8670 lines
360 KiB
Plaintext
8670 lines
360 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
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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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
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 16:20:13 2019
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Host name : nazare076.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/BF/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
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Compilation information
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||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
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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||
2 0
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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||
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BASIS
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||
cc-pVTZ
|
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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=5.0 Atoms=1
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||
B 0.0000000 0.0000000000 0.000
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||
Charge=9.0 Atoms=1
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F 0.00000000 0.0000000000 1.900
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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
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 5.00000
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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 = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
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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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9 : 0.00000000 0.00000000 0.69707688 Isotope 1
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||
5 : 0.00000000 0.00000000 -1.20292312 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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||
|
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* The point group was generated by:
|
||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
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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||
-----+--------------------
|
||
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
|
||
---------------
|
||
|
||
B 11.009305
|
||
F 18.998403
|
||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.046179 0.000000 1.000000 0.000000
|
||
IC 7.046179 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 71723.84 MHz ( 2.392450 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.684210526316 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 32 16 16 6
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B s 4
|
||
5 B pz 7
|
||
6 B pz 10
|
||
7 B pz 13
|
||
8 B dxx 14
|
||
9 B dyy 17
|
||
10 B dzz 19
|
||
11 B dxx 20
|
||
12 B dyy 23
|
||
13 B dzz 25
|
||
14 B fxxz 28
|
||
15 B fyyz 33
|
||
16 B fzzz 35
|
||
17 F s 36
|
||
18 F s 37
|
||
19 F s 38
|
||
20 F s 39
|
||
21 F pz 42
|
||
22 F pz 45
|
||
23 F pz 48
|
||
24 F dxx 49
|
||
25 F dyy 52
|
||
26 F dzz 54
|
||
27 F dxx 55
|
||
28 F dyy 58
|
||
29 F dzz 60
|
||
30 F fxxz 63
|
||
31 F fyyz 68
|
||
32 F fzzz 70
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
33 B px 5
|
||
34 B px 8
|
||
35 B px 11
|
||
36 B dxz 16
|
||
37 B dxz 22
|
||
38 B fxxx 26
|
||
39 B fxyy 29
|
||
40 B fxzz 31
|
||
41 F px 40
|
||
42 F px 43
|
||
43 F px 46
|
||
44 F dxz 51
|
||
45 F dxz 57
|
||
46 F fxxx 61
|
||
47 F fxyy 64
|
||
48 F fxzz 66
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
49 B py 6
|
||
50 B py 9
|
||
51 B py 12
|
||
52 B dyz 18
|
||
53 B dyz 24
|
||
54 B fxxy 27
|
||
55 B fyyy 32
|
||
56 B fyzz 34
|
||
57 F py 41
|
||
58 F py 44
|
||
59 F py 47
|
||
60 F dyz 53
|
||
61 F dyz 59
|
||
62 F fxxy 62
|
||
63 F fyyy 67
|
||
64 F fyzz 69
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
65 B dxy 15
|
||
66 B dxy 21
|
||
67 B fxyz 30
|
||
68 F dxy 50
|
||
69 F dxy 56
|
||
70 F fxyz 65
|
||
|
||
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 0.25907633 0.65850632 2.19654064
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
|
||
HERMIT - Megabytes written: 8.677
|
||
|
||
Time used in TWOINT is 0.64 seconds
|
||
Total CPU time used in HERMIT: 0.67 seconds
|
||
Total wall time used in HERMIT: 0.17 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: 6 2 2 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
|
||
-26.386959 -7.730130 -1.783515 -0.784884 -0.366234
|
||
-0.133378
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.797607 -0.242293
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.797607 -0.242293
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:20:14 2019
|
||
Host name : nazare076.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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 70 | 32 16 16 6
|
||
@ Number of basis functions 70 | 32 16 16 6
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 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 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.22 seconds
|
||
WALL time used in FORMSUP is 0.04 seconds
|
||
@ 1 -123.708143719 2.65D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.995105
|
||
@ MULPOP B 0.27; F -0.27;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.021412069 6.80D-01 -3.13D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.984047
|
||
@ MULPOP B -0.13; F 0.13;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.040409601 1.96D-01 -1.90D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.992254
|
||
@ MULPOP B -0.20; F 0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.042875672 7.06D-02 -2.47D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.989794
|
||
@ MULPOP B -0.18; F 0.18;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.043207454 1.33D-02 -3.32D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.990526
|
||
@ MULPOP B -0.19; F 0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.043231295 1.96D-03 -2.38D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.990441
|
||
@ MULPOP B -0.19; F 0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.043231874 2.72D-04 -5.79D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.990457
|
||
@ MULPOP B -0.19; F 0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.043231883 4.23D-05 -9.04D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.990455
|
||
@ MULPOP B -0.19; F 0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.043231883 6.19D-06 -2.42D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.990455
|
||
@ MULPOP B -0.19; F 0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.043231883 6.70D-07 -2.84D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.043231882801 6.70D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.43325810 -7.64866652 -1.85200302 -0.95810158 -0.37387825
|
||
0.16117835 0.23646685 0.54313910 0.54562567 0.76273173
|
||
0.91162256 0.97215830 1.42847103 1.74308043 1.92944908
|
||
2.04967245 2.21243295 2.36680878 2.75428505 3.37625308
|
||
3.55455387 4.02036493 4.80343463 6.51614540 7.44486263
|
||
|
||
2 B1 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786
|
||
1.21258186 1.92283020 2.03345944 2.31656303 2.47709122
|
||
3.35214395 4.85128314 7.25522148 7.57986811 9.04904271
|
||
9.99724137
|
||
|
||
3 B2 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786
|
||
1.21258186 1.92283020 2.03345944 2.31656303 2.47709122
|
||
3.35214395 4.85128314 7.25522148 7.57986811 9.04904271
|
||
9.99724137
|
||
|
||
4 A2 0.54313910 1.74308043 2.04967245 2.75428505 7.44486263
|
||
8.95926851
|
||
|
||
E(LUMO) : 0.12460059 au (symmetry 3)
|
||
- E(HOMO) : -0.37387825 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.49847884 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.387 0.078
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.043231882801
|
||
@ Nuclear repulsion: 23.684210526316
|
||
@ Electronic energy: -147.727442409116
|
||
|
||
@ Final gradient norm: 0.000000669777
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:20:14 2019
|
||
Host name : nazare076.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 B :s 0.0016 0.9980 -0.0493 0.0299 0.0017 0.0085 -0.0802
|
||
2 B :s 0.0063 0.0058 0.3128 -0.4117 0.7145 -0.0600 0.0349
|
||
3 B :s 0.0003 0.0079 -0.0130 0.0049 -0.0376 -0.6463 0.7693
|
||
4 B :s -0.0031 -0.0067 -0.1062 0.1700 0.2885 2.8974 -3.4635
|
||
5 B :pz 0.0006 0.0305 0.4027 -0.5126 -0.6215 0.2940 -0.1530
|
||
6 B :pz 0.0037 -0.0174 -0.1473 0.1744 0.1035 -0.5655 -0.9640
|
||
7 B :pz -0.0001 -0.0104 -0.1409 0.1939 0.1190 0.9983 1.0683
|
||
8 B :dxx -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312
|
||
9 B :dyy -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312
|
||
10 B :dzz 0.0001 0.0036 0.0253 -0.0237 -0.0182 -0.1083 0.0600
|
||
11 B :dxx 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692
|
||
12 B :dyy 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692
|
||
13 B :dzz 0.0009 0.0016 0.0060 -0.0115 -0.0306 -0.4118 0.6366
|
||
14 B :fxxz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611
|
||
15 B :fyyz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611
|
||
16 B :fzzz -0.0001 0.0014 0.0103 -0.0107 -0.0044 0.0495 0.0477
|
||
17 F :s 0.9943 -0.0019 -0.0094 0.0029 -0.0045 -0.0181 0.0034
|
||
18 F :s -0.0183 0.0055 0.9137 0.2672 -0.1371 -0.2473 -0.0642
|
||
19 F :s 0.0077 -0.0032 -0.0073 0.0076 0.0049 0.0762 0.0316
|
||
20 F :s -0.0062 -0.0007 -0.1826 0.2647 -0.0072 -0.6566 0.0941
|
||
21 F :pz -0.0027 -0.0132 -0.2034 0.9474 0.1264 -0.1110 0.0851
|
||
22 F :pz 0.0016 0.0163 0.0547 -0.0714 -0.0206 0.0303 -0.1073
|
||
23 F :pz 0.0026 0.0039 0.0758 -0.1317 -0.0225 -0.1121 -0.2262
|
||
27 F :dxx 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222
|
||
28 F :dyy 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222
|
||
29 F :dzz 0.0028 -0.0024 0.0078 -0.0088 0.0009 0.0832 0.0464
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.0000 -0.1472 0.0800 -0.3128 -0.2575 0.1786 0.0000
|
||
2 B :s -0.0000 -0.7529 0.9173 -1.6774 -1.4700 1.0380 0.0000
|
||
3 B :s 0.0000 0.6242 -2.0427 -0.3661 0.6458 -0.6742 0.0000
|
||
4 B :s 0.0000 -1.3125 3.7335 1.1741 -1.4449 0.3386 -0.0000
|
||
5 B :pz 0.0000 -0.2858 -0.0217 -0.3593 1.8027 2.3134 0.0000
|
||
6 B :pz -0.0000 1.8994 -3.2958 -0.4179 -4.7317 -3.6026 0.0000
|
||
7 B :pz -0.0000 -0.6143 0.1329 1.0536 -0.1994 -0.2139 -0.0000
|
||
8 B :dxx -0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 0.1681
|
||
9 B :dyy 0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 -0.1681
|
||
10 B :dzz -0.0000 0.1081 -0.3726 0.0034 -0.0587 -0.4183 0.0000
|
||
11 B :dxx 0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 -0.1530
|
||
12 B :dyy -0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 0.1530
|
||
13 B :dzz 0.0000 -0.0819 -2.3734 0.4301 -0.1023 0.1426 0.0000
|
||
14 B :fxxz 0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 0.3630
|
||
15 B :fyyz -0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 -0.3630
|
||
16 B :fzzz 0.0000 -0.1682 0.0602 0.0489 0.2640 0.3029 -0.0000
|
||
17 F :s 0.0000 -0.0072 -0.0106 -0.0403 0.0941 -0.0174 -0.0000
|
||
18 F :s 0.0000 -0.1380 0.1787 0.2287 0.4462 -0.2829 -0.0000
|
||
19 F :s -0.0000 0.0218 0.0234 0.4222 0.3073 0.0487 0.0000
|
||
20 F :s 0.0000 0.2184 3.8521 -1.8713 -0.0660 -0.2224 -0.0000
|
||
21 F :pz -0.0000 0.2161 0.1724 0.0127 0.0713 0.6735 -0.0000
|
||
22 F :pz 0.0000 0.1884 -0.2477 0.7329 -1.0351 -0.1044 0.0000
|
||
23 F :pz 0.0000 -0.0014 -0.6279 -1.8537 1.1158 -0.7880 0.0000
|
||
24 F :dxx 0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 0.0083
|
||
25 F :dyy -0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 -0.0083
|
||
26 F :dzz -0.0000 0.0020 0.0077 0.0297 0.0291 0.0041 0.0000
|
||
27 F :dxx 0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 0.1742
|
||
28 F :dyy -0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 -0.1742
|
||
29 F :dzz -0.0000 -0.0677 0.0960 0.3379 0.3836 0.2915 -0.0000
|
||
30 F :fxxz -0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 0.0055
|
||
31 F :fyyz 0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 -0.0055
|
||
32 F :fzzz 0.0000 -0.0028 0.0014 -0.0517 0.0426 -0.0112 -0.0000
|
||
|
||
Orbital 15
|
||
1 B :s 0.3025
|
||
2 B :s 0.3095
|
||
3 B :s -4.6236
|
||
4 B :s 3.3247
|
||
5 B :pz 0.8490
|
||
6 B :pz -7.7951
|
||
7 B :pz -0.1495
|
||
8 B :dxx -0.5396
|
||
9 B :dyy -0.5396
|
||
10 B :dzz -0.9263
|
||
11 B :dxx -1.2189
|
||
12 B :dyy -1.2189
|
||
13 B :dzz -2.7604
|
||
14 B :fxxz 0.3195
|
||
15 B :fyyz 0.3195
|
||
16 B :fzzz 0.1182
|
||
17 F :s -0.2513
|
||
18 F :s -1.1207
|
||
19 F :s -0.8224
|
||
20 F :s 13.5937
|
||
21 F :pz 0.0421
|
||
22 F :pz -0.8337
|
||
23 F :pz -2.6288
|
||
24 F :dxx -0.0427
|
||
25 F :dyy -0.0427
|
||
26 F :dzz -0.0601
|
||
27 F :dxx -0.6419
|
||
28 F :dyy -0.6419
|
||
29 F :dzz -0.5782
|
||
30 F :fxxz 0.0331
|
||
31 F :fyyz 0.0331
|
||
32 F :fzzz 0.0236
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :px -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 -0.0000
|
||
2 B :px 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 0.0000
|
||
3 B :px 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000
|
||
4 B :dxz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000
|
||
5 B :dxz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 0.0000
|
||
6 B :fxxx -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040
|
||
7 B :fxyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120
|
||
8 B :fxzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000
|
||
9 F :px -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000
|
||
10 F :px -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000
|
||
11 F :px 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000
|
||
12 F :dxz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000
|
||
13 F :dxz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000
|
||
14 F :fxxx 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013
|
||
15 F :fxyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040
|
||
16 F :fxzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :px 0.4659 0.3214 -0.1822 1.4070
|
||
2 B :px -0.3948 -1.6769 5.4266 -0.3693
|
||
3 B :px 0.0557 -0.0038 -0.6357 -0.2550
|
||
4 B :dxz -0.8370 -0.4103 -0.1115 1.1621
|
||
5 B :dxz 1.0695 -0.5366 0.1926 0.6235
|
||
6 B :fxxx 0.0453 0.3383 -0.8209 -0.0008
|
||
7 B :fxyy 0.0453 0.3383 -0.8209 -0.0008
|
||
8 B :fxzz 0.4485 -0.7408 -0.8743 0.6497
|
||
9 F :px 0.3684 -0.0331 0.1571 -1.5452
|
||
10 F :px -0.2061 1.2375 0.1323 1.7244
|
||
11 F :px -1.2443 0.6488 -0.4103 -1.3796
|
||
12 F :dxz 0.0083 0.0394 0.0006 -0.0094
|
||
13 F :dxz 0.4129 0.0058 0.1100 1.4598
|
||
14 F :fxxx 0.0134 -0.0646 0.0013 -0.1498
|
||
15 F :fxyy 0.0134 -0.0646 0.0013 -0.1498
|
||
16 F :fxzz 0.0183 -0.0318 0.0025 -0.1715
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :py -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 0.0000
|
||
2 B :py 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 -0.0000
|
||
3 B :py 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000
|
||
4 B :dyz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000
|
||
5 B :dyz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 -0.0000
|
||
6 B :fxxy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120
|
||
7 B :fyyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040
|
||
8 B :fyzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000
|
||
9 F :py -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000
|
||
10 F :py -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000
|
||
11 F :py 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000
|
||
12 F :dyz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000
|
||
13 F :dyz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000
|
||
14 F :fxxy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040
|
||
15 F :fyyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013
|
||
16 F :fyzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :py 0.4659 0.3214 -0.1822 1.4070
|
||
2 B :py -0.3948 -1.6769 5.4266 -0.3693
|
||
3 B :py 0.0557 -0.0038 -0.6357 -0.2550
|
||
4 B :dyz -0.8370 -0.4103 -0.1115 1.1621
|
||
5 B :dyz 1.0695 -0.5366 0.1926 0.6235
|
||
6 B :fxxy 0.0453 0.3383 -0.8209 -0.0008
|
||
7 B :fyyy 0.0453 0.3383 -0.8209 -0.0008
|
||
8 B :fyzz 0.4485 -0.7408 -0.8743 0.6497
|
||
9 F :py 0.3684 -0.0331 0.1571 -1.5452
|
||
10 F :py -0.2061 1.2375 0.1323 1.7244
|
||
11 F :py -1.2443 0.6488 -0.4103 -1.3796
|
||
12 F :dyz 0.0083 0.0394 0.0006 -0.0094
|
||
13 F :dyz 0.4129 0.0058 0.1100 1.4598
|
||
14 F :fxxy 0.0134 -0.0646 0.0013 -0.1498
|
||
15 F :fyyy 0.0134 -0.0646 0.0013 -0.1498
|
||
16 F :fyzz 0.0183 -0.0318 0.0025 -0.1715
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :dxy 0.0477 0.3363 1.0954 0.4002 0.2080 0.1121
|
||
2 B :dxy -1.0192 -0.3060 -0.5732 0.0642 -0.0510 0.0740
|
||
3 B :fxyz -0.0381 0.7261 -0.4041 0.8089 0.2094 0.2233
|
||
4 F :dxy -0.0089 0.0166 -0.0026 0.0101 -0.1911 1.1671
|
||
5 F :dxy -0.0193 0.3484 0.0814 -1.1502 -0.0513 -0.7505
|
||
6 F :fxyz 0.0020 0.0110 -0.0159 -0.0025 1.0143 0.2161
|
||
|
||
Total CPU time used in SIRIUS : 0.44 seconds
|
||
Total wall time used in SIRIUS : 0.09 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:20:14 2019
|
||
Host name : nazare076.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 -26.4333
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6487
|
||
In total frozen-core per symmetry-class: 2 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 : 111
|
||
Number of t2 amplitudes : 13554
|
||
Total number of amplitudes in ccsd : 13665
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.3566605167274162
|
||
Iter. 1: Coupled cluster CC2 energy : -124.3565549071142726
|
||
Iter. 2: Coupled cluster CC2 energy : -124.3591636835627838
|
||
Iter. 3: Coupled cluster CC2 energy : -124.3597124473100450
|
||
Iter. 4: Coupled cluster CC2 energy : -124.3596334451354863
|
||
Iter. 5: Coupled cluster CC2 energy : -124.3596323475145340
|
||
Iter. 6: Coupled cluster CC2 energy : -124.3596362683299077
|
||
Iter. 7: Coupled cluster CC2 energy : -124.3596361286378027
|
||
Iter. 8: Coupled cluster CC2 energy : -124.3596360148895315
|
||
Iter. 9: Coupled cluster CC2 energy : -124.3596360174707485
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.359636017471
|
||
Final 2-norm of the CC vector function: 6.69241922D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0432318828
|
||
|
||
Total MP2 energy: -124.3566605167
|
||
|
||
Total CC2 energy: -124.3596360175
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13665
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3281523034 8.9294784083
|
||
2 0.4021917943 10.9441954421
|
||
3 0.6077294176 16.5371586792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.031483714028809
|
||
@@ 1 2 -123.957444223121755
|
||
@@ 1 3 -123.751906599826569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3494 %
|
||
|
||
Double Excitation Contribution : 2.6506 %
|
||
|
||
||T1||/||T2|| : 6.0603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.970780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074962 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066123 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.041626 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.037951 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.040186 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.040186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.197332
|
||
|
||
Printed all double excitations greater than 0.032561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9156 %
|
||
|
||
Double Excitation Contribution : 2.0844 %
|
||
|
||
||T1||/||T2|| : 6.8539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.972649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.039188 |
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.084324 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.038291 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.038291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197905
|
||
|
||
Printed all double excitations greater than 0.028875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2184 %
|
||
|
||
Double Excitation Contribution : 4.7816 %
|
||
|
||
||T1||/||T2|| : 4.4624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.688948 |
|
||
| 2 2 | 1 1 | 82 | | -0.440737 |
|
||
| 2 2 | 2 1 | 83 | | 0.200513 |
|
||
| 3 3 | 1 1 | 97 | | 0.440737 |
|
||
| 3 3 | 2 1 | 98 | | -0.200513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.049806 |
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.070184 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.059090 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.070184 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.059090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195160
|
||
|
||
Printed all double excitations greater than 0.043734
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27219
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2957773434 8.0485109317
|
||
2 0.3456111113 9.4045567360
|
||
3 0.5677223522 15.4485110497
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.063858674076840
|
||
@@ 1 2 -124.014024906199040
|
||
@@ 1 3 -123.791913665291574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1132 % / 0.4245 %
|
||
|
||
||T1||/||T2|| : 13.5998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.962267 |
|
||
| 1 1 | 4 3 | 58 | | 0.217623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029593 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.026937 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018066 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.014667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0438 % / 0.2657 %
|
||
|
||
||T1||/||T2|| : 17.9452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.977590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025832 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.013576 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.014878 |
|
||
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.015311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199690
|
||
|
||
|
||
Printed all double excitations greater than 0.011128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4337 % / 0.5825 %
|
||
|
||
||T1||/||T2|| : 9.8698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 58 | | -0.499834 |
|
||
| 2 2 | 1 1 | 82 | | -0.524987 |
|
||
| 2 2 | 2 1 | 83 | | 0.266052 |
|
||
| 3 3 | 1 1 | 97 | | -0.524987 |
|
||
| 3 3 | 2 1 | 98 | | 0.266052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.031458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2695195416 7.3339997986
|
||
2 0.4325902622 11.7713798295
|
||
3 0.6800465731 18.5050085812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.090116475870943
|
||
@@ 2 2 -123.927045755295325
|
||
@@ 2 3 -123.679589444374770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1027 %
|
||
|
||
Double Excitation Contribution : 2.8973 %
|
||
|
||
||T1||/||T2|| : 5.7892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.959570 |
|
||
| 2 1 | 2 3 | 32 | | -0.202885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064382 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.056331 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042939 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062513 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.042939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197081
|
||
|
||
Printed all double excitations greater than 0.034043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1941 %
|
||
|
||
Double Excitation Contribution : 2.8059 %
|
||
|
||
||T1||/||T2|| : 5.8855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.203487 |
|
||
| 2 1 | 2 3 | 32 | | 0.954104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062214 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.097609 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.039424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197174
|
||
|
||
Printed all double excitations greater than 0.033502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7620 %
|
||
|
||
Double Excitation Contribution : 5.2380 %
|
||
|
||
||T1||/||T2|| : 4.2534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.209595 |
|
||
| 2 1 | 1 2 | 16 | | -0.875291 |
|
||
| 2 1 | 2 2 | 17 | | 0.341634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078383 |
|
||
| 2 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.048493 |
|
||
| 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.046624 |
|
||
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.194692
|
||
|
||
Printed all double excitations greater than 0.045773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1675622681 4.5596012575
|
||
2 0.3993687254 10.8673758293
|
||
3 0.6611213279 17.9900264625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.192073749327392
|
||
@@ 2 2 -123.960267292035212
|
||
@@ 2 3 -123.698514689584599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0580 % / 0.2414 %
|
||
|
||
||T1||/||T2|| : 18.2501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.880334 |
|
||
| 2 1 | 2 3 | 32 | | -0.466624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015316 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018164 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.011683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199700
|
||
|
||
|
||
Printed all double excitations greater than 0.010942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0732 % / 0.4045 %
|
||
|
||
||T1||/||T2|| : 14.4338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.461419 |
|
||
| 2 1 | 2 3 | 32 | | 0.877371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017836 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014732 |
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016146 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023844 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.024034 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.018496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199522
|
||
|
||
|
||
Printed all double excitations greater than 0.013823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5692 % / 1.1858 %
|
||
|
||
||T1||/||T2|| : 7.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.219972 |
|
||
| 2 1 | 1 2 | 16 | | -0.865540 |
|
||
| 2 1 | 2 2 | 17 | | 0.398361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031029 |
|
||
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.029235 |
|
||
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.033477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198237
|
||
|
||
|
||
Printed all double excitations greater than 0.026495
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2695195416 7.3339997986
|
||
2 0.4325902622 11.7713798295
|
||
3 0.6800465731 18.5050085812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.090116475870929
|
||
@@ 3 2 -123.927045755295339
|
||
@@ 3 3 -123.679589444374756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1027 %
|
||
|
||
Double Excitation Contribution : 2.8973 %
|
||
|
||
||T1||/||T2|| : 5.7892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.959570 |
|
||
| 3 1 | 2 3 | 32 | | -0.202885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064382 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.056331 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.042939 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062513 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.042939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197081
|
||
|
||
Printed all double excitations greater than 0.034043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1941 %
|
||
|
||
Double Excitation Contribution : 2.8059 %
|
||
|
||
||T1||/||T2|| : 5.8855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.203487 |
|
||
| 3 1 | 2 3 | 32 | | 0.954104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062214 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.097609 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.039424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197174
|
||
|
||
Printed all double excitations greater than 0.033502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7620 %
|
||
|
||
Double Excitation Contribution : 5.2380 %
|
||
|
||
||T1||/||T2|| : 4.2534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.209595 |
|
||
| 3 1 | 1 2 | 16 | | -0.875291 |
|
||
| 3 1 | 2 2 | 17 | | 0.341634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069099 |
|
||
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078383 |
|
||
| 4 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.048493 |
|
||
| 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.046624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.194692
|
||
|
||
Printed all double excitations greater than 0.045773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1675622681 4.5596012575
|
||
2 0.3993687254 10.8673758293
|
||
3 0.6611213279 17.9900264625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.192073749327392
|
||
@@ 3 2 -123.960267292035226
|
||
@@ 3 3 -123.698514689584599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0580 % / 0.2414 %
|
||
|
||
||T1||/||T2|| : 18.2501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.880334 |
|
||
| 3 1 | 2 3 | 32 | | -0.466624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015316 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018164 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.011683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199700
|
||
|
||
|
||
Printed all double excitations greater than 0.010942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0732 % / 0.4045 %
|
||
|
||
||T1||/||T2|| : 14.4338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.461419 |
|
||
| 3 1 | 2 3 | 32 | | 0.877371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017836 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014732 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016146 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023844 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.024034 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.018496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199522
|
||
|
||
|
||
Printed all double excitations greater than 0.013823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5692 % / 1.1858 %
|
||
|
||
||T1||/||T2|| : 7.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.219972 |
|
||
| 3 1 | 1 2 | 16 | | -0.865540 |
|
||
| 3 1 | 2 2 | 17 | | 0.398361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.033477 |
|
||
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031029 |
|
||
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.029235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198237
|
||
|
||
|
||
Printed all double excitations greater than 0.026495
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11460
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6077291312 16.5371508856
|
||
2 0.6091624052 16.5761522536
|
||
3 0.6138450328 16.7035730322
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.751906886237421
|
||
@@ 4 2 -123.750473612291856
|
||
@@ 4 3 -123.745790984695773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8850 %
|
||
|
||
Double Excitation Contribution : 6.1150 %
|
||
|
||
||T1||/||T2|| : 3.9183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.437718 |
|
||
| 2 3 | 2 1 | 35 | | -0.199134 |
|
||
| 3 2 | 1 1 | 19 | | 0.437718 |
|
||
| 3 2 | 2 1 | 20 | | -0.199134 |
|
||
| 4 1 | 1 3 | 13 | | 0.683993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.139357 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.058685 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.058685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.193789
|
||
|
||
Printed all double excitations greater than 0.049457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5761 %
|
||
|
||
Double Excitation Contribution : 4.4239 %
|
||
|
||
||T1||/||T2|| : 4.6481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.627157 |
|
||
| 2 3 | 2 1 | 35 | | 0.276789 |
|
||
| 3 2 | 1 1 | 19 | | 0.627157 |
|
||
| 3 2 | 2 1 | 20 | | -0.276789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048442 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048442 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048442 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.048442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195526
|
||
|
||
Printed all double excitations greater than 0.042066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7615 %
|
||
|
||
Double Excitation Contribution : 4.2385 %
|
||
|
||
||T1||/||T2|| : 4.7532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.458272 |
|
||
| 3 2 | 1 1 | 19 | | -0.458272 |
|
||
| 4 1 | 1 3 | 13 | | 0.678522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.080616 |
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.042696 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.049414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.195716
|
||
|
||
Printed all double excitations greater than 0.041175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22872
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5762785837 15.6813379536
|
||
2 0.6070992478 16.5200108846
|
||
3 0.6081533942 16.5486956691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.783357433750481
|
||
@@ 4 2 -123.752536769701280
|
||
@@ 4 3 -123.751482623235702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 0.5741 %
|
||
|
||
||T1||/||T2|| : 11.2558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.424514 |
|
||
| 2 3 | 2 1 | 35 | | 0.202929 |
|
||
| 3 2 | 1 1 | 19 | | -0.424514 |
|
||
| 3 2 | 2 1 | 20 | | 0.202929 |
|
||
| 4 1 | 1 3 | 13 | | 0.732192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 6 1 3 3 | 36 31 | (-) 2376 | -0.004696 |
|
||
| 3 2 1 1 | 6 2 3 3 | 36 32 | (-) 2454 | 0.004177 |
|
||
| 3 2 1 1 | 1 6 3 3 | 31 36 | (-) 2761 | 0.004696 |
|
||
| 3 2 1 1 | 2 6 3 3 | 32 36 | (-) 2762 | -0.004177 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.007599 |
|
||
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.004906 |
|
||
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.003829 |
|
||
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | -0.005918 |
|
||
| 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.007012 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | -0.005918 |
|
||
| 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.007012 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.003829 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.007599 |
|
||
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.004906 |
|
||
| 4 1 1 1 | 1 3 1 2 | 1 30 | (-) 7477 | 0.004560 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 30 | (-) 7478 | 0.006183 |
|
||
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.004775 |
|
||
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005044 |
|
||
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.005392 |
|
||
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.006176 |
|
||
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.004153 |
|
||
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.004927 |
|
||
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.006890 |
|
||
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.006994 |
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015350 |
|
||
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.009167 |
|
||
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.009312 |
|
||
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004939 |
|
||
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005054 |
|
||
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.005056 |
|
||
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.005786 |
|
||
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004404 |
|
||
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.006890 |
|
||
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.006994 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013438 |
|
||
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.008334 |
|
||
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.008373 |
|
||
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | 0.008365 |
|
||
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.003843 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015350 |
|
||
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.009167 |
|
||
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.009312 |
|
||
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.003944 |
|
||
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005152 |
|
||
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005902 |
|
||
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.004541 |
|
||
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.007843 |
|
||
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | 0.009884 |
|
||
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.004781 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013438 |
|
||
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.008334 |
|
||
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008478 |
|
||
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.008373 |
|
||
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.003944 |
|
||
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.005774 |
|
||
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.005548 |
|
||
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.003742 |
|
||
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.004435 |
|
||
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.004087 |
|
||
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.007212 |
|
||
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.005226 |
|
||
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.004999 |
|
||
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.003951 |
|
||
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.003688 |
|
||
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.009479 |
|
||
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.006404 |
|
||
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.004390 |
|
||
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.004442 |
|
||
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.004392 |
|
||
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.003772 |
|
||
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | 0.009884 |
|
||
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.004781 |
|
||
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.005774 |
|
||
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.005548 |
|
||
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.003742 |
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.015544 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.015600 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.014243 |
|
||
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.006147 |
|
||
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.004541 |
|
||
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.007843 |
|
||
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.004435 |
|
||
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.004087 |
|
||
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.007212 |
|
||
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.005226 |
|
||
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.004999 |
|
||
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.003951 |
|
||
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.003688 |
|
||
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.009479 |
|
||
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.006404 |
|
||
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.004390 |
|
||
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.004442 |
|
||
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.004392 |
|
||
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.003772 |
|
||
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.008422 |
|
||
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | 0.008365 |
|
||
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.003861 |
|
||
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.003843 |
|
||
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005152 |
|
||
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005902 |
|
||
| 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | 0.003540 |
|
||
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.004775 |
|
||
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005044 |
|
||
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.005392 |
|
||
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.006176 |
|
||
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.004153 |
|
||
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.004927 |
|
||
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004939 |
|
||
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005054 |
|
||
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.005056 |
|
||
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.005786 |
|
||
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004404 |
|
||
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.003861 |
|
||
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008478 |
|
||
| 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | -0.003540 |
|
||
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.003540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 0.7563 %
|
||
|
||
||T1||/||T2|| : 10.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.467423 |
|
||
| 2 3 | 2 1 | 35 | | -0.213380 |
|
||
| 3 2 | 1 1 | 19 | | 0.467423 |
|
||
| 3 2 | 2 1 | 20 | | -0.213380 |
|
||
| 4 1 | 1 3 | 13 | | 0.669757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.007235 |
|
||
| 3 2 1 1 | 6 1 3 3 | 36 31 | (-) 2376 | -0.004305 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.007235 |
|
||
| 3 2 1 1 | 1 6 3 3 | 31 36 | (-) 2761 | 0.004305 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.004627 |
|
||
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006772 |
|
||
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.004255 |
|
||
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.014657 |
|
||
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.009936 |
|
||
| 1 2 3 1 | 24 2 1 3 | 75 32 | (-) 2493 | 0.003960 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.014657 |
|
||
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.009936 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.004255 |
|
||
| 3 1 1 2 | 2 3 3 1 | 32 48 | (-) 3698 | -0.003960 |
|
||
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.004627 |
|
||
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006772 |
|
||
| 4 1 1 1 | 1 3 1 2 | 1 30 | (-) 7477 | 0.004305 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 30 | (-) 7478 | 0.005756 |
|
||
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.005399 |
|
||
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.005704 |
|
||
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.006064 |
|
||
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.006928 |
|
||
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.004678 |
|
||
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.005546 |
|
||
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.007680 |
|
||
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.007792 |
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.017321 |
|
||
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.010304 |
|
||
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.010443 |
|
||
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.005149 |
|
||
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.005633 |
|
||
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004009 |
|
||
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006492 |
|
||
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.005725 |
|
||
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004013 |
|
||
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.007680 |
|
||
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.007792 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015183 |
|
||
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.009377 |
|
||
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.009401 |
|
||
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.009404 |
|
||
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004277 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.017321 |
|
||
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.010304 |
|
||
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.010443 |
|
||
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.004222 |
|
||
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.005480 |
|
||
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006458 |
|
||
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.004518 |
|
||
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.011093 |
|
||
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.005318 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.015183 |
|
||
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.009377 |
|
||
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009594 |
|
||
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.009401 |
|
||
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.004222 |
|
||
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.006123 |
|
||
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006021 |
|
||
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.003969 |
|
||
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | -0.004944 |
|
||
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.004540 |
|
||
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005583 |
|
||
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.004716 |
|
||
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.004323 |
|
||
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.005704 |
|
||
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004182 |
|
||
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.007938 |
|
||
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005359 |
|
||
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.005534 |
|
||
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.004077 |
|
||
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.003975 |
|
||
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.011093 |
|
||
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.005318 |
|
||
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.006123 |
|
||
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006021 |
|
||
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.003969 |
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.014770 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.014835 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.013380 |
|
||
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.005755 |
|
||
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.004518 |
|
||
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | -0.004944 |
|
||
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.004540 |
|
||
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005583 |
|
||
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.004716 |
|
||
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.004323 |
|
||
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.005704 |
|
||
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.004182 |
|
||
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.007938 |
|
||
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005359 |
|
||
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.005534 |
|
||
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.004077 |
|
||
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.003975 |
|
||
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009519 |
|
||
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.009404 |
|
||
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.004187 |
|
||
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004277 |
|
||
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.005480 |
|
||
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006458 |
|
||
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.005399 |
|
||
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.005704 |
|
||
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.006064 |
|
||
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.006928 |
|
||
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.004678 |
|
||
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.005546 |
|
||
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.005149 |
|
||
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.005633 |
|
||
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004009 |
|
||
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006492 |
|
||
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.005725 |
|
||
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004013 |
|
||
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.004187 |
|
||
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009594 |
|
||
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199020
|
||
|
||
|
||
Printed all double excitations greater than 0.003956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4030 % / 1.2056 %
|
||
|
||
||T1||/||T2|| : 7.8207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.636635 |
|
||
| 2 3 | 2 1 | 35 | | 0.279967 |
|
||
| 3 2 | 1 1 | 19 | | 0.636635 |
|
||
| 3 2 | 2 1 | 20 | | -0.279967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027468 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.027468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025367
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 111
|
||
Number of t2 amplitudes : 13554
|
||
Total number of amplitudes in ccsd : 13665
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3596360174707485
|
||
Iter. 1: Coupled cluster CCSD energy : -124.3619973800954028
|
||
Iter. 2: Coupled cluster CCSD energy : -124.3689160688297619
|
||
Iter. 3: Coupled cluster CCSD energy : -124.3688974994543770
|
||
Iter. 4: Coupled cluster CCSD energy : -124.3686958055371719
|
||
Iter. 5: Coupled cluster CCSD energy : -124.3687270474509035
|
||
Iter. 6: Coupled cluster CCSD energy : -124.3687175195434236
|
||
Iter. 7: Coupled cluster CCSD energy : -124.3687182715155330
|
||
Iter. 8: Coupled cluster CCSD energy : -124.3687184874944052
|
||
Iter. 9: Coupled cluster CCSD energy : -124.3687184984203355
|
||
Iter. 10: Coupled cluster CCSD energy : -124.3687184708887656
|
||
Iter. 11: Coupled cluster CCSD energy : -124.3687184735111231
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.368718473511
|
||
Final 2-norm of the CC vector function: 4.71451961D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0432318828
|
||
|
||
Total RSTAR energy: -124.3596360175
|
||
|
||
Total CCSD energy: -124.3687184735
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13665
|
||
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 0.3285820922 8.9411735558
|
||
2 0.3977109359 10.8222650816
|
||
3 0.5003048162 13.6139865769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.040136381294062
|
||
@@ 1 2 -123.971007537597586
|
||
@@ 1 3 -123.868413657266899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5331 %
|
||
|
||
Double Excitation Contribution : 4.4669 %
|
||
|
||
||T1||/||T2|| : 4.6246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.962707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088155 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085795 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079113 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044893 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051758 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195482
|
||
|
||
Printed all double excitations greater than 0.042270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9406 %
|
||
|
||
Double Excitation Contribution : 5.0594 %
|
||
|
||
||T1||/||T2|| : 4.3319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.958505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.060555 |
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.117983 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.076326 |
|
||
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.058307 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.076326 |
|
||
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.058307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194875
|
||
|
||
Printed all double excitations greater than 0.044986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.2952 %
|
||
|
||
Double Excitation Contribution : 65.7048 %
|
||
|
||
||T1||/||T2|| : 0.7225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | -0.533891 |
|
||
| 2 2 | 1 1 | 82 | | 0.146198 |
|
||
| 3 3 | 1 1 | 97 | | -0.146198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.358226 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.426100 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.358226 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.426100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.117124
|
||
|
||
Printed all double excitations greater than 0.162117
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27219
|
||
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 0.2987438762 8.1292343965
|
||
2 0.3498058576 9.5187015914
|
||
3 0.5673692214 15.4389018715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.069974597278645
|
||
@@ 1 2 -124.018912615862220
|
||
@@ 1 3 -123.801349252145911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.7783 %
|
||
|
||
||T1||/||T2|| : 10.4455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.963891 |
|
||
| 1 1 | 4 3 | 58 | | 0.213055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039418 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.037743 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024300 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0457 % / 0.5832 %
|
||
|
||
||T1||/||T2|| : 12.5696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.979190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037273 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025010 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019077 |
|
||
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021258 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021974 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.015861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4791 % / 0.8759 %
|
||
|
||
||T1||/||T2|| : 8.5326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 58 | | -0.414496 |
|
||
| 2 2 | 1 1 | 82 | | -0.549228 |
|
||
| 2 2 | 2 1 | 83 | | 0.287033 |
|
||
| 3 3 | 1 1 | 97 | | -0.549228 |
|
||
| 3 3 | 2 1 | 98 | | 0.287033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198640
|
||
|
||
|
||
Printed all double excitations greater than 0.023280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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 0.2680977024 7.2953095871
|
||
2 0.4291300798 11.6772234765
|
||
3 0.6491141940 17.6632957290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.100620771064015
|
||
@@ 2 2 -123.939588393748195
|
||
@@ 2 3 -123.719604279514641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8170 %
|
||
|
||
Double Excitation Contribution : 5.1830 %
|
||
|
||
||T1||/||T2|| : 4.2771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.947829 |
|
||
| 2 1 | 2 3 | 32 | | -0.201939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089894 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.074466 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.054994 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.096236 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.054994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194748
|
||
|
||
Printed all double excitations greater than 0.045533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9941 %
|
||
|
||
Double Excitation Contribution : 7.0059 %
|
||
|
||
||T1||/||T2|| : 3.6433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 32 | | 0.933862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076024 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.180128 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.063665 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.064385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.192867
|
||
|
||
Printed all double excitations greater than 0.052937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.4294 %
|
||
|
||
Double Excitation Contribution : 76.5706 %
|
||
|
||
||T1||/||T2|| : 0.5532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.380278 |
|
||
| 2 1 | 3 3 | 33 | | 0.275945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.629713 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.519847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.096808
|
||
|
||
Printed all double excitations greater than 0.175009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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 0.1717603232 4.6738361459
|
||
2 0.4005499944 10.8995197942
|
||
3 0.6449502623 17.5499893848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.196958150338958
|
||
@@ 2 2 -123.968168479065554
|
||
@@ 2 3 -123.723768211172199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0617 % / 0.4589 %
|
||
|
||
||T1||/||T2|| : 13.8230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.880177 |
|
||
| 2 1 | 2 3 | 32 | | -0.464603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024622 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026061 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.8876 %
|
||
|
||
||T1||/||T2|| : 10.0842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.456722 |
|
||
| 2 1 | 2 3 | 32 | | 0.877205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023373 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022449 |
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024326 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041455 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038511 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.033175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.3202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3961 % / 45.2837 %
|
||
|
||
||T1||/||T2|| : 1.0905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.717560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.509063 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.150972 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.383335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.147404
|
||
|
||
|
||
Printed all double excitations greater than 0.135174
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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 0.2680977024 7.2953095871
|
||
2 0.4291300798 11.6772234765
|
||
3 0.6491141940 17.6632957290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.100620771064015
|
||
@@ 3 2 -123.939588393748238
|
||
@@ 3 3 -123.719604279514641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8170 %
|
||
|
||
Double Excitation Contribution : 5.1830 %
|
||
|
||
||T1||/||T2|| : 4.2771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.947829 |
|
||
| 3 1 | 2 3 | 32 | | -0.201939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089894 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.074466 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.054994 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.096236 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.054994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194748
|
||
|
||
Printed all double excitations greater than 0.045533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9941 %
|
||
|
||
Double Excitation Contribution : 7.0059 %
|
||
|
||
||T1||/||T2|| : 3.6433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 32 | | 0.933862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076024 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.180128 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.063665 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.064385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.192867
|
||
|
||
Printed all double excitations greater than 0.052937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.4294 %
|
||
|
||
Double Excitation Contribution : 76.5706 %
|
||
|
||
||T1||/||T2|| : 0.5532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | 0.380278 |
|
||
| 3 1 | 3 3 | 33 | | 0.275945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.629713 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.519847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.096808
|
||
|
||
Printed all double excitations greater than 0.175009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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 0.1717603232 4.6738361459
|
||
2 0.4005499944 10.8995197942
|
||
3 0.6449502623 17.5499893848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.196958150338958
|
||
@@ 3 2 -123.968168479065582
|
||
@@ 3 3 -123.723768211172199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0617 % / 0.4589 %
|
||
|
||
||T1||/||T2|| : 13.8230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.880177 |
|
||
| 3 1 | 2 3 | 32 | | -0.464603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024622 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026061 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.8876 %
|
||
|
||
||T1||/||T2|| : 10.0842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.456722 |
|
||
| 3 1 | 2 3 | 32 | | 0.877205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023373 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022449 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024326 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041455 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038511 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.033175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.3202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3961 % / 45.2837 %
|
||
|
||
||T1||/||T2|| : 1.0905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.717560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.509063 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.150972 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.383335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.147404
|
||
|
||
|
||
Printed all double excitations greater than 0.135174
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11460
|
||
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 0.5003068322 13.6140414348
|
||
2 0.6097004340 16.5907927639
|
||
3 0.6138460388 16.7036004072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.868411641277476
|
||
@@ 4 2 -123.759018039461807
|
||
@@ 4 3 -123.754872434725684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9807 %
|
||
|
||
Double Excitation Contribution : 73.0193 %
|
||
|
||
||T1||/||T2|| : 0.6079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.129672 |
|
||
| 3 2 | 1 1 | 19 | | -0.129672 |
|
||
| 4 1 | 1 3 | 13 | | -0.473547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.635437 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.377947 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.377947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.103886
|
||
|
||
Printed all double excitations greater than 0.170903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9221 %
|
||
|
||
Double Excitation Contribution : 6.0779 %
|
||
|
||
||T1||/||T2|| : 3.9310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.616558 |
|
||
| 2 3 | 2 1 | 35 | | 0.283267 |
|
||
| 3 2 | 1 1 | 19 | | 0.616558 |
|
||
| 3 2 | 2 1 | 20 | | -0.283267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.064740 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.064740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.193827
|
||
|
||
Printed all double excitations greater than 0.049307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4010 %
|
||
|
||
Double Excitation Contribution : 5.5990 %
|
||
|
||
||T1||/||T2|| : 4.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.569718 |
|
||
| 2 3 | 2 1 | 35 | | 0.255314 |
|
||
| 3 2 | 1 1 | 19 | | -0.569718 |
|
||
| 3 2 | 2 1 | 20 | | 0.255314 |
|
||
| 4 1 | 1 3 | 13 | | 0.388888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.047680 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.047680 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.047526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22872
|
||
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 0.5088808804 13.8473531549
|
||
2 0.5775314882 15.7154312178
|
||
3 0.6047984858 16.4574039661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.859837593066388
|
||
@@ 4 2 -123.791186985345632
|
||
@@ 4 3 -123.763919987734710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5022 % / 76.1213 %
|
||
|
||
||T1||/||T2|| : 0.5523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.307510 |
|
||
| 2 3 | 2 1 | 35 | | -0.144465 |
|
||
| 3 2 | 1 1 | 19 | | -0.307510 |
|
||
| 3 2 | 2 1 | 20 | | 0.144465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.649762 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.384586 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.384586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.096699
|
||
|
||
|
||
Printed all double excitations greater than 0.175070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 0.8781 %
|
||
|
||
||T1||/||T2|| : 9.4375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.420209 |
|
||
| 2 3 | 2 1 | 35 | | 0.211996 |
|
||
| 3 2 | 1 1 | 19 | | -0.420209 |
|
||
| 3 2 | 2 1 | 20 | | 0.211996 |
|
||
| 4 1 | 1 3 | 13 | | 0.728691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.025752 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.026143 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2061 % / 1.7018 %
|
||
|
||
||T1||/||T2|| : 7.1705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.466119 |
|
||
| 2 3 | 2 1 | 35 | | -0.216628 |
|
||
| 3 2 | 1 1 | 19 | | 0.466119 |
|
||
| 3 2 | 2 1 | 20 | | -0.216628 |
|
||
| 4 1 | 1 3 | 13 | | 0.660894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.049989 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.049989 |
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.028430 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027625
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 111
|
||
Number of t2 amplitudes : 13554
|
||
Total number of amplitudes in ccsd : 13665
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3687184735111231
|
||
Iter. 1: Coupled cluster CC3 energy : -124.3782392997770927
|
||
Iter. 2: Coupled cluster CC3 energy : -124.3781413285855280
|
||
Iter. 3: Coupled cluster CC3 energy : -124.3785073297119368
|
||
Iter. 4: Coupled cluster CC3 energy : -124.3785787811569747
|
||
Iter. 5: Coupled cluster CC3 energy : -124.3785675300116367
|
||
Iter. 6: Coupled cluster CC3 energy : -124.3785680448215771
|
||
Iter. 7: Coupled cluster CC3 energy : -124.3785683446494374
|
||
Iter. 8: Coupled cluster CC3 energy : -124.3785682341501797
|
||
Iter. 9: Coupled cluster CC3 energy : -124.3785682461210200
|
||
Iter. 10: Coupled cluster CC3 energy : -124.3785682426725856
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.378568242673
|
||
Final 2-norm of the CC vector function: 1.85489675D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0432318828
|
||
|
||
Total RSTAR energy: -124.3687184735
|
||
|
||
Total CC3 energy: -124.3785682427
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13665
|
||
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= 0.500305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3245239064 8.8307447017
|
||
2 0.3955809253 10.7643045451
|
||
3 0.4720540744 12.8452447868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.054044336295917
|
||
@@ 1 2 -123.982987317348048
|
||
@@ 1 3 -123.906514168257615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7528 %
|
||
|
||
Double Excitation Contribution : 5.2472 %
|
||
|
||
||T1||/||T2|| : 4.2494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.958900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097885 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089254 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081478 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048213 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060954 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.194682
|
||
|
||
Printed all double excitations greater than 0.045814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1330 %
|
||
|
||
Double Excitation Contribution : 5.8670 %
|
||
|
||
||T1||/||T2|| : 4.0056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.955548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062680 |
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120974 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089359 |
|
||
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062491 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089359 |
|
||
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194044
|
||
|
||
Printed all double excitations greater than 0.048444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.0437 %
|
||
|
||
Double Excitation Contribution : 74.9563 %
|
||
|
||
||T1||/||T2|| : 0.5780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | -0.455184 |
|
||
| 2 2 | 1 1 | 82 | | 0.124874 |
|
||
| 3 3 | 1 1 | 97 | | -0.124874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.388494 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.452764 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.388494 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.452764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.100087
|
||
|
||
Printed all double excitations greater than 0.173155
|
||
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= 0.472054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324599 8.832790
|
||
2 0.395617 10.765291
|
||
3 0.472313 12.852295
|
||
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= 0.472313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324599 8.832776
|
||
2 0.395617 10.765284
|
||
3 0.472311 12.852242
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.906257038371194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7605 %
|
||
|
||
Double Excitation Contribution : 5.2395 %
|
||
|
||
||T1||/||T2|| : 4.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.958939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097765 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089207 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081475 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048176 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060880 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1376 %
|
||
|
||
Double Excitation Contribution : 5.8624 %
|
||
|
||
||T1||/||T2|| : 4.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.955554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062660 |
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120936 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089314 |
|
||
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062477 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089314 |
|
||
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194049
|
||
|
||
Printed all double excitations greater than 0.048425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.1019 %
|
||
|
||
Double Excitation Contribution : 74.8981 %
|
||
|
||
||T1||/||T2|| : 0.5789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | -0.455771 |
|
||
| 2 2 | 1 1 | 82 | | 0.124939 |
|
||
| 3 3 | 1 1 | 97 | | -0.124939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.388222 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.452675 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.388222 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.452675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.100204
|
||
|
||
Printed all double excitations greater than 0.173087
|
||
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= 0.395617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324792 8.838033
|
||
2 0.395713 10.767895
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.982855369910951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7845 %
|
||
|
||
Double Excitation Contribution : 5.2155 %
|
||
|
||
||T1||/||T2|| : 4.2631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.959057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097441 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089074 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081406 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048088 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060617 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.194715
|
||
|
||
Printed all double excitations greater than 0.045675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1599 %
|
||
|
||
Double Excitation Contribution : 5.8401 %
|
||
|
||
||T1||/||T2|| : 4.0153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.955626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062580 |
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120838 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089014 |
|
||
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062374 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089014 |
|
||
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194072
|
||
|
||
Printed all double excitations greater than 0.048333
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.324792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324962 8.842658
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.324962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324961 8.842649
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.053606847864586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8045 %
|
||
|
||
Double Excitation Contribution : 5.1955 %
|
||
|
||
||T1||/||T2|| : 4.2717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.959159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097172 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.088965 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081367 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048010 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060401 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.194735
|
||
|
||
Printed all double excitations greater than 0.045587
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27219
|
||
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= 0.567369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2949031045 8.0247216822
|
||
2 0.3491841766 9.5017847891
|
||
3 0.5662878988 15.4094775882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.083665138137548
|
||
@@ 1 2 -124.029384066085640
|
||
@@ 1 3 -123.812280343853431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1616 % / 0.9202 %
|
||
|
||
||T1||/||T2|| : 9.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.964499 |
|
||
| 1 1 | 4 3 | 58 | | 0.209648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041740 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039354 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028645 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0563 % / 0.6644 %
|
||
|
||
||T1||/||T2|| : 11.7370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.980647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039392 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025382 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019893 |
|
||
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021237 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024156 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.016979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6798 % / 1.1326 %
|
||
|
||
||T1||/||T2|| : 7.3604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 58 | | -0.440639 |
|
||
| 2 2 | 1 1 | 82 | | -0.539656 |
|
||
| 2 2 | 2 1 | 83 | | 0.282986 |
|
||
| 3 3 | 1 1 | 97 | | -0.539656 |
|
||
| 3 3 | 2 1 | 98 | | 0.282986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027605 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027605 |
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.035688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198179
|
||
|
||
|
||
Printed all double excitations greater than 0.026925
|
||
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= 0.566288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294905 8.024772
|
||
2 0.349185 9.501799
|
||
3 0.566286 15.409428
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.812282163302797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1616 % / 0.9202 %
|
||
|
||
||T1||/||T2|| : 9.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.964498 |
|
||
| 1 1 | 4 3 | 58 | | 0.209648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041740 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039354 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028645 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0563 % / 0.6644 %
|
||
|
||
||T1||/||T2|| : 11.7370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.980647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039392 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025382 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019893 |
|
||
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021237 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024156 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.016979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6798 % / 1.1326 %
|
||
|
||
||T1||/||T2|| : 7.3604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 58 | | -0.440639 |
|
||
| 2 2 | 1 1 | 82 | | -0.539656 |
|
||
| 2 2 | 2 1 | 83 | | 0.282986 |
|
||
| 3 3 | 1 1 | 97 | | -0.539656 |
|
||
| 3 3 | 2 1 | 98 | | 0.282986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027605 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027605 |
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.035688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198179
|
||
|
||
|
||
Printed all double excitations greater than 0.026925
|
||
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= 0.349185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295422 8.038855
|
||
2 0.349364 9.506684
|
||
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= 0.349364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295422 8.038848
|
||
2 0.349364 9.506681
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.029204116151419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1594 % / 0.9093 %
|
||
|
||
||T1||/||T2|| : 9.6213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.964436 |
|
||
| 1 1 | 4 3 | 58 | | 0.209943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041509 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039254 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028324 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0555 % / 0.6588 %
|
||
|
||
||T1||/||T2|| : 11.7895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.980515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039221 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025359 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019832 |
|
||
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021229 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024032 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.016904
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295537 8.041962
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295537 8.041958
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.083031707416723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1589 % / 0.9073 %
|
||
|
||
||T1||/||T2|| : 9.6328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.964443 |
|
||
| 1 1 | 4 3 | 58 | | 0.209965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041464 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039222 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028270 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020651
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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= 0.649114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2655984841 7.2273023965
|
||
2 0.4266986105 11.6110598314
|
||
3 0.6126235209 16.6703340038
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.112969758568923
|
||
@@ 2 2 -123.951869632202261
|
||
@@ 2 3 -123.765944721754607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1391 %
|
||
|
||
Double Excitation Contribution : 5.8609 %
|
||
|
||
||T1||/||T2|| : 4.0078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.945448 |
|
||
| 2 1 | 2 3 | 32 | | -0.196686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100035 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077342 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056783 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100191 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194051
|
||
|
||
Printed all double excitations greater than 0.048418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7571 %
|
||
|
||
Double Excitation Contribution : 8.2429 %
|
||
|
||
||T1||/||T2|| : 3.3364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 32 | | 0.928667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087366 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.197002 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.073162 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191580
|
||
|
||
Printed all double excitations greater than 0.057421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3990 %
|
||
|
||
Double Excitation Contribution : 88.6010 %
|
||
|
||
||T1||/||T2|| : 0.3587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.226116 |
|
||
| 2 1 | 1 3 | 31 | | 0.074793 |
|
||
| 2 1 | 3 3 | 33 | | 0.231434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.696364 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.547686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.067525
|
||
|
||
Printed all double excitations greater than 0.188256
|
||
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= 0.612624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265675 7.229387
|
||
2 0.426768 11.612940
|
||
3 0.613162 16.684981
|
||
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= 0.613162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265674 7.229360
|
||
2 0.426767 11.612915
|
||
3 0.613154 16.684770
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.765414208723683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1479 %
|
||
|
||
Double Excitation Contribution : 5.8521 %
|
||
|
||
||T1||/||T2|| : 4.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.945483 |
|
||
| 2 1 | 2 3 | 32 | | -0.196733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099881 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077295 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056756 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100147 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194060
|
||
|
||
Printed all double excitations greater than 0.048382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7726 %
|
||
|
||
Double Excitation Contribution : 8.2274 %
|
||
|
||
||T1||/||T2|| : 3.3398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 32 | | 0.928740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087144 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.196812 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.073120 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191596
|
||
|
||
Printed all double excitations greater than 0.057367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4783 %
|
||
|
||
Double Excitation Contribution : 88.5217 %
|
||
|
||
||T1||/||T2|| : 0.3601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.227079 |
|
||
| 2 1 | 1 3 | 31 | | 0.074859 |
|
||
| 2 1 | 3 3 | 33 | | 0.232118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.695656 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.547754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.067759
|
||
|
||
Printed all double excitations greater than 0.188172
|
||
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= 0.426767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266034 7.239163
|
||
2 0.427090 11.621707
|
||
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= 0.427090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266034 7.239148
|
||
2 0.427089 11.621694
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.951478824624218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1919 %
|
||
|
||
Double Excitation Contribution : 5.8081 %
|
||
|
||
||T1||/||T2|| : 4.0271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.945671 |
|
||
| 2 1 | 2 3 | 32 | | -0.196960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099184 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077138 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056633 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099966 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.194105
|
||
|
||
Printed all double excitations greater than 0.048200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8571 %
|
||
|
||
Double Excitation Contribution : 8.1429 %
|
||
|
||
||T1||/||T2|| : 3.3587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 32 | | 0.929141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086147 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.195693 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.072614 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191684
|
||
|
||
Printed all double excitations greater than 0.057071
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266309 7.246642
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266309 7.246630
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.112259463944554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2247 %
|
||
|
||
Double Excitation Contribution : 5.7753 %
|
||
|
||
||T1||/||T2|| : 4.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.945825 |
|
||
| 2 1 | 2 3 | 32 | | -0.197059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.098662 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077030 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056542 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099824 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194139
|
||
|
||
Printed all double excitations greater than 0.048064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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= 0.644950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1713087142 4.6615472399
|
||
2 0.3986248290 10.8471333774
|
||
3 0.6087625734 16.5652722779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.207259528497502
|
||
@@ 2 2 -123.979943413676736
|
||
@@ 2 3 -123.769805669255888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 0.5310 %
|
||
|
||
||T1||/||T2|| : 12.8371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.882218 |
|
||
| 2 1 | 2 3 | 32 | | -0.459985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027589 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.027007 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 1.0171 %
|
||
|
||
||T1||/||T2|| : 9.3738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.452405 |
|
||
| 2 1 | 2 3 | 32 | | 0.878634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024099 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022562 |
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.029326 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045266 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039547 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.5621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5465 % / 75.8914 %
|
||
|
||
||T1||/||T2|| : 0.5552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.466468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.677747 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184775 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.480735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.097082
|
||
|
||
|
||
Printed all double excitations greater than 0.174858
|
||
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= 0.608763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171356 4.662835
|
||
2 0.398682 10.848697
|
||
3 0.609306 16.580063
|
||
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= 0.609306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171356 4.662821
|
||
2 0.398682 10.848683
|
||
3 0.609300 16.579889
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.769268501893563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 0.5302 %
|
||
|
||
||T1||/||T2|| : 12.8457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.882195 |
|
||
| 2 1 | 2 3 | 32 | | -0.460037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027552 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026998 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.015522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1078 % / 1.0156 %
|
||
|
||
||T1||/||T2|| : 9.3815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.452450 |
|
||
| 2 1 | 2 3 | 32 | | 0.878622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024083 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022560 |
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.029280 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045224 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039531 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.7860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5438 % / 75.6702 %
|
||
|
||
||T1||/||T2|| : 0.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.468711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.676403 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184753 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.480433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.097542
|
||
|
||
|
||
Printed all double excitations greater than 0.174601
|
||
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= 0.398682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171609 4.669723
|
||
2 0.398999 10.857302
|
||
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= 0.398999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171609 4.669716
|
||
2 0.398998 10.857295
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.979569973431339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0715 % / 0.5256 %
|
||
|
||
||T1||/||T2|| : 12.9018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.882063 |
|
||
| 2 1 | 2 3 | 32 | | -0.460337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027361 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026914 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1062 % / 1.0060 %
|
||
|
||
||T1||/||T2|| : 9.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.452740 |
|
||
| 2 1 | 2 3 | 32 | | 0.878535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023967 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022520 |
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.028930 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044999 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039452 |
|
||
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021092
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.171609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171847 4.676197
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.171847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171847 4.676192
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.206721338454045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0710 % / 0.5214 %
|
||
|
||
||T1||/||T2|| : 12.9545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.881987 |
|
||
| 2 1 | 2 3 | 32 | | -0.460528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027187 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026841 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.015393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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= 0.649114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2655984841 7.2273023965
|
||
2 0.4266986105 11.6110598314
|
||
3 0.6126235209 16.6703340038
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.112969758568923
|
||
@@ 3 2 -123.951869632202232
|
||
@@ 3 3 -123.765944721754622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1391 %
|
||
|
||
Double Excitation Contribution : 5.8609 %
|
||
|
||
||T1||/||T2|| : 4.0078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.945448 |
|
||
| 3 1 | 2 3 | 32 | | -0.196686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100035 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077342 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056783 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100191 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194051
|
||
|
||
Printed all double excitations greater than 0.048418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7571 %
|
||
|
||
Double Excitation Contribution : 8.2429 %
|
||
|
||
||T1||/||T2|| : 3.3364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 32 | | 0.928667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087366 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.197002 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.073162 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191580
|
||
|
||
Printed all double excitations greater than 0.057421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3990 %
|
||
|
||
Double Excitation Contribution : 88.6010 %
|
||
|
||
||T1||/||T2|| : 0.3587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | 0.226116 |
|
||
| 3 1 | 1 3 | 31 | | 0.074793 |
|
||
| 3 1 | 3 3 | 33 | | 0.231434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.696364 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.547686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.067525
|
||
|
||
Printed all double excitations greater than 0.188256
|
||
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= 0.612624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265675 7.229387
|
||
2 0.426768 11.612940
|
||
3 0.613162 16.684981
|
||
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= 0.613162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265674 7.229360
|
||
2 0.426767 11.612915
|
||
3 0.613154 16.684770
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.765414208723683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1479 %
|
||
|
||
Double Excitation Contribution : 5.8521 %
|
||
|
||
||T1||/||T2|| : 4.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.945483 |
|
||
| 3 1 | 2 3 | 32 | | -0.196733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099881 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077295 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056756 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100147 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194060
|
||
|
||
Printed all double excitations greater than 0.048382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7726 %
|
||
|
||
Double Excitation Contribution : 8.2274 %
|
||
|
||
||T1||/||T2|| : 3.3398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 32 | | 0.928740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087144 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.196812 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.073120 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191596
|
||
|
||
Printed all double excitations greater than 0.057367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4783 %
|
||
|
||
Double Excitation Contribution : 88.5217 %
|
||
|
||
||T1||/||T2|| : 0.3601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | 0.227079 |
|
||
| 3 1 | 1 3 | 31 | | 0.074859 |
|
||
| 3 1 | 3 3 | 33 | | 0.232118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.695656 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.547754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.067759
|
||
|
||
Printed all double excitations greater than 0.188172
|
||
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= 0.426767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266034 7.239163
|
||
2 0.427090 11.621707
|
||
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= 0.427090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266034 7.239148
|
||
2 0.427089 11.621694
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.951478824624189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1919 %
|
||
|
||
Double Excitation Contribution : 5.8081 %
|
||
|
||
||T1||/||T2|| : 4.0271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.945671 |
|
||
| 3 1 | 2 3 | 32 | | -0.196960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099184 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077138 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056633 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099966 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.194105
|
||
|
||
Printed all double excitations greater than 0.048200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8571 %
|
||
|
||
Double Excitation Contribution : 8.1429 %
|
||
|
||
||T1||/||T2|| : 3.3587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 32 | | 0.929141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086147 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.195693 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.072614 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191684
|
||
|
||
Printed all double excitations greater than 0.057071
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266309 7.246642
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266309 7.246630
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.112259463944554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2247 %
|
||
|
||
Double Excitation Contribution : 5.7753 %
|
||
|
||
||T1||/||T2|| : 4.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.945825 |
|
||
| 3 1 | 2 3 | 32 | | -0.197059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.098662 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077030 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056542 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099824 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194139
|
||
|
||
Printed all double excitations greater than 0.048064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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= 0.644950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1713087142 4.6615472399
|
||
2 0.3986248290 10.8471333774
|
||
3 0.6087625734 16.5652722779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.207259528497502
|
||
@@ 3 2 -123.979943413676708
|
||
@@ 3 3 -123.769805669255888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 0.5310 %
|
||
|
||
||T1||/||T2|| : 12.8371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.882218 |
|
||
| 3 1 | 2 3 | 32 | | -0.459985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027589 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.027007 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 1.0171 %
|
||
|
||
||T1||/||T2|| : 9.3738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.452405 |
|
||
| 3 1 | 2 3 | 32 | | 0.878634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024099 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022562 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.029326 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045266 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039547 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.5621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5465 % / 75.8914 %
|
||
|
||
||T1||/||T2|| : 0.5552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.466468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.677747 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184775 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.480735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.097082
|
||
|
||
|
||
Printed all double excitations greater than 0.174858
|
||
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= 0.608763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171356 4.662835
|
||
2 0.398682 10.848697
|
||
3 0.609306 16.580063
|
||
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= 0.609306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171356 4.662821
|
||
2 0.398682 10.848683
|
||
3 0.609300 16.579889
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.769268501893563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 0.5302 %
|
||
|
||
||T1||/||T2|| : 12.8457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.882195 |
|
||
| 3 1 | 2 3 | 32 | | -0.460037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027552 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026998 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.015522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1078 % / 1.0156 %
|
||
|
||
||T1||/||T2|| : 9.3815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.452450 |
|
||
| 3 1 | 2 3 | 32 | | 0.878622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024083 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022560 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.029280 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045224 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039531 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.7860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5438 % / 75.6702 %
|
||
|
||
||T1||/||T2|| : 0.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.468711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.676403 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184753 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.480433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.097542
|
||
|
||
|
||
Printed all double excitations greater than 0.174601
|
||
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= 0.398682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171609 4.669723
|
||
2 0.398999 10.857302
|
||
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= 0.398999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171609 4.669716
|
||
2 0.398998 10.857295
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.979569973431310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0715 % / 0.5256 %
|
||
|
||
||T1||/||T2|| : 12.9018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.882063 |
|
||
| 3 1 | 2 3 | 32 | | -0.460337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027361 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026914 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1062 % / 1.0060 %
|
||
|
||
||T1||/||T2|| : 9.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.452740 |
|
||
| 3 1 | 2 3 | 32 | | 0.878535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023967 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022520 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.028930 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044999 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039452 |
|
||
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021092
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.171609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171847 4.676197
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.171847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171847 4.676192
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.206721338454045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0710 % / 0.5214 %
|
||
|
||
||T1||/||T2|| : 12.9545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.881987 |
|
||
| 3 1 | 2 3 | 32 | | -0.460528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027187 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026841 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.015393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11460
|
||
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= 0.613846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4709647800 12.8156035788
|
||
2 0.6061027008 16.4928934635
|
||
3 0.6111405882 16.6299813512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.907603462641617
|
||
@@ 4 2 -123.772465541823706
|
||
@@ 4 3 -123.767427654494711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.7765 %
|
||
|
||
Double Excitation Contribution : 81.2235 %
|
||
|
||
||T1||/||T2|| : 0.4808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.108395 |
|
||
| 3 2 | 1 1 | 19 | | -0.108395 |
|
||
| 4 1 | 1 3 | 13 | | -0.393922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678297 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394514 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.086664
|
||
|
||
Printed all double excitations greater than 0.180248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4678 %
|
||
|
||
Double Excitation Contribution : 8.5322 %
|
||
|
||
||T1||/||T2|| : 3.2742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.607772 |
|
||
| 2 3 | 2 1 | 35 | | 0.281137 |
|
||
| 3 2 | 1 1 | 19 | | 0.607772 |
|
||
| 3 2 | 2 1 | 20 | | -0.281137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081719 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.191278
|
||
|
||
Printed all double excitations greater than 0.058420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6313 %
|
||
|
||
Double Excitation Contribution : 7.3687 %
|
||
|
||
||T1||/||T2|| : 3.5455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.573700 |
|
||
| 2 3 | 2 1 | 35 | | 0.260869 |
|
||
| 3 2 | 1 1 | 19 | | -0.573700 |
|
||
| 3 2 | 2 1 | 20 | | 0.260869 |
|
||
| 4 1 | 1 3 | 13 | | 0.344113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058281 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.058281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192490
|
||
|
||
Printed all double excitations greater than 0.054291
|
||
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= 0.611141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470992 12.816336
|
||
2 0.606105 16.492956
|
||
3 0.611142 16.630010
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.767426598237165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.7764 %
|
||
|
||
Double Excitation Contribution : 81.2236 %
|
||
|
||
||T1||/||T2|| : 0.4808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.108389 |
|
||
| 3 2 | 1 1 | 19 | | -0.108389 |
|
||
| 4 1 | 1 3 | 13 | | -0.393925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678297 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394515 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.086664
|
||
|
||
Printed all double excitations greater than 0.180248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4678 %
|
||
|
||
Double Excitation Contribution : 8.5322 %
|
||
|
||
||T1||/||T2|| : 3.2742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.607772 |
|
||
| 2 3 | 2 1 | 35 | | 0.281137 |
|
||
| 3 2 | 1 1 | 19 | | 0.607772 |
|
||
| 3 2 | 2 1 | 20 | | -0.281137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081719 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.191278
|
||
|
||
Printed all double excitations greater than 0.058420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6312 %
|
||
|
||
Double Excitation Contribution : 7.3688 %
|
||
|
||
||T1||/||T2|| : 3.5455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.573699 |
|
||
| 2 3 | 2 1 | 35 | | 0.260868 |
|
||
| 3 2 | 1 1 | 19 | | -0.573699 |
|
||
| 3 2 | 2 1 | 20 | | 0.260868 |
|
||
| 4 1 | 1 3 | 13 | | 0.344116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058281 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.058281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192490
|
||
|
||
Printed all double excitations greater than 0.054291
|
||
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= 0.606105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471042 12.817709
|
||
2 0.606117 16.493275
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.772451521596935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.7839 %
|
||
|
||
Double Excitation Contribution : 81.2161 %
|
||
|
||
||T1||/||T2|| : 0.4809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.108412 |
|
||
| 3 2 | 1 1 | 19 | | -0.108412 |
|
||
| 4 1 | 1 3 | 13 | | -0.394005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678242 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394518 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.086681
|
||
|
||
Printed all double excitations greater than 0.180240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4733 %
|
||
|
||
Double Excitation Contribution : 8.5267 %
|
||
|
||
||T1||/||T2|| : 3.2753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.607799 |
|
||
| 2 3 | 2 1 | 35 | | 0.281129 |
|
||
| 3 2 | 1 1 | 19 | | 0.607799 |
|
||
| 3 2 | 2 1 | 20 | | -0.281129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081708 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.191283
|
||
|
||
Printed all double excitations greater than 0.058401
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472321 12.852508
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472310 12.852197
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.906258681384713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.0555 %
|
||
|
||
Double Excitation Contribution : 80.9445 %
|
||
|
||
||T1||/||T2|| : 0.4852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.108843 |
|
||
| 3 2 | 1 1 | 19 | | -0.108843 |
|
||
| 4 1 | 1 3 | 13 | | -0.397115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.676413 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394343 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.087305
|
||
|
||
Printed all double excitations greater than 0.179938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22872
|
||
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= 0.604798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4723773444 12.8540414092
|
||
2 0.5756538454 15.6643379604
|
||
3 0.6025279122 16.3956185159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.906190898320972
|
||
@@ 4 2 -123.802914397223844
|
||
@@ 4 3 -123.776040330480043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6833 % / 85.6283 %
|
||
|
||
||T1||/||T2|| : 0.3982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.235163 |
|
||
| 2 3 | 2 1 | 35 | | -0.110638 |
|
||
| 3 2 | 1 1 | 19 | | -0.235163 |
|
||
| 3 2 | 2 1 | 20 | | 0.110638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692981 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404724 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.073996
|
||
|
||
|
||
Printed all double excitations greater than 0.185808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3144 % / 1.1306 %
|
||
|
||
||T1||/||T2|| : 8.2585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.414565 |
|
||
| 2 3 | 2 1 | 35 | | 0.210800 |
|
||
| 3 2 | 1 1 | 19 | | -0.414565 |
|
||
| 3 2 | 2 1 | 20 | | 0.210800 |
|
||
| 4 1 | 1 3 | 13 | | 0.733794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027769 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027040 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2698 % / 2.4067 %
|
||
|
||
||T1||/||T2|| : 6.0301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.457501 |
|
||
| 2 3 | 2 1 | 35 | | -0.211248 |
|
||
| 3 2 | 1 1 | 19 | | 0.457501 |
|
||
| 3 2 | 2 1 | 20 | | -0.211248 |
|
||
| 4 1 | 1 3 | 13 | | 0.671003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.064938 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.064938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197305
|
||
|
||
|
||
Printed all double excitations greater than 0.032720
|
||
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= 0.602528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472401 12.854684
|
||
2 0.575653 15.664308
|
||
3 0.602526 16.395554
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.776042713161573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6833 % / 85.6283 %
|
||
|
||
||T1||/||T2|| : 0.3982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.235163 |
|
||
| 2 3 | 2 1 | 35 | | -0.110638 |
|
||
| 3 2 | 1 1 | 19 | | -0.235163 |
|
||
| 3 2 | 2 1 | 20 | | 0.110638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692981 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404724 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.073996
|
||
|
||
|
||
Printed all double excitations greater than 0.185808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.1307 %
|
||
|
||
||T1||/||T2|| : 8.2581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.414633 |
|
||
| 2 3 | 2 1 | 35 | | 0.210831 |
|
||
| 3 2 | 1 1 | 19 | | -0.414633 |
|
||
| 3 2 | 2 1 | 20 | | 0.210831 |
|
||
| 4 1 | 1 3 | 13 | | 0.733695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027764 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027036 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2697 % / 2.4067 %
|
||
|
||
||T1||/||T2|| : 6.0303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.457453 |
|
||
| 2 3 | 2 1 | 35 | | -0.211223 |
|
||
| 3 2 | 1 1 | 19 | | 0.457453 |
|
||
| 3 2 | 2 1 | 20 | | -0.211223 |
|
||
| 4 1 | 1 3 | 13 | | 0.671087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.064939 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.064939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197305
|
||
|
||
|
||
Printed all double excitations greater than 0.032719
|
||
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= 0.575653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472716 12.863244
|
||
2 0.575688 15.665255
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.802880689601281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6810 % / 85.5959 %
|
||
|
||
||T1||/||T2|| : 0.3988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.235451 |
|
||
| 2 3 | 2 1 | 35 | | -0.110806 |
|
||
| 3 2 | 1 1 | 19 | | -0.235451 |
|
||
| 3 2 | 2 1 | 20 | | 0.110806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692701 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404774 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.074090
|
||
|
||
|
||
Printed all double excitations greater than 0.185771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 1.1286 %
|
||
|
||
||T1||/||T2|| : 8.2661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.414694 |
|
||
| 2 3 | 2 1 | 35 | | 0.210851 |
|
||
| 3 2 | 1 1 | 19 | | -0.414694 |
|
||
| 3 2 | 2 1 | 20 | | 0.210851 |
|
||
| 4 1 | 1 3 | 13 | | 0.733637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027751 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027030 |
|
||
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198552
|
||
|
||
|
||
Printed all double excitations greater than 0.024020
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473867 12.894566
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473856 12.894272
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.904712457331726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6737 % / 85.4363 %
|
||
|
||
||T1||/||T2|| : 0.4016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.236840 |
|
||
| 2 3 | 2 1 | 35 | | -0.111575 |
|
||
| 3 2 | 1 1 | 19 | | -0.236840 |
|
||
| 3 2 | 2 1 | 20 | | 0.111575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.691615 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404753 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.074539
|
||
|
||
|
||
Printed all double excitations greater than 0.185591
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.0432318828
|
||
Total MP2 energy: -124.3566605167
|
||
Total CC2 energy: -124.3596360175
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3281523 | 8.92948 | 72021.105 | 97.35 |
|
||
| ^1A1 | 2 | 0.4021918 | 10.94420 | 88270.895 | 97.92 |
|
||
| ^1A1 | 3 | 0.6077294 | 16.53716 | 133381.189 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2957773 | 8.04851 | 64915.623 | 99.46 |
|
||
| ^3A1 | 2 | 0.3456111 | 9.40456 | 75852.871 | 99.69 |
|
||
| ^3A1 | 3 | 0.5677224 | 15.44851 | 124600.653 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2695195 | 7.33400 | 59152.701 | 97.10 |
|
||
| ^1B1 | 2 | 0.4325903 | 11.77138 | 94942.587 | 97.19 |
|
||
| ^1B1 | 3 | 0.6800466 | 18.50501 | 149252.970 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1675623 | 4.55960 | 36775.667 | 99.70 |
|
||
| ^3B1 | 2 | 0.3993687 | 10.86738 | 87651.303 | 99.52 |
|
||
| ^3B1 | 3 | 0.6611213 | 17.99003 | 145099.358 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2695195 | 7.33400 | 59152.701 | 97.10 |
|
||
| ^1B2 | 2 | 0.4325903 | 11.77138 | 94942.587 | 97.19 |
|
||
| ^1B2 | 3 | 0.6800466 | 18.50501 | 149252.970 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1675623 | 4.55960 | 36775.667 | 99.70 |
|
||
| ^3B2 | 2 | 0.3993687 | 10.86738 | 87651.303 | 99.52 |
|
||
| ^3B2 | 3 | 0.6611213 | 17.99003 | 145099.358 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6077291 | 16.53715 | 133381.126 | 93.89 |
|
||
| ^1A2 | 2 | 0.6091624 | 16.57615 | 133695.693 | 95.58 |
|
||
| ^1A2 | 3 | 0.6138450 | 16.70357 | 134723.411 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5762786 | 15.68134 | 126478.529 | 99.22 |
|
||
| ^3A2 | 2 | 0.6070992 | 16.52001 | 133242.882 | 99.02 |
|
||
| ^3A2 | 3 | 0.6081534 | 16.54870 | 133474.241 | 98.39 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.0314837140
|
||
2 ^1A1 -123.9574442231
|
||
3 ^1A1 -123.7519065998
|
||
1 ^3A1 -124.0638586741
|
||
2 ^3A1 -124.0140249062
|
||
3 ^3A1 -123.7919136653
|
||
1 ^1B1 -124.0901164759
|
||
2 ^1B1 -123.9270457553
|
||
3 ^1B1 -123.6795894444
|
||
1 ^3B1 -124.1920737493
|
||
2 ^3B1 -123.9602672920
|
||
3 ^3B1 -123.6985146896
|
||
1 ^1B2 -124.0901164759
|
||
2 ^1B2 -123.9270457553
|
||
3 ^1B2 -123.6795894444
|
||
1 ^3B2 -124.1920737493
|
||
2 ^3B2 -123.9602672920
|
||
3 ^3B2 -123.6985146896
|
||
1 ^1A2 -123.7519068862
|
||
2 ^1A2 -123.7504736123
|
||
3 ^1A2 -123.7457909847
|
||
1 ^3A2 -123.7833574338
|
||
2 ^3A2 -123.7525367697
|
||
3 ^3A2 -123.7514826232
|
||
|
||
|
||
Total SCF energy: -124.0432318828
|
||
Total RSTAR energy: -124.3596360175
|
||
Total CCSD energy: -124.3687184735
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3285821 | 8.94117 | 72115.433 | 95.53 |
|
||
| ^1A1 | 2 | 0.3977109 | 10.82227 | 87287.460 | 94.94 |
|
||
| ^1A1 | 3 | 0.5003048 | 13.61399 | 109804.214 | 34.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2987439 | 8.12923 | 65566.702 | 99.09 |
|
||
| ^3A1 | 2 | 0.3498059 | 9.51870 | 76773.511 | 99.37 |
|
||
| ^3A1 | 3 | 0.5673692 | 15.43890 | 124523.150 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2680977 | 7.29531 | 58840.644 | 94.82 |
|
||
| ^1B1 | 2 | 0.4291301 | 11.67722 | 94183.165 | 92.99 |
|
||
| ^1B1 | 3 | 0.6491142 | 17.66330 | 142464.097 | 23.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1717603 | 4.67384 | 37697.033 | 99.48 |
|
||
| ^3B1 | 2 | 0.4005500 | 10.89952 | 87910.562 | 99.03 |
|
||
| ^3B1 | 3 | 0.6449503 | 17.54999 | 141550.220 | 54.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2680977 | 7.29531 | 58840.644 | 94.82 |
|
||
| ^1B2 | 2 | 0.4291301 | 11.67722 | 94183.165 | 92.99 |
|
||
| ^1B2 | 3 | 0.6491142 | 17.66330 | 142464.097 | 23.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1717603 | 4.67384 | 37697.033 | 99.48 |
|
||
| ^3B2 | 2 | 0.4005500 | 10.89952 | 87910.562 | 99.03 |
|
||
| ^3B2 | 3 | 0.6449503 | 17.54999 | 141550.220 | 54.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5003068 | 13.61404 | 109804.657 | 26.98 |
|
||
| ^1A2 | 2 | 0.6097004 | 16.59079 | 133813.777 | 93.92 |
|
||
| ^1A2 | 3 | 0.6138460 | 16.70360 | 134723.632 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5088809 | 13.84735 | 111686.443 | 23.38 |
|
||
| ^3A2 | 2 | 0.5775315 | 15.71543 | 126753.509 | 98.89 |
|
||
| ^3A2 | 3 | 0.6047985 | 16.45740 | 132737.923 | 98.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.0401363813
|
||
2 ^1A1 -123.9710075376
|
||
3 ^1A1 -123.8684136573
|
||
1 ^3A1 -124.0699745973
|
||
2 ^3A1 -124.0189126159
|
||
3 ^3A1 -123.8013492521
|
||
1 ^1B1 -124.1006207711
|
||
2 ^1B1 -123.9395883937
|
||
3 ^1B1 -123.7196042795
|
||
1 ^3B1 -124.1969581503
|
||
2 ^3B1 -123.9681684791
|
||
3 ^3B1 -123.7237682112
|
||
1 ^1B2 -124.1006207711
|
||
2 ^1B2 -123.9395883937
|
||
3 ^1B2 -123.7196042795
|
||
1 ^3B2 -124.1969581503
|
||
2 ^3B2 -123.9681684791
|
||
3 ^3B2 -123.7237682112
|
||
1 ^1A2 -123.8684116413
|
||
2 ^1A2 -123.7590180395
|
||
3 ^1A2 -123.7548724347
|
||
1 ^3A2 -123.8598375931
|
||
2 ^3A2 -123.7911869853
|
||
3 ^3A2 -123.7639199877
|
||
|
||
|
||
Total SCF energy: -124.0432318828
|
||
Total RSTAR energy: -124.3687184735
|
||
Total CC3 energy: -124.3785682427
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3249614 | 8.84265 | 71320.782 | 94.80 |
|
||
| ^1A1 | 2 | 0.3957129 | 10.76790 | 86848.936 | 94.16 |
|
||
| ^1A1 | 3 | 0.4723112 | 12.85224 | 103660.326 | 25.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2955365 | 8.04196 | 64862.772 | 98.93 |
|
||
| ^3A1 | 2 | 0.3493641 | 9.50668 | 76676.562 | 99.29 |
|
||
| ^3A1 | 3 | 0.5662861 | 15.40943 | 124285.427 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2663088 | 7.24663 | 58448.021 | 94.22 |
|
||
| ^1B1 | 2 | 0.4270894 | 11.62169 | 93735.292 | 91.86 |
|
||
| ^1B1 | 3 | 0.6131540 | 16.68477 | 134571.754 | 11.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1718469 | 4.67619 | 37716.036 | 99.41 |
|
||
| ^3B1 | 2 | 0.3989983 | 10.85730 | 87569.997 | 98.89 |
|
||
| ^3B1 | 3 | 0.6092997 | 16.57989 | 133725.835 | 23.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2663088 | 7.24663 | 58448.021 | 94.22 |
|
||
| ^1B2 | 2 | 0.4270894 | 11.62169 | 93735.292 | 91.86 |
|
||
| ^1B2 | 3 | 0.6131540 | 16.68477 | 134571.754 | 11.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1718469 | 4.67619 | 37716.036 | 99.41 |
|
||
| ^3B2 | 2 | 0.3989983 | 10.85730 | 87569.997 | 98.89 |
|
||
| ^3B2 | 3 | 0.6092997 | 16.57989 | 133725.835 | 23.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4723096 | 12.85220 | 103659.966 | 19.06 |
|
||
| ^1A2 | 2 | 0.6061167 | 16.49327 | 133027.243 | 91.47 |
|
||
| ^1A2 | 3 | 0.6111416 | 16.63001 | 134130.086 | 92.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4738558 | 12.89427 | 103999.323 | 13.89 |
|
||
| ^3A2 | 2 | 0.5756876 | 15.66526 | 126348.812 | 98.56 |
|
||
| ^3A2 | 3 | 0.6025255 | 16.39555 | 132239.067 | 97.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.0536068479
|
||
2 ^1A1 -123.9828553699
|
||
3 ^1A1 -123.9062570384
|
||
1 ^3A1 -124.0830317074
|
||
2 ^3A1 -124.0292041162
|
||
3 ^3A1 -123.8122821633
|
||
1 ^1B1 -124.1122594639
|
||
2 ^1B1 -123.9514788246
|
||
3 ^1B1 -123.7654142087
|
||
1 ^3B1 -124.2067213385
|
||
2 ^3B1 -123.9795699734
|
||
3 ^3B1 -123.7692685019
|
||
1 ^1B2 -124.1122594639
|
||
2 ^1B2 -123.9514788246
|
||
3 ^1B2 -123.7654142087
|
||
1 ^3B2 -124.2067213385
|
||
2 ^3B2 -123.9795699734
|
||
3 ^3B2 -123.7692685019
|
||
1 ^1A2 -123.9062586814
|
||
2 ^1A2 -123.7724515216
|
||
3 ^1A2 -123.7674265982
|
||
1 ^3A2 -123.9047124573
|
||
2 ^3A2 -123.8028806896
|
||
3 ^3A2 -123.7760427132
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 11796.834 1229.282
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:40:43 2019
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 16 minutes 38 seconds
|
||
Total wall time used in DALTON: 20 minutes 30 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:40:43 2019
|
||
Host name : nazare076.cluster
|