8081 lines
330 KiB
Plaintext
8081 lines
330 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
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|
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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,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
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)
|
||
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)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
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) : Wed Oct 9 17:21:38 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
1 0
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*CCEXCI
|
||
.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
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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BASIS
|
||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 2.500
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** 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-pVDZ"
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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-pVDZ"
|
||
|
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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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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: 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 -0.31400996 Isotope 1
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||
1 : 0.00000000 0.00000000 2.18599004 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
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||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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 -0.3140099553
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
|
||
|
||
|
||
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 : 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.542324 0.000000 1.000000 0.000000
|
||
IC 1.542324 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 327673.72 MHz ( 10.930019 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.200000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
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 1.24396018 3.16183119 10.54673360
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.01 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
|
||
-2.492609 -0.579178 -0.165884 -0.066328
|
||
|
||
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) : Wed Oct 9 17:21:38 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 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 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** 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 )
|
||
@ 1 -7.93784106760 4.98D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.954207
|
||
@ MULPOP Li 0.61; H -0.61;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.96625157747 1.32D-01 -2.84D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.977749
|
||
@ MULPOP Li 0.17; H -0.17;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.96880383727 2.22D-02 -2.55D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.983146
|
||
@ MULPOP Li 0.01; H -0.01;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.96894389844 3.26D-03 -1.40D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.983666
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.96894830943 6.19D-04 -4.41D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.983676
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.96894853083 1.41D-04 -2.21D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.983691
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.96894854371 1.26D-05 -1.29D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.983695
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.96894854378 1.71D-06 -7.09D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.983695
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.96894854378 2.30D-07 -8.74D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.968948543781 2.30D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43397742 -0.31436217 0.00589904 0.09778231 0.15136274
|
||
0.31278963 0.37289363 0.71035900 0.84675471 0.96208709
|
||
2.05994665
|
||
|
||
2 B1 0.04481858 0.18338226 0.36654789 1.81491835
|
||
|
||
3 B2 0.04481858 0.18338226 0.36654789 1.81491835
|
||
|
||
4 A2 0.37289363
|
||
|
||
E(LUMO) : 0.00589904 au (symmetry 1)
|
||
- E(HOMO) : -0.31436217 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32026121 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.021 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.968948543781
|
||
@ Nuclear repulsion: 1.200000000000
|
||
@ Electronic energy: -9.168948543781
|
||
|
||
@ Final gradient norm: 0.000000230340
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:38 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9942 -0.0266 -0.1023 0.0135 -0.2627 -0.1986 -0.0000
|
||
2 Li :s -0.0089 0.3842 -0.0372 0.0175 -0.9850 -0.5771 -0.0000
|
||
3 Li :s -0.0025 0.0777 0.8547 -0.7721 1.5319 0.4061 0.0000
|
||
4 Li :pz -0.0186 0.3506 -0.1496 0.3485 0.9472 -0.5123 -0.0000
|
||
5 Li :pz 0.0036 -0.0203 -0.5033 -1.0697 -0.3831 0.2282 -0.0000
|
||
6 Li :dxx 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 -0.5000
|
||
7 Li :dyy 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 0.5000
|
||
8 Li :dzz -0.0049 0.0343 0.0323 0.0057 -0.0752 0.4309 -0.0000
|
||
9 H :s 0.0123 0.7207 -0.1195 0.1603 0.0158 0.1684 -0.0000
|
||
10 H :s 0.0140 -0.2236 -0.1033 0.3879 -0.4922 0.1133 0.0000
|
||
11 H :pz -0.0010 -0.0196 0.0070 -0.0077 0.0363 -0.0021 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.7823 -1.8186 -0.9542 1.7671
|
||
2 Li :s -3.3579 -3.9733 -3.0963 4.3922
|
||
3 Li :s -0.4826 0.3871 0.2308 -0.1941
|
||
4 Li :pz 0.1862 -3.1924 -1.4558 2.2824
|
||
5 Li :pz -0.1258 0.1049 0.3769 -0.2499
|
||
6 Li :dxx 0.9285 0.4580 0.7521 -0.7313
|
||
7 Li :dyy 0.9285 0.4580 0.7521 -0.7313
|
||
8 Li :dzz 1.0862 -0.8934 -0.0463 0.0252
|
||
9 H :s -0.7257 -0.4966 2.3485 -0.0228
|
||
10 H :s 0.7092 5.6714 -0.5202 -3.3727
|
||
11 H :pz 0.0016 0.0865 -0.0382 1.2273
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0634 -1.2716 0.1432 -0.2788
|
||
2 Li :px 0.9571 0.8537 -0.0463 0.0981
|
||
3 Li :dxz -0.0513 0.1091 0.9978 -0.3364
|
||
4 H :px 0.0096 -0.0087 -0.0146 1.0825
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0634 -1.2716 0.1432 -0.2788
|
||
2 Li :py 0.9571 0.8537 -0.0463 0.0981
|
||
3 Li :dyz -0.0513 0.1091 0.9978 -0.3364
|
||
4 H :py 0.0096 -0.0087 -0.0146 1.0825
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:38 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4340
|
||
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 : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9923036722074432
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9923023800801927
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9923858086187707
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9923947068597343
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9923929225876487
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9923930650575405
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9923930719167036
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.992393071917
|
||
Final 2-norm of the CC vector function: 6.53889462D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
|
||
Total MP2 energy: -7.9923036722
|
||
|
||
Total CC2 energy: -7.9923930719
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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 0.1490561108 4.0560231008
|
||
2 0.2548889101 6.9358800635
|
||
3 0.2891698166 7.8687109812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.843336961080592
|
||
@@ 1 2 -7.737504161820535
|
||
@@ 1 3 -7.703223255323941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3430 %
|
||
|
||
Double Excitation Contribution : 3.6570 %
|
||
|
||
||T1||/||T2|| : 5.1327
|
||
|
||
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 | | 0.933062 |
|
||
| 1 1 | 3 1 | 3 | | -0.271160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088930 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.115833 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078499 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.060459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196309
|
||
|
||
Printed all double excitations greater than 0.038247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2260 %
|
||
|
||
Double Excitation Contribution : 2.7740 %
|
||
|
||
||T1||/||T2|| : 5.9202
|
||
|
||
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 | | 0.969490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050952 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117507 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053177 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.038558 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.054717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.197206
|
||
|
||
Printed all double excitations greater than 0.033311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0415 %
|
||
|
||
Double Excitation Contribution : 3.9585 %
|
||
|
||
||T1||/||T2|| : 4.9257
|
||
|
||
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 | | 0.284530 |
|
||
| 1 1 | 3 1 | 3 | | 0.926919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.096869 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.110769 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081663 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.066952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196002
|
||
|
||
Printed all double excitations greater than 0.039792
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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 0.1298042880 3.5321543541
|
||
2 0.2235076253 6.0819518662
|
||
3 0.2893690479 7.8741323402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.862588783870502
|
||
@@ 1 2 -7.768885446606697
|
||
@@ 1 3 -7.703024024041643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4915 %
|
||
|
||
||T1||/||T2|| : 14.2291
|
||
|
||
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 | | 0.891996 |
|
||
| 1 1 | 2 1 | 2 | | -0.336353 |
|
||
| 1 1 | 3 1 | 3 | | -0.231614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039108 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036612 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.015755 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.031601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.199508
|
||
|
||
|
||
Printed all double excitations greater than 0.014021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6029 %
|
||
|
||
||T1||/||T2|| : 12.8401
|
||
|
||
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 | | 0.305656 |
|
||
| 1 1 | 2 1 | 2 | | 0.908051 |
|
||
| 1 1 | 3 1 | 3 | | -0.219879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054593 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017820 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025241 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.022495 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.030122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9301 %
|
||
|
||
||T1||/||T2|| : 10.3209
|
||
|
||
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 | | 0.295666 |
|
||
| 1 1 | 3 1 | 3 | | 0.939383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035987 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038199 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052726 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040932 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.032774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019288
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1866723764 5.0796137551
|
||
2 0.2918115441 7.9405960442
|
||
3 0.4575595360 12.4508283324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.805720695535386
|
||
@@ 2 2 -7.700581527786111
|
||
@@ 2 3 -7.534833535940781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6187 %
|
||
|
||
Double Excitation Contribution : 4.3813 %
|
||
|
||
||T1||/||T2|| : 4.6717
|
||
|
||
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 | | 0.907345 |
|
||
| 2 1 | 2 1 | 2 | | -0.361062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094077 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.119266 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084865 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064046 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.195570
|
||
|
||
Printed all double excitations greater than 0.041863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1758 %
|
||
|
||
Double Excitation Contribution : 3.8242 %
|
||
|
||
||T1||/||T2|| : 5.0149
|
||
|
||
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 | | 0.361831 |
|
||
| 2 1 | 2 1 | 2 | | 0.910619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069046 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.079770 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.088919 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.091464 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.196139
|
||
|
||
Printed all double excitations greater than 0.039111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9840 %
|
||
|
||
Double Excitation Contribution : 3.0160 %
|
||
|
||
||T1||/||T2|| : 5.6707
|
||
|
||
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 | | -0.983147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044059 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041401 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.057336 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083951 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.073318 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.043504 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.074127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.196961
|
||
|
||
Printed all double excitations greater than 0.034733
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1660660458 4.5188869773
|
||
2 0.2783763172 7.5750049233
|
||
3 0.4111436772 11.1877885653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.826327026085644
|
||
@@ 2 2 -7.714016754679548
|
||
@@ 2 3 -7.581249394733101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5428 %
|
||
|
||
||T1||/||T2|| : 13.5358
|
||
|
||
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 | | 0.845516 |
|
||
| 2 1 | 2 1 | 2 | | -0.490691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028605 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043173 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028982 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.016386 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8159 %
|
||
|
||
||T1||/||T2|| : 11.0254
|
||
|
||
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 | | 0.514884 |
|
||
| 2 1 | 2 1 | 2 | | 0.831540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027787 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040276 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025035 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020041 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030185 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.041314 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027959 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.025965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199182
|
||
|
||
|
||
Printed all double excitations greater than 0.018066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 12.9263
|
||
|
||
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 | | -0.253882 |
|
||
| 2 1 | 3 1 | 3 | | -0.960384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020595 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018792 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.033574 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039065 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030918 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.024576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.015426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1866723764 5.0796137551
|
||
2 0.2918115441 7.9405960442
|
||
3 0.4575595360 12.4508283324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.805720695535385
|
||
@@ 3 2 -7.700581527786111
|
||
@@ 3 3 -7.534833535940781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6187 %
|
||
|
||
Double Excitation Contribution : 4.3813 %
|
||
|
||
||T1||/||T2|| : 4.6717
|
||
|
||
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 | | 0.907345 |
|
||
| 3 1 | 2 1 | 2 | | -0.361062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094077 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.119266 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084865 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064046 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.195570
|
||
|
||
Printed all double excitations greater than 0.041863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1758 %
|
||
|
||
Double Excitation Contribution : 3.8242 %
|
||
|
||
||T1||/||T2|| : 5.0149
|
||
|
||
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 | | 0.361831 |
|
||
| 3 1 | 2 1 | 2 | | 0.910619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069046 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.079770 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.088919 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.091464 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.196139
|
||
|
||
Printed all double excitations greater than 0.039111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9840 %
|
||
|
||
Double Excitation Contribution : 3.0160 %
|
||
|
||
||T1||/||T2|| : 5.6707
|
||
|
||
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 | | -0.983147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044059 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041401 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.057336 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083951 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.073318 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.043504 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.074127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.196961
|
||
|
||
Printed all double excitations greater than 0.034733
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1660660458 4.5188869773
|
||
2 0.2783763172 7.5750049233
|
||
3 0.4111436772 11.1877885653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.826327026085644
|
||
@@ 3 2 -7.714016754679550
|
||
@@ 3 3 -7.581249394733101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5428 %
|
||
|
||
||T1||/||T2|| : 13.5358
|
||
|
||
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 | | 0.845516 |
|
||
| 3 1 | 2 1 | 2 | | -0.490691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028605 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043173 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028982 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.016386 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8159 %
|
||
|
||
||T1||/||T2|| : 11.0254
|
||
|
||
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 | | 0.514884 |
|
||
| 3 1 | 2 1 | 2 | | 0.831540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027787 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040276 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025035 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020041 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030185 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.041314 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027959 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.025965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199182
|
||
|
||
|
||
Printed all double excitations greater than 0.018066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 12.9263
|
||
|
||
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 | | -0.253882 |
|
||
| 3 1 | 3 1 | 3 | | -0.960384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020595 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018792 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.033574 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039065 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030918 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.024576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.015426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4442273994 12.0880424418
|
||
2 0.7190002486 19.5649920116
|
||
3 0.8569251897 23.3181205748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.548165672510837
|
||
@@ 4 2 -7.273392823321832
|
||
@@ 4 3 -7.135467882263518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4667 %
|
||
|
||
Double Excitation Contribution : 4.5333 %
|
||
|
||
||T1||/||T2|| : 4.5890
|
||
|
||
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 | | 0.977071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049443 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043712 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043712 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.054474 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.084838 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.098960 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.098349 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.067468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.195414
|
||
|
||
Printed all double excitations greater than 0.042583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2115 %
|
||
|
||
Double Excitation Contribution : 99.7885 %
|
||
|
||
||T1||/||T2|| : 0.0460
|
||
|
||
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 | | 0.045989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.045989
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.707112 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4422723140 12.0348418625
|
||
2 0.7183615079 19.5476109942
|
||
3 0.8569254593 23.3181279132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.550120757887366
|
||
@@ 4 2 -7.274031563976153
|
||
@@ 4 3 -7.135467612584026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5996 %
|
||
|
||
||T1||/||T2|| : 12.8751
|
||
|
||
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 | | 0.996997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.033533 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.044719 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.036775 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.033417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.015487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
|
||
|
||
||T1||/||T2|| : 0.0017
|
||
|
||
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 | | 0.001671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000334
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9923930719167036
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9983040751074022
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0007441728227260
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0008531884223082
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0009096702721259
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0009033889390917
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0009024492080911
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0009045091986692
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0009049924107352
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0009049318222747
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0009049041551581
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0009049051318204
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.000904905132
|
||
Final 2-norm of the CC vector function: 3.03040809D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
|
||
Total RSTAR energy: -7.9923930719
|
||
|
||
Total CCSD energy: -8.0009049051
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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 0.1399621353 3.8085634377
|
||
2 0.2455615906 6.6820707883
|
||
3 0.2825088957 7.6874581032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.860942769860895
|
||
@@ 1 2 -7.755343314559476
|
||
@@ 1 3 -7.718396009447959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
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 | | 0.904952 |
|
||
| 1 1 | 3 1 | 3 | | -0.269065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9546 %
|
||
|
||
Double Excitation Contribution : 7.0454 %
|
||
|
||
||T1||/||T2|| : 3.6323
|
||
|
||
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 | | 0.942963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.192826
|
||
|
||
Printed all double excitations greater than 0.053086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9457 %
|
||
|
||
Double Excitation Contribution : 8.0543 %
|
||
|
||
||T1||/||T2|| : 3.3787
|
||
|
||
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 | | 0.291191 |
|
||
| 1 1 | 3 1 | 3 | | 0.901076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.191777
|
||
|
||
Printed all double excitations greater than 0.056760
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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 0.1269496088 3.4544745811
|
||
2 0.2201506233 5.9906031939
|
||
3 0.2820883531 7.6760145576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.873955296306451
|
||
@@ 1 2 -7.780754281859315
|
||
@@ 1 3 -7.718816552021499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
|
||
|
||
||T1||/||T2|| : 8.9912
|
||
|
||
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 | | 0.899349 |
|
||
| 1 1 | 2 1 | 2 | | -0.305033 |
|
||
| 1 1 | 3 1 | 3 | | -0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
|
||
|
||
||T1||/||T2|| : 8.2479
|
||
|
||
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 | | 0.251775 |
|
||
| 1 1 | 2 1 | 2 | | 0.921300 |
|
||
| 1 1 | 3 1 | 3 | | -0.216741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1512 %
|
||
|
||
||T1||/||T2|| : 6.7444
|
||
|
||
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 | | 0.302693 |
|
||
| 1 1 | 3 1 | 3 | | 0.929344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1775804339 4.8322094142
|
||
2 0.2835902784 7.7168840227
|
||
3 0.4478597766 12.1868844525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.823324471262098
|
||
@@ 2 2 -7.717314626769560
|
||
@@ 2 3 -7.553045128558056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 2 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 2 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8511 %
|
||
|
||
Double Excitation Contribution : 8.1489 %
|
||
|
||
||T1||/||T2|| : 3.3573
|
||
|
||
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 | | -0.955629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191678
|
||
|
||
Printed all double excitations greater than 0.057092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1609569057 4.3798602023
|
||
2 0.2722234757 7.4075775882
|
||
3 0.4048452432 11.0163994593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.839947999430218
|
||
@@ 2 2 -7.728681429432029
|
||
@@ 2 3 -7.596059661893969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 2 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 2 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | | -0.225918 |
|
||
| 2 1 | 3 1 | 3 | | -0.961736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1775804339 4.8322094142
|
||
2 0.2835902784 7.7168840227
|
||
3 0.4478597766 12.1868844525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.823324471262098
|
||
@@ 3 2 -7.717314626769561
|
||
@@ 3 3 -7.553045128558055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 3 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 3 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8511 %
|
||
|
||
Double Excitation Contribution : 8.1489 %
|
||
|
||
||T1||/||T2|| : 3.3573
|
||
|
||
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 | | -0.955629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191678
|
||
|
||
Printed all double excitations greater than 0.057092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1609569057 4.3798602023
|
||
2 0.2722234757 7.4075775882
|
||
3 0.4048452432 11.0163994593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.839947999430217
|
||
@@ 3 2 -7.728681429432030
|
||
@@ 3 3 -7.596059661893969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 3 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 3 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | | -0.225918 |
|
||
| 3 1 | 3 1 | 3 | | -0.961736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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 0.4319452796 11.7538289620
|
||
2 0.6026908079 16.4000511322
|
||
3 0.7008794763 19.0719007151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.568959625491662
|
||
@@ 4 2 -7.398214097281200
|
||
@@ 4 3 -7.300025428808196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3985 %
|
||
|
||
Double Excitation Contribution : 10.6015 %
|
||
|
||
||T1||/||T2|| : 2.9039
|
||
|
||
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 | | 0.945508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.945508
|
||
|
||
Printed all double excitations greater than 0.065120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0916 %
|
||
|
||
Double Excitation Contribution : 98.9084 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
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 | | -0.104479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.104479
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632105 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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 0.4328211528 11.7776626835
|
||
2 0.5853416703 15.9279570850
|
||
3 0.7058482463 19.2071078244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.568083752314487
|
||
@@ 4 2 -7.415563234817789
|
||
@@ 4 3 -7.295056658818197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
|
||
|
||
||T1||/||T2|| : 6.9418
|
||
|
||
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 | | 0.989783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
|
||
Printed all double excitations greater than 0.028517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8007 %
|
||
|
||
||T1||/||T2|| : 0.0447
|
||
|
||
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 | | -0.044642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.044642
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0009049051318204
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0009049093412230
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.000904909341
|
||
Final 2-norm of the CC vector function: 1.01780450D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
|
||
Total RSTAR energy: -8.0009049051
|
||
|
||
Total CC3 energy: -8.0009049093
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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= 0.282509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1399621427 3.8085636398
|
||
2 0.2455615911 6.6820708014
|
||
3 0.2825088992 7.6874581987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.860942766642622
|
||
@@ 1 2 -7.755343318286622
|
||
@@ 1 3 -7.718396010148277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
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 | | 0.904952 |
|
||
| 1 1 | 3 1 | 3 | | -0.269065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9546 %
|
||
|
||
Double Excitation Contribution : 7.0454 %
|
||
|
||
||T1||/||T2|| : 3.6323
|
||
|
||
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 | | 0.942963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.192826
|
||
|
||
Printed all double excitations greater than 0.053086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9457 %
|
||
|
||
Double Excitation Contribution : 8.0543 %
|
||
|
||
||T1||/||T2|| : 3.3787
|
||
|
||
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 | | 0.291191 |
|
||
| 1 1 | 3 1 | 3 | | 0.901076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.191777
|
||
|
||
Printed all double excitations greater than 0.056760
|
||
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= 0.282509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139962 3.808564
|
||
2 0.245562 6.682071
|
||
3 0.282509 7.687458
|
||
|
||
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 -7.718396010148277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
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 | | 0.904952 |
|
||
| 1 1 | 3 1 | 3 | | -0.269065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9546 %
|
||
|
||
Double Excitation Contribution : 7.0454 %
|
||
|
||
||T1||/||T2|| : 3.6323
|
||
|
||
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 | | 0.942963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.192826
|
||
|
||
Printed all double excitations greater than 0.053086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9457 %
|
||
|
||
Double Excitation Contribution : 8.0543 %
|
||
|
||
||T1||/||T2|| : 3.3787
|
||
|
||
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 | | 0.291191 |
|
||
| 1 1 | 3 1 | 3 | | 0.901076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.191777
|
||
|
||
Printed all double excitations greater than 0.056760
|
||
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= 0.245562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139962 3.808564
|
||
2 0.245562 6.682071
|
||
|
||
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 -7.755343318286622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
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 | | 0.904952 |
|
||
| 1 1 | 3 1 | 3 | | -0.269065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9546 %
|
||
|
||
Double Excitation Contribution : 7.0454 %
|
||
|
||
||T1||/||T2|| : 3.6323
|
||
|
||
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 | | 0.942963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.192826
|
||
|
||
Printed all double excitations greater than 0.053086
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139962 3.808564
|
||
|
||
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 -7.860942766642622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
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 | | 0.904952 |
|
||
| 1 1 | 3 1 | 3 | | -0.269065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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= 0.282088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1269496091 3.4544745874
|
||
2 0.2201506300 5.9906033766
|
||
3 0.2820883570 7.6760146635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.873955300282498
|
||
@@ 1 2 -7.780754279355109
|
||
@@ 1 3 -7.718816552341544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
|
||
|
||
||T1||/||T2|| : 8.9912
|
||
|
||
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 | | 0.899349 |
|
||
| 1 1 | 2 1 | 2 | | -0.305033 |
|
||
| 1 1 | 3 1 | 3 | | -0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
|
||
|
||
||T1||/||T2|| : 8.2479
|
||
|
||
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 | | 0.251775 |
|
||
| 1 1 | 2 1 | 2 | | 0.921300 |
|
||
| 1 1 | 3 1 | 3 | | -0.216741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1512 %
|
||
|
||
||T1||/||T2|| : 6.7444
|
||
|
||
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 | | 0.302693 |
|
||
| 1 1 | 3 1 | 3 | | 0.929344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029334
|
||
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= 0.282088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126950 3.454475
|
||
2 0.220151 5.990603
|
||
3 0.282088 7.676015
|
||
|
||
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 -7.718816552341544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
|
||
|
||
||T1||/||T2|| : 8.9912
|
||
|
||
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 | | 0.899349 |
|
||
| 1 1 | 2 1 | 2 | | -0.305033 |
|
||
| 1 1 | 3 1 | 3 | | -0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
|
||
|
||
||T1||/||T2|| : 8.2479
|
||
|
||
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 | | 0.251775 |
|
||
| 1 1 | 2 1 | 2 | | 0.921300 |
|
||
| 1 1 | 3 1 | 3 | | -0.216741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1512 %
|
||
|
||
||T1||/||T2|| : 6.7444
|
||
|
||
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 | | 0.302693 |
|
||
| 1 1 | 3 1 | 3 | | 0.929344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029334
|
||
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= 0.220151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126950 3.454475
|
||
2 0.220151 5.990603
|
||
|
||
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 -7.780754279355109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
|
||
|
||
||T1||/||T2|| : 8.9912
|
||
|
||
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 | | 0.899349 |
|
||
| 1 1 | 2 1 | 2 | | -0.305033 |
|
||
| 1 1 | 3 1 | 3 | | -0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
|
||
|
||
||T1||/||T2|| : 8.2479
|
||
|
||
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 | | 0.251775 |
|
||
| 1 1 | 2 1 | 2 | | 0.921300 |
|
||
| 1 1 | 3 1 | 3 | | -0.216741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024072
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126950 3.454475
|
||
|
||
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 -7.873955300282498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
|
||
|
||
||T1||/||T2|| : 8.9912
|
||
|
||
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 | | 0.899349 |
|
||
| 1 1 | 2 1 | 2 | | -0.305033 |
|
||
| 1 1 | 3 1 | 3 | | -0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.447860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1775804370 4.8322094991
|
||
2 0.2835902816 7.7168841111
|
||
3 0.4478597795 12.1868845324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.823324472349796
|
||
@@ 2 2 -7.717314627729827
|
||
@@ 2 3 -7.553045129833136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 2 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 2 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8511 %
|
||
|
||
Double Excitation Contribution : 8.1489 %
|
||
|
||
||T1||/||T2|| : 3.3573
|
||
|
||
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 | | -0.955629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191678
|
||
|
||
Printed all double excitations greater than 0.057092
|
||
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= 0.447860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177580 4.832209
|
||
2 0.283590 7.716884
|
||
3 0.447860 12.186885
|
||
|
||
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 -7.553045129833135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 2 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 2 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8511 %
|
||
|
||
Double Excitation Contribution : 8.1489 %
|
||
|
||
||T1||/||T2|| : 3.3573
|
||
|
||
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 | | -0.955629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191678
|
||
|
||
Printed all double excitations greater than 0.057092
|
||
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= 0.283590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177580 4.832209
|
||
2 0.283590 7.716884
|
||
|
||
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 -7.717314627729827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 2 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 2 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177580 4.832209
|
||
|
||
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 -7.823324472349796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 2 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.404845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1609569094 4.3798603039
|
||
2 0.2722234794 7.4075776885
|
||
3 0.4048452478 11.0163995829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.839947999906553
|
||
@@ 2 2 -7.728681429956637
|
||
@@ 2 3 -7.596059661560775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 2 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 2 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | | -0.225918 |
|
||
| 2 1 | 3 1 | 3 | | -0.961736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026773
|
||
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= 0.404845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160957 4.379860
|
||
2 0.272223 7.407578
|
||
3 0.404845 11.016400
|
||
|
||
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 -7.596059661560775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 2 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 2 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | | -0.225918 |
|
||
| 2 1 | 3 1 | 3 | | -0.961736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026773
|
||
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= 0.272223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160957 4.379860
|
||
2 0.272223 7.407578
|
||
|
||
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 -7.728681429956637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 2 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 2 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160957 4.379860
|
||
|
||
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 -7.839947999906553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 2 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.447860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1775804370 4.8322094991
|
||
2 0.2835902816 7.7168841111
|
||
3 0.4478597795 12.1868845324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.823324472349796
|
||
@@ 3 2 -7.717314627729827
|
||
@@ 3 3 -7.553045129833137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 3 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 3 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8511 %
|
||
|
||
Double Excitation Contribution : 8.1489 %
|
||
|
||
||T1||/||T2|| : 3.3573
|
||
|
||
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 | | -0.955629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191678
|
||
|
||
Printed all double excitations greater than 0.057092
|
||
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= 0.447860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177580 4.832209
|
||
2 0.283590 7.716884
|
||
3 0.447860 12.186885
|
||
|
||
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 -7.553045129833136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 3 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 3 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8511 %
|
||
|
||
Double Excitation Contribution : 8.1489 %
|
||
|
||
||T1||/||T2|| : 3.3573
|
||
|
||
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 | | -0.955629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191678
|
||
|
||
Printed all double excitations greater than 0.057092
|
||
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= 0.283590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177580 4.832209
|
||
2 0.283590 7.716884
|
||
|
||
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 -7.717314627729827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 3 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5124 %
|
||
|
||
Double Excitation Contribution : 8.4876 %
|
||
|
||
||T1||/||T2|| : 3.2836
|
||
|
||
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 | | 0.376778 |
|
||
| 3 1 | 2 1 | 2 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191324
|
||
|
||
Printed all double excitations greater than 0.058267
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177580 4.832209
|
||
|
||
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 -7.823324472349796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7878 %
|
||
|
||
Double Excitation Contribution : 9.2122 %
|
||
|
||
||T1||/||T2|| : 3.1393
|
||
|
||
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 | | 0.876959 |
|
||
| 3 1 | 2 1 | 2 | | -0.368364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.404845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1609569094 4.3798603039
|
||
2 0.2722234794 7.4075776885
|
||
3 0.4048452478 11.0163995829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.839947999906553
|
||
@@ 3 2 -7.728681429956638
|
||
@@ 3 3 -7.596059661560775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 3 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 3 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | | -0.225918 |
|
||
| 3 1 | 3 1 | 3 | | -0.961736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026773
|
||
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= 0.404845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160957 4.379860
|
||
2 0.272223 7.407578
|
||
3 0.404845 11.016400
|
||
|
||
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 -7.596059661560775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 3 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 3 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | | -0.225918 |
|
||
| 3 1 | 3 1 | 3 | | -0.961736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026773
|
||
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= 0.272223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160957 4.379860
|
||
2 0.272223 7.407578
|
||
|
||
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 -7.728681429956638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 3 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
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 | | 0.500629 |
|
||
| 3 1 | 2 1 | 2 | | 0.835902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160957 4.379860
|
||
|
||
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 -7.839947999906553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
|
||
|
||
||T1||/||T2|| : 7.7436
|
||
|
||
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 | | 0.846517 |
|
||
| 3 1 | 2 1 | 2 | | -0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025615
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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= 0.700879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4319452828 11.7538290483
|
||
2 0.6026908121 16.4000512467
|
||
3 0.7008794805 19.0719008297
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.568959626526658
|
||
@@ 4 2 -7.398214097283813
|
||
@@ 4 3 -7.300025428808204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3985 %
|
||
|
||
Double Excitation Contribution : 10.6015 %
|
||
|
||
||T1||/||T2|| : 2.9039
|
||
|
||
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 | | 0.945508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.945508
|
||
|
||
Printed all double excitations greater than 0.065120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0916 %
|
||
|
||
Double Excitation Contribution : 98.9084 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
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 | | -0.104479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.020896
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632105 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.700879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431945 11.753829
|
||
2 0.602691 16.400051
|
||
3 0.700879 19.071901
|
||
|
||
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 -7.300025428808203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3985 %
|
||
|
||
Double Excitation Contribution : 10.6015 %
|
||
|
||
||T1||/||T2|| : 2.9039
|
||
|
||
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 | | 0.945508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.945508
|
||
|
||
Printed all double excitations greater than 0.065120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0916 %
|
||
|
||
Double Excitation Contribution : 98.9084 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
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 | | -0.104479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.104479
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632105 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.602691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431945 11.753829
|
||
2 0.602691 16.400051
|
||
|
||
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 -7.398214097283814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3985 %
|
||
|
||
Double Excitation Contribution : 10.6015 %
|
||
|
||
||T1||/||T2|| : 2.9039
|
||
|
||
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 | | 0.945508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.945508
|
||
|
||
Printed all double excitations greater than 0.065120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0916 %
|
||
|
||
Double Excitation Contribution : 98.9084 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
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 | | -0.104479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.104479
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431945 11.753829
|
||
|
||
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 -7.568959626526658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3985 %
|
||
|
||
Double Excitation Contribution : 10.6015 %
|
||
|
||
||T1||/||T2|| : 2.9039
|
||
|
||
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 | | 0.945508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.945508
|
||
|
||
Printed all double excitations greater than 0.065120
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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= 0.705848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4328211569 11.7776627934
|
||
2 0.5853416745 15.9279571996
|
||
3 0.7058482505 19.2071079391
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.568083752486997
|
||
@@ 4 2 -7.415563234817794
|
||
@@ 4 3 -7.295056658811243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
|
||
|
||
||T1||/||T2|| : 6.9418
|
||
|
||
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 | | 0.989783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.989783
|
||
|
||
|
||
Printed all double excitations greater than 0.028517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8007 %
|
||
|
||
||T1||/||T2|| : 0.0447
|
||
|
||
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 | | -0.044642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.008928
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
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= 0.705848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432821 11.777663
|
||
2 0.585342 15.927957
|
||
3 0.705848 19.207108
|
||
|
||
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 -7.295056658811243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
|
||
|
||
||T1||/||T2|| : 6.9418
|
||
|
||
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 | | 0.989783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.989783
|
||
|
||
|
||
Printed all double excitations greater than 0.028517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8007 %
|
||
|
||
||T1||/||T2|| : 0.0447
|
||
|
||
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 | | -0.044642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.008928
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
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= 0.585342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432821 11.777663
|
||
2 0.585342 15.927957
|
||
|
||
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 -7.415563234817794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
|
||
|
||
||T1||/||T2|| : 6.9418
|
||
|
||
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 | | 0.989783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.989783
|
||
|
||
|
||
Printed all double excitations greater than 0.028517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432821 11.777663
|
||
|
||
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 -7.568083752486997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
|
||
|
||
||T1||/||T2|| : 6.9418
|
||
|
||
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 | | 0.989783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.989783
|
||
|
||
|
||
Printed all double excitations greater than 0.028517
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
Total MP2 energy: -7.9923036722
|
||
Total CC2 energy: -7.9923930719
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1490561 | 4.05602 | 32714.035 | 96.34 |
|
||
| ^1A1 | 2 | 0.2548889 | 6.93588 | 55941.649 | 97.23 |
|
||
| ^1A1 | 3 | 0.2891698 | 7.86871 | 63465.438 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1298043 | 3.53215 | 28488.748 | 99.51 |
|
||
| ^3A1 | 2 | 0.2235076 | 6.08195 | 49054.253 | 99.40 |
|
||
| ^3A1 | 3 | 0.2893690 | 7.87413 | 63509.165 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1866724 | 5.07961 | 40969.851 | 95.62 |
|
||
| ^1B1 | 2 | 0.2918115 | 7.94060 | 64045.230 | 96.18 |
|
||
| ^1B1 | 3 | 0.4575595 | 12.45083 | 100422.710 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1660660 | 4.51889 | 36447.284 | 99.46 |
|
||
| ^3B1 | 2 | 0.2783763 | 7.57500 | 61096.539 | 99.18 |
|
||
| ^3B1 | 3 | 0.4111437 | 11.18779 | 90235.606 | 99.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1866724 | 5.07961 | 40969.851 | 95.62 |
|
||
| ^1B2 | 2 | 0.2918115 | 7.94060 | 64045.230 | 96.18 |
|
||
| ^1B2 | 3 | 0.4575595 | 12.45083 | 100422.710 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1660660 | 4.51889 | 36447.284 | 99.46 |
|
||
| ^3B2 | 2 | 0.2783763 | 7.57500 | 61096.539 | 99.18 |
|
||
| ^3B2 | 3 | 0.4111437 | 11.18779 | 90235.606 | 99.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4442274 | 12.08804 | 97496.644 | 95.47 |
|
||
| ^1A2 | 2 | 0.7190002 | 19.56499 | 157802.313 | 0.21 |
|
||
| ^1A2 | 3 | 0.8569252 | 23.31812 | 188073.338 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4422723 | 12.03484 | 97067.552 | 99.40 |
|
||
| ^3A2 | 2 | 0.7183615 | 19.54761 | 157662.126 | 0.00 |
|
||
| ^3A2 | 3 | 0.8569255 | 23.31813 | 188073.398 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8433369611
|
||
2 ^1A1 -7.7375041618
|
||
3 ^1A1 -7.7032232553
|
||
1 ^3A1 -7.8625887839
|
||
2 ^3A1 -7.7688854466
|
||
3 ^3A1 -7.7030240240
|
||
1 ^1B1 -7.8057206955
|
||
2 ^1B1 -7.7005815278
|
||
3 ^1B1 -7.5348335359
|
||
1 ^3B1 -7.8263270261
|
||
2 ^3B1 -7.7140167547
|
||
3 ^3B1 -7.5812493947
|
||
1 ^1B2 -7.8057206955
|
||
2 ^1B2 -7.7005815278
|
||
3 ^1B2 -7.5348335359
|
||
1 ^3B2 -7.8263270261
|
||
2 ^3B2 -7.7140167547
|
||
3 ^3B2 -7.5812493947
|
||
1 ^1A2 -7.5481656725
|
||
2 ^1A2 -7.2733928233
|
||
3 ^1A2 -7.1354678823
|
||
1 ^3A2 -7.5501207579
|
||
2 ^3A2 -7.2740315640
|
||
3 ^3A2 -7.1354676126
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
Total RSTAR energy: -7.9923930719
|
||
Total CCSD energy: -8.0009049051
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1399621 | 3.80856 | 30718.138 | 91.35 |
|
||
| ^1A1 | 2 | 0.2455616 | 6.68207 | 53894.539 | 92.95 |
|
||
| ^1A1 | 3 | 0.2825089 | 7.68746 | 62003.535 | 91.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1269496 | 3.45447 | 27862.218 | 98.78 |
|
||
| ^3A1 | 2 | 0.2201506 | 5.99060 | 48317.476 | 98.55 |
|
||
| ^3A1 | 3 | 0.2820884 | 7.67601 | 61911.237 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1775804 | 4.83221 | 38974.400 | 90.79 |
|
||
| ^1B1 | 2 | 0.2835903 | 7.71688 | 62240.871 | 91.51 |
|
||
| ^1B1 | 3 | 0.4478598 | 12.18688 | 98293.858 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1609569 | 4.37986 | 35325.957 | 98.36 |
|
||
| ^3B1 | 2 | 0.2722235 | 7.40758 | 59746.146 | 98.04 |
|
||
| ^3B1 | 3 | 0.4048452 | 11.01640 | 88853.260 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1775804 | 4.83221 | 38974.400 | 90.79 |
|
||
| ^1B2 | 2 | 0.2835903 | 7.71688 | 62240.871 | 91.51 |
|
||
| ^1B2 | 3 | 0.4478598 | 12.18688 | 98293.858 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1609569 | 4.37986 | 35325.957 | 98.36 |
|
||
| ^3B2 | 2 | 0.2722235 | 7.40758 | 59746.146 | 98.04 |
|
||
| ^3B2 | 3 | 0.4048452 | 11.01640 | 88853.260 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4319453 | 11.75383 | 94801.030 | 89.40 |
|
||
| ^1A2 | 2 | 0.6026908 | 16.40005 | 132275.342 | 1.09 |
|
||
| ^1A2 | 3 | 0.7008795 | 19.07190 | 153825.263 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4328212 | 11.77766 | 94993.262 | 97.97 |
|
||
| ^3A2 | 2 | 0.5853417 | 15.92796 | 128467.646 | 0.00 |
|
||
| ^3A2 | 3 | 0.7058482 | 19.20711 | 154915.782 | 0.20 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8609427699
|
||
2 ^1A1 -7.7553433146
|
||
3 ^1A1 -7.7183960094
|
||
1 ^3A1 -7.8739552963
|
||
2 ^3A1 -7.7807542819
|
||
3 ^3A1 -7.7188165520
|
||
1 ^1B1 -7.8233244713
|
||
2 ^1B1 -7.7173146268
|
||
3 ^1B1 -7.5530451286
|
||
1 ^3B1 -7.8399479994
|
||
2 ^3B1 -7.7286814294
|
||
3 ^3B1 -7.5960596619
|
||
1 ^1B2 -7.8233244713
|
||
2 ^1B2 -7.7173146268
|
||
3 ^1B2 -7.5530451286
|
||
1 ^3B2 -7.8399479994
|
||
2 ^3B2 -7.7286814294
|
||
3 ^3B2 -7.5960596619
|
||
1 ^1A2 -7.5689596255
|
||
2 ^1A2 -7.3982140973
|
||
3 ^1A2 -7.3000254288
|
||
1 ^3A2 -7.5680837523
|
||
2 ^3A2 -7.4155632348
|
||
3 ^3A2 -7.2950566588
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
Total RSTAR energy: -8.0009049051
|
||
Total CC3 energy: -8.0009049093
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1399621 | 3.80856 | 30718.139 | 91.35 |
|
||
| ^1A1 | 2 | 0.2455616 | 6.68207 | 53894.539 | 92.95 |
|
||
| ^1A1 | 3 | 0.2825089 | 7.68746 | 62003.536 | 91.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1269496 | 3.45447 | 27862.218 | 98.78 |
|
||
| ^3A1 | 2 | 0.2201506 | 5.99060 | 48317.478 | 98.55 |
|
||
| ^3A1 | 3 | 0.2820884 | 7.67601 | 61911.238 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1775804 | 4.83221 | 38974.401 | 90.79 |
|
||
| ^1B1 | 2 | 0.2835903 | 7.71688 | 62240.872 | 91.51 |
|
||
| ^1B1 | 3 | 0.4478598 | 12.18688 | 98293.859 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1609569 | 4.37986 | 35325.958 | 98.36 |
|
||
| ^3B1 | 2 | 0.2722235 | 7.40758 | 59746.147 | 98.04 |
|
||
| ^3B1 | 3 | 0.4048452 | 11.01640 | 88853.261 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1775804 | 4.83221 | 38974.401 | 90.79 |
|
||
| ^1B2 | 2 | 0.2835903 | 7.71688 | 62240.872 | 91.51 |
|
||
| ^1B2 | 3 | 0.4478598 | 12.18688 | 98293.859 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1609569 | 4.37986 | 35325.958 | 98.36 |
|
||
| ^3B2 | 2 | 0.2722235 | 7.40758 | 59746.147 | 98.04 |
|
||
| ^3B2 | 3 | 0.4048452 | 11.01640 | 88853.261 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4319453 | 11.75383 | 94801.031 | 89.40 |
|
||
| ^1A2 | 2 | 0.6026908 | 16.40005 | 132275.343 | 1.09 |
|
||
| ^1A2 | 3 | 0.7008795 | 19.07190 | 153825.264 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4328212 | 11.77766 | 94993.263 | 97.97 |
|
||
| ^3A2 | 2 | 0.5853417 | 15.92796 | 128467.647 | 0.00 |
|
||
| ^3A2 | 3 | 0.7058483 | 19.20711 | 154915.783 | 0.20 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8609427666
|
||
2 ^1A1 -7.7553433183
|
||
3 ^1A1 -7.7183960101
|
||
1 ^3A1 -7.8739553003
|
||
2 ^3A1 -7.7807542794
|
||
3 ^3A1 -7.7188165523
|
||
1 ^1B1 -7.8233244723
|
||
2 ^1B1 -7.7173146277
|
||
3 ^1B1 -7.5530451298
|
||
1 ^3B1 -7.8399479999
|
||
2 ^3B1 -7.7286814300
|
||
3 ^3B1 -7.5960596616
|
||
1 ^1B2 -7.8233244723
|
||
2 ^1B2 -7.7173146277
|
||
3 ^1B2 -7.5530451298
|
||
1 ^3B2 -7.8399479999
|
||
2 ^3B2 -7.7286814300
|
||
3 ^3B2 -7.5960596616
|
||
1 ^1A2 -7.5689596265
|
||
2 ^1A2 -7.3982140973
|
||
3 ^1A2 -7.3000254288
|
||
1 ^3A2 -7.5680837525
|
||
2 ^3A2 -7.4155632348
|
||
3 ^3A2 -7.2950566588
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 117.428 17.864
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:56 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 58 seconds
|
||
Total wall time used in DALTON: 17.90 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:56 2019
|
||
Host name : nazare020.cluster
|