7978 lines
322 KiB
Plaintext
7978 lines
322 KiB
Plaintext
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|
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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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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:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
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)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:20:51 2019
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Host name : nazare064.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**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
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
|
||
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||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 3.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
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)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
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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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|
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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||
3 : 0.00000000 0.00000000 -0.42705354 Isotope 1
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||
1 : 0.00000000 0.00000000 2.97294646 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
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
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4270535393
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.799203
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.852682 0.000000 1.000000 0.000000
|
||
IC 2.852682 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 177159.24 MHz ( 5.909396 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.882352941176 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.69178584 4.30009042 14.34355770
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.02 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.480520 -0.575847 -0.172381 -0.075252
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:51 2019
|
||
Host name : nazare064.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.92649240252 6.17D-01 -7.93D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.968644
|
||
@ MULPOP Li 0.65; H -0.65;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97599486836 1.59D-01 -4.95D-02 2 0 0 0
|
||
Virial theorem: -V/T = 2.001107
|
||
@ MULPOP Li 0.38; H -0.38;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98026070347 2.82D-02 -4.27D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.008039
|
||
@ MULPOP Li 0.24; H -0.24;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98053005144 4.84D-03 -2.69D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.008744
|
||
@ MULPOP Li 0.20; H -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98054350579 1.43D-03 -1.35D-05 2 0 0 0
|
||
Virial theorem: -V/T = 2.008666
|
||
@ MULPOP Li 0.19; H -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98054505696 2.17D-04 -1.55D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.008643
|
||
@ MULPOP Li 0.19; H -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98054508257 1.44D-05 -2.56D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.008636
|
||
@ MULPOP Li 0.19; H -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98054508264 1.71D-06 -7.07D-11 2 0 0 0
|
||
Virial theorem: -V/T = 2.008636
|
||
@ MULPOP Li 0.19; H -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98054508264 3.08D-07 -1.31D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.980545082642 3.08D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.46647388 -0.28895772 -0.00233736 0.10178405 0.14797405
|
||
0.26291072 0.36149608 0.52078834 0.72923345 0.90713530
|
||
1.97662248
|
||
|
||
2 B1 0.04081024 0.17374930 0.36135510 1.75601430
|
||
|
||
3 B2 0.04081024 0.17374930 0.36135510 1.75601430
|
||
|
||
4 A2 0.36149608
|
||
|
||
E(LUMO) : -0.00233736 au (symmetry 1)
|
||
- E(HOMO) : -0.28895772 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28662036 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.980545082642
|
||
@ Nuclear repulsion: 0.882352941176
|
||
@ Electronic energy: -8.862898023818
|
||
|
||
@ Final gradient norm: 0.000000308034
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:51 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 1.0003 -0.0235 0.1273 -0.0100 -0.4483 -0.2748 0.0000
|
||
2 Li :s 0.0017 0.2697 0.0477 0.0835 -1.4207 -0.8659 0.0000
|
||
3 Li :s -0.0043 0.1325 -0.7891 0.5871 1.7188 0.4369 -0.0000
|
||
4 Li :pz -0.0108 0.2344 0.2193 -0.3774 0.6636 -0.9355 0.0000
|
||
5 Li :pz 0.0023 0.0274 0.4839 1.1501 -0.2057 0.2917 0.0000
|
||
6 Li :dxx -0.0004 -0.0168 0.0027 -0.0012 -0.0501 -0.1825 -0.5000
|
||
7 Li :dyy -0.0004 -0.0168 0.0027 -0.0012 -0.0501 -0.1825 0.5000
|
||
8 Li :dzz -0.0036 0.0237 -0.0208 0.0425 -0.0823 0.2455 0.0000
|
||
9 H :s 0.0038 0.6458 0.1220 -0.1686 0.0163 0.1736 -0.0000
|
||
10 H :s 0.0068 -0.0180 0.0163 -0.5321 -0.2871 0.5292 -0.0000
|
||
11 H :pz -0.0016 -0.0102 0.0007 0.0066 0.0010 0.0179 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.4973 -0.7759 -0.1198 0.4499
|
||
2 Li :s 1.2843 -3.5484 -0.1390 1.3640
|
||
3 Li :s 0.2377 -0.3870 -0.3053 0.0317
|
||
4 Li :pz 1.7208 0.2670 0.0475 1.0300
|
||
5 Li :pz 0.1068 0.0161 -0.2733 -0.0638
|
||
6 Li :dxx -0.4021 1.0246 -0.0544 -0.2983
|
||
7 Li :dyy -0.4021 1.0246 -0.0544 -0.2983
|
||
8 Li :dzz 0.8634 1.1885 0.1926 0.2054
|
||
9 H :s 0.1158 -0.0579 -2.4266 0.1498
|
||
10 H :s -2.8295 -0.3701 2.6170 -1.4924
|
||
11 H :pz 0.0166 0.0428 0.0331 1.1450
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0981 -1.2675 0.1624 -0.1508
|
||
2 Li :px 0.9337 0.8781 -0.0588 0.0305
|
||
3 Li :dxz -0.0550 0.1258 0.9895 -0.2655
|
||
4 H :px 0.0064 -0.0098 0.0056 1.0408
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0981 -1.2675 0.1624 -0.1508
|
||
2 Li :py 0.9337 0.8781 -0.0588 0.0305
|
||
3 Li :dyz -0.0550 0.1258 0.9895 -0.2655
|
||
4 H :py 0.0064 -0.0098 0.0056 1.0408
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:51 2019
|
||
Host name : nazare064.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0042349585052524
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0042321413823387
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0044146323305227
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0044386243236012
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0044336457416758
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0044341396667775
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0044342123221792
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0044342075097692
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.004434207510
|
||
Final 2-norm of the CC vector function: 1.91220648D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9805450826
|
||
|
||
Total MP2 energy: -8.0042349585
|
||
|
||
Total CC2 energy: -8.0044342075
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1269238768 3.4537743758
|
||
2 0.2421686299 6.5897436317
|
||
3 0.2729192252 7.4265098964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.877510330755679
|
||
@@ 1 2 -7.762265577612199
|
||
@@ 1 3 -7.731514982265911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4984 %
|
||
|
||
Double Excitation Contribution : 4.5016 %
|
||
|
||
||T1||/||T2|| : 4.6059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.944746 |
|
||
| 1 1 | 3 2 | 12 | | 0.208444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.111776 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.135230 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078418 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.062881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2039 %
|
||
|
||
Double Excitation Contribution : 2.7961 %
|
||
|
||
||T1||/||T2|| : 5.8961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.963768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.055975 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.119157 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.047924 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.047807 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.052661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197184
|
||
|
||
Printed all double excitations greater than 0.033443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1883 %
|
||
|
||
Double Excitation Contribution : 4.8117 %
|
||
|
||
||T1||/||T2|| : 4.4478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.227835 |
|
||
| 1 1 | 3 2 | 12 | | 0.934854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.124916 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.127892 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082516 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.067547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.195129
|
||
|
||
Printed all double excitations greater than 0.043871
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1046731999 2.8483026576
|
||
2 0.2048301355 5.5737115156
|
||
3 0.2725714481 7.4170463979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.899761007659237
|
||
@@ 1 2 -7.799604071981147
|
||
@@ 1 3 -7.731862759447594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.5169 %
|
||
|
||
||T1||/||T2|| : 13.8596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.896682 |
|
||
| 1 1 | 2 2 | 11 | | -0.348157 |
|
||
| 1 1 | 4 2 | 13 | | 0.208857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.043387 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037499 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 0.6559 %
|
||
|
||
||T1||/||T2|| : 12.3021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.333916 |
|
||
| 1 1 | 2 2 | 11 | | 0.864181 |
|
||
| 1 1 | 3 2 | 12 | | 0.293312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062351 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.023246 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.017876 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 1.0360 %
|
||
|
||
||T1||/||T2|| : 9.7699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.258506 |
|
||
| 1 1 | 3 2 | 12 | | 0.908515 |
|
||
| 1 1 | 4 2 | 13 | | 0.264225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040481 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041113 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.058488 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.041590 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.032754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1641570946 4.4669417713
|
||
2 0.2692857847 7.3276389496
|
||
3 0.4364339214 11.8759711180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.840277112933072
|
||
@@ 2 2 -7.735148422815560
|
||
@@ 2 3 -7.568000286090261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8050 %
|
||
|
||
Double Excitation Contribution : 5.1950 %
|
||
|
||
||T1||/||T2|| : 4.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.915930 |
|
||
| 2 1 | 2 2 | 6 | | -0.325139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.112814 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.132122 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089195 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067100 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.051536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.194736
|
||
|
||
Printed all double excitations greater than 0.045585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3360 %
|
||
|
||
Double Excitation Contribution : 4.6640 %
|
||
|
||
||T1||/||T2|| : 4.5211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.330741 |
|
||
| 2 1 | 2 2 | 6 | | 0.916642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.063430 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.101138 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.109986 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.101971 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.066403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.195280
|
||
|
||
Printed all double excitations greater than 0.043193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0981 %
|
||
|
||
Double Excitation Contribution : 3.9019 %
|
||
|
||
||T1||/||T2|| : 4.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.977389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.063164 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.050612 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.073647 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.090935 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.092272 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1504635379 4.0943211392
|
||
2 0.2629985230 7.1565538561
|
||
3 0.3938482223 10.7171552980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.853970669618130
|
||
@@ 2 2 -7.741435684506869
|
||
@@ 2 3 -7.610585985187845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.6861 %
|
||
|
||
||T1||/||T2|| : 12.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.894138 |
|
||
| 2 1 | 2 2 | 6 | | -0.403058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036767 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.050670 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032113 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.9278 %
|
||
|
||
||T1||/||T2|| : 10.3278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.422987 |
|
||
| 2 1 | 2 2 | 6 | | 0.885130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027282 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037121 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.019504 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.039790 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.049660 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034228 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 0.7114 %
|
||
|
||
||T1||/||T2|| : 11.8084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.217791 |
|
||
| 2 1 | 3 2 | 7 | | -0.967859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021987 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018913 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.039895 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.043541 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031941 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016877
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1641570946 4.4669417713
|
||
2 0.2692857847 7.3276389496
|
||
3 0.4364339214 11.8759711180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.840277112933072
|
||
@@ 3 2 -7.735148422815562
|
||
@@ 3 3 -7.568000286090262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8050 %
|
||
|
||
Double Excitation Contribution : 5.1950 %
|
||
|
||
||T1||/||T2|| : 4.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.915930 |
|
||
| 3 1 | 2 2 | 6 | | -0.325139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.112814 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.132122 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089195 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067100 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.051536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.194736
|
||
|
||
Printed all double excitations greater than 0.045585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3360 %
|
||
|
||
Double Excitation Contribution : 4.6640 %
|
||
|
||
||T1||/||T2|| : 4.5211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.330741 |
|
||
| 3 1 | 2 2 | 6 | | 0.916642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.063430 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.101138 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.109986 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.101971 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.066403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.195280
|
||
|
||
Printed all double excitations greater than 0.043193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0981 %
|
||
|
||
Double Excitation Contribution : 3.9019 %
|
||
|
||
||T1||/||T2|| : 4.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.977389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.063164 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.050612 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.073647 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.090935 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.092272 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1504635379 4.0943211392
|
||
2 0.2629985230 7.1565538561
|
||
3 0.3938482223 10.7171552980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.853970669618130
|
||
@@ 3 2 -7.741435684506869
|
||
@@ 3 3 -7.610585985187846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.6861 %
|
||
|
||
||T1||/||T2|| : 12.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.894138 |
|
||
| 3 1 | 2 2 | 6 | | -0.403058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036767 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.050670 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032113 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.9278 %
|
||
|
||
||T1||/||T2|| : 10.3278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.422987 |
|
||
| 3 1 | 2 2 | 6 | | 0.885130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027282 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037121 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.019504 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.039790 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.049660 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034228 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 0.7114 %
|
||
|
||
||T1||/||T2|| : 11.8084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.217791 |
|
||
| 3 1 | 3 2 | 7 | | -0.967859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021987 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018913 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.039895 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.043541 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031941 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016877
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4238012976 11.5322199372
|
||
2 0.6604018748 17.9704491469
|
||
3 0.7924749771 21.5643410775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.580632909925747
|
||
@@ 4 2 -7.344032332756568
|
||
@@ 4 3 -7.211959230451665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5324 %
|
||
|
||
Double Excitation Contribution : 5.4676 %
|
||
|
||
||T1||/||T2|| : 4.1581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.972277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.062376 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.050333 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.104737 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.115009 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.108866 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.067915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.194456
|
||
|
||
Printed all double excitations greater than 0.046766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3266 %
|
||
|
||
Double Excitation Contribution : 99.6734 %
|
||
|
||
||T1||/||T2|| : 0.0572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.057151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
Printed all single excitations greater than 0.011430
|
||
|
||
Printed all double excitations greater than 0.199673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707104 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4241991621 11.5430463813
|
||
2 0.6595359123 17.9468851109
|
||
3 0.7924759070 21.5643663824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.580235045414323
|
||
@@ 4 2 -7.344898295172495
|
||
@@ 4 3 -7.211958300513806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0005 % / 0.7615 %
|
||
|
||
||T1||/||T2|| : 11.4116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.996182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.042602 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.051811 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.042024 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9991 %
|
||
|
||
||T1||/||T2|| : 0.0030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.003035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000607
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0044342075097692
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0100850456048818
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0125400537833471
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0127612438465423
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0128832463436002
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0128710992515728
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0128732794241611
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0128771993227836
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0128779510231745
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0128778534241007
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0128778197949551
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0128778227838513
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.012877822784
|
||
Final 2-norm of the CC vector function: 5.92328291D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9805450826
|
||
|
||
Total RSTAR energy: -8.0044342075
|
||
|
||
Total CCSD energy: -8.0128778228
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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 0.1169826585 3.1832600670
|
||
2 0.2324493774 6.3252693172
|
||
3 0.2652994395 7.2191649803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895895164260280
|
||
@@ 1 2 -7.780428445407085
|
||
@@ 1 3 -7.747578383234521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4439 %
|
||
|
||
Double Excitation Contribution : 10.5561 %
|
||
|
||
||T1||/||T2|| : 2.9109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910454 |
|
||
| 1 1 | 3 2 | 12 | | 0.207517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138297 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.199925 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151362 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.189150
|
||
|
||
Printed all double excitations greater than 0.064980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1858 %
|
||
|
||
Double Excitation Contribution : 7.8142 %
|
||
|
||
||T1||/||T2|| : 3.4347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.931559 |
|
||
| 1 1 | 3 2 | 12 | | 0.195636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103557 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.179825 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061727 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108316 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.192027
|
||
|
||
Printed all double excitations greater than 0.055908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1493 %
|
||
|
||
Double Excitation Contribution : 9.8507 %
|
||
|
||
||T1||/||T2|| : 3.0251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.236765 |
|
||
| 1 1 | 3 2 | 12 | | 0.902713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145581 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.175810 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146529 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.189894
|
||
|
||
Printed all double excitations greater than 0.062772
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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 0.1017674882 2.7692342212
|
||
2 0.2021834682 5.5016920331
|
||
3 0.2646993090 7.2028345967
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.911110334594648
|
||
@@ 1 2 -7.810694354618644
|
||
@@ 1 3 -7.748178513805186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.3517 %
|
||
|
||
||T1||/||T2|| : 8.5379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906298 |
|
||
| 1 1 | 2 2 | 11 | | -0.317809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064217 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061713 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
|
||
Printed all double excitations greater than 0.023266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6131 %
|
||
|
||
||T1||/||T2|| : 7.8083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.268075 |
|
||
| 1 1 | 2 2 | 11 | | 0.882158 |
|
||
| 1 1 | 3 2 | 12 | | 0.291039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089354 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034842 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026697 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039519 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 2.6038 %
|
||
|
||
||T1||/||T2|| : 6.1144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.256493 |
|
||
| 1 1 | 2 2 | 11 | | -0.200813 |
|
||
| 1 1 | 3 2 | 12 | | 0.923795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044611 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064790 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091147 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074849 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.197378
|
||
|
||
|
||
Printed all double excitations greater than 0.032281
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1540897075 4.1929942346
|
||
2 0.2595653890 7.0631335290
|
||
3 0.4244247011 11.5491836086
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.858788115248047
|
||
@@ 2 2 -7.753312433734464
|
||
@@ 2 3 -7.588453121728934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9287 %
|
||
|
||
Double Excitation Contribution : 11.0713 %
|
||
|
||
||T1||/||T2|| : 2.8341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.878079 |
|
||
| 2 1 | 2 2 | 6 | | -0.337501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139593 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180016 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145293 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128911 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069057 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188604
|
||
|
||
Printed all double excitations greater than 0.066547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5509 %
|
||
|
||
Double Excitation Contribution : 10.4491 %
|
||
|
||
||T1||/||T2|| : 2.9275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.353275 |
|
||
| 2 1 | 2 2 | 6 | | 0.875378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077207 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139646 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165439 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.162973 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189263
|
||
|
||
Printed all double excitations greater than 0.064650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4468 %
|
||
|
||
Double Excitation Contribution : 10.5532 %
|
||
|
||
||T1||/||T2|| : 2.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.940150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133356 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172876 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178556 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.189153
|
||
|
||
Printed all double excitations greater than 0.064971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1432835791 3.8989445225
|
||
2 0.2547707854 6.9326657277
|
||
3 0.3866600913 10.5215563040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.869594243661272
|
||
@@ 2 2 -7.758107037357580
|
||
@@ 2 3 -7.626217731449566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.1842 %
|
||
|
||
||T1||/||T2|| : 6.6898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.886802 |
|
||
| 2 1 | 2 2 | 6 | | -0.405318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061345 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081203 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063727 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060309 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031414 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
|
||
Printed all double excitations greater than 0.029568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.4878 %
|
||
|
||
||T1||/||T2|| : 6.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.424321 |
|
||
| 2 1 | 2 2 | 6 | | 0.878332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032037 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045455 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033074 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064258 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082386 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068208 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197495
|
||
|
||
|
||
Printed all double excitations greater than 0.031555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.1943 %
|
||
|
||
||T1||/||T2|| : 6.6751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.967519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030937 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070004 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078711 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062576 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197793
|
||
|
||
|
||
Printed all double excitations greater than 0.029631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1540897075 4.1929942346
|
||
2 0.2595653890 7.0631335290
|
||
3 0.4244247011 11.5491836086
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.858788115248047
|
||
@@ 3 2 -7.753312433734465
|
||
@@ 3 3 -7.588453121728934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9287 %
|
||
|
||
Double Excitation Contribution : 11.0713 %
|
||
|
||
||T1||/||T2|| : 2.8341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.878079 |
|
||
| 3 1 | 2 2 | 6 | | -0.337501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139593 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180016 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145293 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128911 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069057 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188604
|
||
|
||
Printed all double excitations greater than 0.066547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5509 %
|
||
|
||
Double Excitation Contribution : 10.4491 %
|
||
|
||
||T1||/||T2|| : 2.9275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.353275 |
|
||
| 3 1 | 2 2 | 6 | | 0.875378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077207 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139646 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165439 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.162973 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189263
|
||
|
||
Printed all double excitations greater than 0.064650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4468 %
|
||
|
||
Double Excitation Contribution : 10.5532 %
|
||
|
||
||T1||/||T2|| : 2.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.940150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133356 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172876 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178556 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.189153
|
||
|
||
Printed all double excitations greater than 0.064971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1432835791 3.8989445225
|
||
2 0.2547707854 6.9326657277
|
||
3 0.3866600913 10.5215563040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.869594243661272
|
||
@@ 3 2 -7.758107037357580
|
||
@@ 3 3 -7.626217731449566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.1842 %
|
||
|
||
||T1||/||T2|| : 6.6898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.886802 |
|
||
| 3 1 | 2 2 | 6 | | -0.405318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061345 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081203 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063727 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060309 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031414 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
|
||
Printed all double excitations greater than 0.029568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.4878 %
|
||
|
||
||T1||/||T2|| : 6.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.424321 |
|
||
| 3 1 | 2 2 | 6 | | 0.878332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032037 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045455 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033074 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064258 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082386 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068208 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197495
|
||
|
||
|
||
Printed all double excitations greater than 0.031555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.1943 %
|
||
|
||
||T1||/||T2|| : 6.6751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.967519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030937 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070004 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078711 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062576 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197793
|
||
|
||
|
||
Printed all double excitations greater than 0.029631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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 0.4120808845 11.2132912733
|
||
2 0.5671856219 15.4339058747
|
||
3 0.6594328015 17.9440793227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600796938298030
|
||
@@ 4 2 -7.445692200929281
|
||
@@ 4 3 -7.353445021267739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4723 %
|
||
|
||
Double Excitation Contribution : 11.5277 %
|
||
|
||
||T1||/||T2|| : 2.7703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140363 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.176934 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158804 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.188119
|
||
|
||
Printed all double excitations greater than 0.067905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3379 %
|
||
|
||
Double Excitation Contribution : 99.6621 %
|
||
|
||
||T1||/||T2|| : 0.0582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.058131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657446 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399250 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266827 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399250 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.011626
|
||
|
||
Printed all double excitations greater than 0.199662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.633330 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.295160 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633330 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.295160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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 0.4124686374 11.2238425672
|
||
2 0.5553698387 15.1123820601
|
||
3 0.6643115579 18.0768370379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600409185369603
|
||
@@ 4 2 -7.457507984061630
|
||
@@ 4 3 -7.348566264855078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.6406 %
|
||
|
||
||T1||/||T2|| : 6.0713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074534 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093317 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082813 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197341
|
||
|
||
|
||
Printed all double excitations greater than 0.032504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 99.9976 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.664042 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.404889 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283674 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.404888 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 99.8869 %
|
||
|
||
||T1||/||T2|| : 0.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.033464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631406 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292691 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631421 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.006693
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0128778227838513
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0128884590018945
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0128905723668176
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0128916695673702
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0128922503307809
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0128923403900334
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0128923037872841
|
||
Iter. 7: Coupled cluster CC3 energy : -8.0128922994641947
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.012892299464
|
||
Final 2-norm of the CC vector function: 4.71684255D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9805450826
|
||
|
||
Total RSTAR energy: -8.0128778228
|
||
|
||
Total CC3 energy: -8.0128922995
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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= 0.265299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1168899017 3.1807360257
|
||
2 0.2324308548 6.3247652934
|
||
3 0.2652487092 7.2177845382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.896002397755799
|
||
@@ 1 2 -7.780461444620551
|
||
@@ 1 3 -7.747643590227498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4039 %
|
||
|
||
Double Excitation Contribution : 10.5961 %
|
||
|
||
||T1||/||T2|| : 2.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910176 |
|
||
| 1 1 | 3 2 | 12 | | 0.207630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189107
|
||
|
||
Printed all double excitations greater than 0.065103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1708 %
|
||
|
||
Double Excitation Contribution : 7.8292 %
|
||
|
||
||T1||/||T2|| : 3.4311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.931504 |
|
||
| 1 1 | 3 2 | 12 | | 0.195365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.192011
|
||
|
||
Printed all double excitations greater than 0.055961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1197 %
|
||
|
||
Double Excitation Contribution : 9.8803 %
|
||
|
||
||T1||/||T2|| : 3.0201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.236993 |
|
||
| 1 1 | 3 2 | 12 | | 0.902620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145911 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.176133 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146747 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.189863
|
||
|
||
Printed all double excitations greater than 0.062866
|
||
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= 0.265249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116890 3.180736
|
||
2 0.232431 6.324765
|
||
3 0.265249 7.217785
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.747643589455227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4039 %
|
||
|
||
Double Excitation Contribution : 10.5961 %
|
||
|
||
||T1||/||T2|| : 2.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910176 |
|
||
| 1 1 | 3 2 | 12 | | 0.207630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189107
|
||
|
||
Printed all double excitations greater than 0.065103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1708 %
|
||
|
||
Double Excitation Contribution : 7.8292 %
|
||
|
||
||T1||/||T2|| : 3.4311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.931504 |
|
||
| 1 1 | 3 2 | 12 | | 0.195365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.192011
|
||
|
||
Printed all double excitations greater than 0.055961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1197 %
|
||
|
||
Double Excitation Contribution : 9.8803 %
|
||
|
||
||T1||/||T2|| : 3.0201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.236993 |
|
||
| 1 1 | 3 2 | 12 | | 0.902620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145911 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.176133 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146747 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.189863
|
||
|
||
Printed all double excitations greater than 0.062866
|
||
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= 0.232431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116891 3.180755
|
||
2 0.232431 6.324767
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.780461378596151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4039 %
|
||
|
||
Double Excitation Contribution : 10.5961 %
|
||
|
||
||T1||/||T2|| : 2.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910176 |
|
||
| 1 1 | 3 2 | 12 | | 0.207630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189107
|
||
|
||
Printed all double excitations greater than 0.065103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1708 %
|
||
|
||
Double Excitation Contribution : 7.8292 %
|
||
|
||
||T1||/||T2|| : 3.4311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.931504 |
|
||
| 1 1 | 3 2 | 12 | | 0.195365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.192011
|
||
|
||
Printed all double excitations greater than 0.055961
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116893 3.180817
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.895999409378425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4039 %
|
||
|
||
Double Excitation Contribution : 10.5961 %
|
||
|
||
||T1||/||T2|| : 2.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910176 |
|
||
| 1 1 | 3 2 | 12 | | 0.207630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189107
|
||
|
||
Printed all double excitations greater than 0.065103
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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= 0.264699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1017604629 2.7690430540
|
||
2 0.2021804121 5.5016088721
|
||
3 0.2646552687 7.2016361993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.911131836540252
|
||
@@ 1 2 -7.810711887411577
|
||
@@ 1 3 -7.748237030782546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
|
||
|
||
||T1||/||T2|| : 8.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906330 |
|
||
| 1 1 | 2 2 | 11 | | -0.317679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6168 %
|
||
|
||
||T1||/||T2|| : 7.7992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.267885 |
|
||
| 1 1 | 2 2 | 11 | | 0.882123 |
|
||
| 1 1 | 3 2 | 12 | | 0.291121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.6144 %
|
||
|
||
||T1||/||T2|| : 6.1016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.256422 |
|
||
| 1 1 | 2 2 | 11 | | -0.201832 |
|
||
| 1 1 | 3 2 | 12 | | 0.923903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044717 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.065007 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091335 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.075019 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
|
||
Printed all double excitations greater than 0.032347
|
||
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= 0.264655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101760 2.769043
|
||
2 0.202180 5.501609
|
||
3 0.264655 7.201636
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.748237030859304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
|
||
|
||
||T1||/||T2|| : 8.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906330 |
|
||
| 1 1 | 2 2 | 11 | | -0.317679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6168 %
|
||
|
||
||T1||/||T2|| : 7.7992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.267885 |
|
||
| 1 1 | 2 2 | 11 | | 0.882123 |
|
||
| 1 1 | 3 2 | 12 | | 0.291121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.6144 %
|
||
|
||
||T1||/||T2|| : 6.1016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.256422 |
|
||
| 1 1 | 2 2 | 11 | | -0.201832 |
|
||
| 1 1 | 3 2 | 12 | | 0.923903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044717 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.065007 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091335 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.075019 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
|
||
Printed all double excitations greater than 0.032347
|
||
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= 0.202180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101760 2.769037
|
||
2 0.202180 5.501604
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.810712048891858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
|
||
|
||
||T1||/||T2|| : 8.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906330 |
|
||
| 1 1 | 2 2 | 11 | | -0.317679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6168 %
|
||
|
||
||T1||/||T2|| : 7.7992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.267884 |
|
||
| 1 1 | 2 2 | 11 | | 0.882123 |
|
||
| 1 1 | 3 2 | 12 | | 0.291120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025435
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101760 2.769027
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.911132424591734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
|
||
|
||
||T1||/||T2|| : 8.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906330 |
|
||
| 1 1 | 2 2 | 11 | | -0.317679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023303
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.424425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1540305460 4.1913843672
|
||
2 0.2594925947 7.0611526951
|
||
3 0.4243913780 11.5482768423
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.858861753467318
|
||
@@ 2 2 -7.753399704725168
|
||
@@ 2 3 -7.588500921459062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8976 %
|
||
|
||
Double Excitation Contribution : 11.1024 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877784 |
|
||
| 2 1 | 2 2 | 6 | | -0.337806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5252 %
|
||
|
||
Double Excitation Contribution : 10.4748 %
|
||
|
||
||T1||/||T2|| : 2.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.353642 |
|
||
| 2 1 | 2 2 | 6 | | 0.875086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189235
|
||
|
||
Printed all double excitations greater than 0.064730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4236 %
|
||
|
||
Double Excitation Contribution : 10.5764 %
|
||
|
||
||T1||/||T2|| : 2.9078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.940042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.189128
|
||
|
||
Printed all double excitations greater than 0.065043
|
||
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= 0.424391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154031 4.191384
|
||
2 0.259493 7.061153
|
||
3 0.424391 11.548277
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.588500921099270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8976 %
|
||
|
||
Double Excitation Contribution : 11.1024 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877784 |
|
||
| 2 1 | 2 2 | 6 | | -0.337806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5252 %
|
||
|
||
Double Excitation Contribution : 10.4748 %
|
||
|
||
||T1||/||T2|| : 2.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.353642 |
|
||
| 2 1 | 2 2 | 6 | | 0.875086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189235
|
||
|
||
Printed all double excitations greater than 0.064730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4236 %
|
||
|
||
Double Excitation Contribution : 10.5764 %
|
||
|
||
||T1||/||T2|| : 2.9078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.940042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.189128
|
||
|
||
Printed all double excitations greater than 0.065043
|
||
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= 0.259493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154033 4.191461
|
||
2 0.259496 7.061235
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.753396674928238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8977 %
|
||
|
||
Double Excitation Contribution : 11.1023 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877789 |
|
||
| 2 1 | 2 2 | 6 | | -0.337792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5251 %
|
||
|
||
Double Excitation Contribution : 10.4749 %
|
||
|
||
||T1||/||T2|| : 2.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.353629 |
|
||
| 2 1 | 2 2 | 6 | | 0.875091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077364 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139927 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165659 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163110 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189235
|
||
|
||
Printed all double excitations greater than 0.064730
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154035 4.191507
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.858857264584826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8977 %
|
||
|
||
Double Excitation Contribution : 11.1023 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877789 |
|
||
| 2 1 | 2 2 | 6 | | -0.337792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.386660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1432515742 3.8980736231
|
||
2 0.2547231562 6.9313696695
|
||
3 0.3866264260 10.5206402249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.869640725305957
|
||
@@ 2 2 -7.758169143303074
|
||
@@ 2 3 -7.626265873417904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
|
||
|
||
||T1||/||T2|| : 6.6813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.886660 |
|
||
| 2 1 | 2 2 | 6 | | -0.405568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
|
||
|
||
||T1||/||T2|| : 6.2499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.424538 |
|
||
| 2 1 | 2 2 | 6 | | 0.878209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197488
|
||
|
||
|
||
Printed all double excitations greater than 0.031599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
|
||
|
||
||T1||/||T2|| : 6.6635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.967525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197785
|
||
|
||
|
||
Printed all double excitations greater than 0.029682
|
||
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= 0.386626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143252 3.898074
|
||
2 0.254723 6.931370
|
||
3 0.386626 10.520640
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.626265873459700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
|
||
|
||
||T1||/||T2|| : 6.6813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.886660 |
|
||
| 2 1 | 2 2 | 6 | | -0.405568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
|
||
|
||
||T1||/||T2|| : 6.2499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.424538 |
|
||
| 2 1 | 2 2 | 6 | | 0.878209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197488
|
||
|
||
|
||
Printed all double excitations greater than 0.031599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
|
||
|
||
||T1||/||T2|| : 6.6635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.967525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197785
|
||
|
||
|
||
Printed all double excitations greater than 0.029682
|
||
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= 0.254723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143252 3.898074
|
||
2 0.254723 6.931375
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.758168931458773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
|
||
|
||
||T1||/||T2|| : 6.6813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.886663 |
|
||
| 2 1 | 2 2 | 6 | | -0.405562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
|
||
|
||
||T1||/||T2|| : 6.2499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.424532 |
|
||
| 2 1 | 2 2 | 6 | | 0.878211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032143 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045557 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033094 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197488
|
||
|
||
|
||
Printed all double excitations greater than 0.031599
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143249 3.898000
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.869643415606095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1902 %
|
||
|
||
||T1||/||T2|| : 6.6804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.886660 |
|
||
| 2 1 | 2 2 | 6 | | -0.405561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061479 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081304 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063803 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060319 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.424425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1540305460 4.1913843672
|
||
2 0.2594925947 7.0611526951
|
||
3 0.4243913780 11.5482768423
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.858861753467318
|
||
@@ 3 2 -7.753399704725168
|
||
@@ 3 3 -7.588500921459063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8976 %
|
||
|
||
Double Excitation Contribution : 11.1024 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877784 |
|
||
| 3 1 | 2 2 | 6 | | -0.337806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5252 %
|
||
|
||
Double Excitation Contribution : 10.4748 %
|
||
|
||
||T1||/||T2|| : 2.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.353642 |
|
||
| 3 1 | 2 2 | 6 | | 0.875086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189235
|
||
|
||
Printed all double excitations greater than 0.064730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4236 %
|
||
|
||
Double Excitation Contribution : 10.5764 %
|
||
|
||
||T1||/||T2|| : 2.9078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.940042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.189128
|
||
|
||
Printed all double excitations greater than 0.065043
|
||
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= 0.424391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154031 4.191384
|
||
2 0.259493 7.061153
|
||
3 0.424391 11.548277
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.588500921099270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8976 %
|
||
|
||
Double Excitation Contribution : 11.1024 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877784 |
|
||
| 3 1 | 2 2 | 6 | | -0.337806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5252 %
|
||
|
||
Double Excitation Contribution : 10.4748 %
|
||
|
||
||T1||/||T2|| : 2.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.353642 |
|
||
| 3 1 | 2 2 | 6 | | 0.875086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189235
|
||
|
||
Printed all double excitations greater than 0.064730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4236 %
|
||
|
||
Double Excitation Contribution : 10.5764 %
|
||
|
||
||T1||/||T2|| : 2.9078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.940042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.189128
|
||
|
||
Printed all double excitations greater than 0.065043
|
||
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= 0.259493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154033 4.191461
|
||
2 0.259496 7.061235
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.753396674928239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8977 %
|
||
|
||
Double Excitation Contribution : 11.1023 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877789 |
|
||
| 3 1 | 2 2 | 6 | | -0.337792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5251 %
|
||
|
||
Double Excitation Contribution : 10.4749 %
|
||
|
||
||T1||/||T2|| : 2.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.353629 |
|
||
| 3 1 | 2 2 | 6 | | 0.875091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077364 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139927 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165659 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163110 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.189235
|
||
|
||
Printed all double excitations greater than 0.064730
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154035 4.191507
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.858857264584826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8977 %
|
||
|
||
Double Excitation Contribution : 11.1023 %
|
||
|
||
||T1||/||T2|| : 2.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877789 |
|
||
| 3 1 | 2 2 | 6 | | -0.337792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.188571
|
||
|
||
Printed all double excitations greater than 0.066640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.386660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1432515742 3.8980736231
|
||
2 0.2547231562 6.9313696695
|
||
3 0.3866264260 10.5206402249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.869640725305957
|
||
@@ 3 2 -7.758169143303075
|
||
@@ 3 3 -7.626265873417905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
|
||
|
||
||T1||/||T2|| : 6.6813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.886660 |
|
||
| 3 1 | 2 2 | 6 | | -0.405568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
|
||
|
||
||T1||/||T2|| : 6.2499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.424538 |
|
||
| 3 1 | 2 2 | 6 | | 0.878209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197488
|
||
|
||
|
||
Printed all double excitations greater than 0.031599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
|
||
|
||
||T1||/||T2|| : 6.6635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.967525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197785
|
||
|
||
|
||
Printed all double excitations greater than 0.029682
|
||
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= 0.386626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143252 3.898074
|
||
2 0.254723 6.931370
|
||
3 0.386626 10.520640
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.626265873459700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
|
||
|
||
||T1||/||T2|| : 6.6813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.886660 |
|
||
| 3 1 | 2 2 | 6 | | -0.405568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
|
||
|
||
||T1||/||T2|| : 6.2499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.424538 |
|
||
| 3 1 | 2 2 | 6 | | 0.878209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197488
|
||
|
||
|
||
Printed all double excitations greater than 0.031599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
|
||
|
||
||T1||/||T2|| : 6.6635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.967525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197785
|
||
|
||
|
||
Printed all double excitations greater than 0.029682
|
||
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= 0.254723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143252 3.898074
|
||
2 0.254723 6.931375
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.758168931458774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
|
||
|
||
||T1||/||T2|| : 6.6813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.886663 |
|
||
| 3 1 | 2 2 | 6 | | -0.405562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
|
||
|
||
||T1||/||T2|| : 6.2499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.424532 |
|
||
| 3 1 | 2 2 | 6 | | 0.878211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032143 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045557 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033094 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197488
|
||
|
||
|
||
Printed all double excitations greater than 0.031599
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143249 3.898000
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.869643415606095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.1902 %
|
||
|
||
||T1||/||T2|| : 6.6804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.886660 |
|
||
| 3 1 | 2 2 | 6 | | -0.405561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061479 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081304 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063803 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060319 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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= 0.659433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4120330830 11.2119905274
|
||
2 0.5664209295 15.4130975374
|
||
3 0.6586785352 17.9235546909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600859216512170
|
||
@@ 4 2 -7.446471369954930
|
||
@@ 4 3 -7.354213764310943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4423 %
|
||
|
||
Double Excitation Contribution : 11.5577 %
|
||
|
||
||T1||/||T2|| : 2.7663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140613 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177118 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158916 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.188088
|
||
|
||
Printed all double excitations greater than 0.067993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3412 %
|
||
|
||
Double Excitation Contribution : 99.6588 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.058415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657783 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266156 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.011683
|
||
|
||
Printed all double excitations greater than 0.199658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.633747 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.294375 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633747 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.294375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.658679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412033 11.211991
|
||
2 0.566421 15.413102
|
||
3 0.658679 17.923559
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.354213590423430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4423 %
|
||
|
||
Double Excitation Contribution : 11.5577 %
|
||
|
||
||T1||/||T2|| : 2.7663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140613 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177118 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158916 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.188088
|
||
|
||
Printed all double excitations greater than 0.067993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3412 %
|
||
|
||
Double Excitation Contribution : 99.6588 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.058415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657783 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266156 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.011683
|
||
|
||
Printed all double excitations greater than 0.199658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.633747 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.294375 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633747 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.294375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412035 11.212030
|
||
2 0.566442 15.413681
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.446449918030009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4424 %
|
||
|
||
Double Excitation Contribution : 11.5576 %
|
||
|
||
||T1||/||T2|| : 2.7663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140614 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177119 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158918 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.188088
|
||
|
||
Printed all double excitations greater than 0.067993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3411 %
|
||
|
||
Double Excitation Contribution : 99.6589 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.058406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657784 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266157 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.011681
|
||
|
||
Printed all double excitations greater than 0.199659
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412037 11.212091
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.600855528480947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4424 %
|
||
|
||
Double Excitation Contribution : 11.5576 %
|
||
|
||
||T1||/||T2|| : 2.7663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140614 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177119 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158918 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.188088
|
||
|
||
Printed all double excitations greater than 0.067993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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= 0.664312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4124428022 11.2231395548
|
||
2 0.5545522436 15.0901341656
|
||
3 0.6635654172 18.0565335171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600449497282002
|
||
@@ 4 2 -7.458340055845313
|
||
@@ 4 3 -7.349326882218203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
|
||
|
||
||T1||/||T2|| : 6.0631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197334
|
||
|
||
|
||
Printed all double excitations greater than 0.032547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.9977 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.664243 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 99.8870 %
|
||
|
||
||T1||/||T2|| : 0.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.033451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631839 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.291880 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631841 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.291882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006690
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
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= 0.663565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412443 11.223140
|
||
2 0.554552 15.090139
|
||
3 0.663566 18.056538
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.349326712225293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
|
||
|
||
||T1||/||T2|| : 6.0631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197334
|
||
|
||
|
||
Printed all double excitations greater than 0.032547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.9977 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.664243 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 99.8870 %
|
||
|
||
||T1||/||T2|| : 0.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.033451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631839 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.291880 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631841 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.291882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006690
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
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= 0.554552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412443 11.223132
|
||
2 0.554579 15.090873
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.458312904920887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
|
||
|
||
||T1||/||T2|| : 6.0631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197334
|
||
|
||
|
||
Printed all double excitations greater than 0.032547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.9977 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.664243 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412442 11.223124
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.600450082199231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
|
||
|
||
||T1||/||T2|| : 6.0631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197334
|
||
|
||
|
||
Printed all double excitations greater than 0.032547
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9805450826
|
||
Total MP2 energy: -8.0042349585
|
||
Total CC2 energy: -8.0044342075
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1269239 | 3.45377 | 27856.571 | 95.50 |
|
||
| ^1A1 | 2 | 0.2421686 | 6.58974 | 53149.870 | 97.20 |
|
||
| ^1A1 | 3 | 0.2729192 | 7.42651 | 59898.846 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1046732 | 2.84830 | 22973.112 | 99.48 |
|
||
| ^3A1 | 2 | 0.2048301 | 5.57371 | 44955.018 | 99.34 |
|
||
| ^3A1 | 3 | 0.2725714 | 7.41705 | 59822.518 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1641571 | 4.46694 | 36028.317 | 94.80 |
|
||
| ^1B1 | 2 | 0.2692858 | 7.32764 | 59101.398 | 95.34 |
|
||
| ^1B1 | 3 | 0.4364339 | 11.87597 | 95786.173 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1504635 | 4.09432 | 33022.929 | 99.31 |
|
||
| ^3B1 | 2 | 0.2629985 | 7.15655 | 57721.503 | 99.07 |
|
||
| ^3B1 | 3 | 0.3938482 | 10.71716 | 86439.693 | 99.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1641571 | 4.46694 | 36028.317 | 94.80 |
|
||
| ^1B2 | 2 | 0.2692858 | 7.32764 | 59101.398 | 95.34 |
|
||
| ^1B2 | 3 | 0.4364339 | 11.87597 | 95786.173 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1504635 | 4.09432 | 33022.929 | 99.31 |
|
||
| ^3B2 | 2 | 0.2629985 | 7.15655 | 57721.503 | 99.07 |
|
||
| ^3B2 | 3 | 0.3938482 | 10.71716 | 86439.693 | 99.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4238013 | 11.53222 | 93013.633 | 94.53 |
|
||
| ^1A2 | 2 | 0.6604019 | 17.97045 | 144941.457 | 0.33 |
|
||
| ^1A2 | 3 | 0.7924750 | 21.56434 | 173928.152 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4241992 | 11.54305 | 93100.954 | 99.24 |
|
||
| ^3A2 | 2 | 0.6595359 | 17.94689 | 144751.400 | 0.00 |
|
||
| ^3A2 | 3 | 0.7924759 | 21.56437 | 173928.356 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8775103308
|
||
2 ^1A1 -7.7622655776
|
||
3 ^1A1 -7.7315149823
|
||
1 ^3A1 -7.8997610077
|
||
2 ^3A1 -7.7996040720
|
||
3 ^3A1 -7.7318627594
|
||
1 ^1B1 -7.8402771129
|
||
2 ^1B1 -7.7351484228
|
||
3 ^1B1 -7.5680002861
|
||
1 ^3B1 -7.8539706696
|
||
2 ^3B1 -7.7414356845
|
||
3 ^3B1 -7.6105859852
|
||
1 ^1B2 -7.8402771129
|
||
2 ^1B2 -7.7351484228
|
||
3 ^1B2 -7.5680002861
|
||
1 ^3B2 -7.8539706696
|
||
2 ^3B2 -7.7414356845
|
||
3 ^3B2 -7.6105859852
|
||
1 ^1A2 -7.5806329099
|
||
2 ^1A2 -7.3440323328
|
||
3 ^1A2 -7.2119592305
|
||
1 ^3A2 -7.5802350454
|
||
2 ^3A2 -7.3448982952
|
||
3 ^3A2 -7.2119583005
|
||
|
||
|
||
Total SCF energy: -7.9805450826
|
||
Total RSTAR energy: -8.0044342075
|
||
Total CCSD energy: -8.0128778228
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1169827 | 3.18326 | 25674.726 | 89.44 |
|
||
| ^1A1 | 2 | 0.2324494 | 6.32527 | 51016.741 | 92.19 |
|
||
| ^1A1 | 3 | 0.2652994 | 7.21916 | 58226.496 | 90.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1017675 | 2.76923 | 22335.382 | 98.65 |
|
||
| ^3A1 | 2 | 0.2021835 | 5.50169 | 44374.142 | 98.39 |
|
||
| ^3A1 | 3 | 0.2646993 | 7.20283 | 58094.783 | 97.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1540897 | 4.19299 | 33818.781 | 88.93 |
|
||
| ^1B1 | 2 | 0.2595654 | 7.06313 | 56968.018 | 89.55 |
|
||
| ^1B1 | 3 | 0.4244247 | 11.54918 | 93150.454 | 89.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1432836 | 3.89894 | 31447.110 | 97.81 |
|
||
| ^3B1 | 2 | 0.2547708 | 6.93267 | 55915.724 | 97.51 |
|
||
| ^3B1 | 3 | 0.3866601 | 10.52156 | 84862.080 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1540897 | 4.19299 | 33818.781 | 88.93 |
|
||
| ^1B2 | 2 | 0.2595654 | 7.06313 | 56968.018 | 89.55 |
|
||
| ^1B2 | 3 | 0.4244247 | 11.54918 | 93150.454 | 89.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1432836 | 3.89894 | 31447.110 | 97.81 |
|
||
| ^3B2 | 2 | 0.2547708 | 6.93267 | 55915.724 | 97.51 |
|
||
| ^3B2 | 3 | 0.3866601 | 10.52156 | 84862.080 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4120809 | 11.21329 | 90441.299 | 88.47 |
|
||
| ^1A2 | 2 | 0.5671856 | 15.43391 | 124482.854 | 0.34 |
|
||
| ^1A2 | 3 | 0.6594328 | 17.94408 | 144728.770 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4124686 | 11.22384 | 90526.401 | 97.36 |
|
||
| ^3A2 | 2 | 0.5553698 | 15.11238 | 121889.590 | 0.00 |
|
||
| ^3A2 | 3 | 0.6643116 | 18.07684 | 145799.533 | 0.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8958951643
|
||
2 ^1A1 -7.7804284454
|
||
3 ^1A1 -7.7475783832
|
||
1 ^3A1 -7.9111103346
|
||
2 ^3A1 -7.8106943546
|
||
3 ^3A1 -7.7481785138
|
||
1 ^1B1 -7.8587881152
|
||
2 ^1B1 -7.7533124337
|
||
3 ^1B1 -7.5884531217
|
||
1 ^3B1 -7.8695942437
|
||
2 ^3B1 -7.7581070374
|
||
3 ^3B1 -7.6262177314
|
||
1 ^1B2 -7.8587881152
|
||
2 ^1B2 -7.7533124337
|
||
3 ^1B2 -7.5884531217
|
||
1 ^3B2 -7.8695942437
|
||
2 ^3B2 -7.7581070374
|
||
3 ^3B2 -7.6262177314
|
||
1 ^1A2 -7.6007969383
|
||
2 ^1A2 -7.4456922009
|
||
3 ^1A2 -7.3534450213
|
||
1 ^3A2 -7.6004091854
|
||
2 ^3A2 -7.4575079841
|
||
3 ^3A2 -7.3485662649
|
||
|
||
|
||
Total SCF energy: -7.9805450826
|
||
Total RSTAR energy: -8.0128778228
|
||
Total CC3 energy: -8.0128922995
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1168929 | 3.18082 | 25655.024 | 89.40 |
|
||
| ^1A1 | 2 | 0.2324309 | 6.32477 | 51012.690 | 92.17 |
|
||
| ^1A1 | 3 | 0.2652487 | 7.21778 | 58215.362 | 90.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1017599 | 2.76903 | 22333.711 | 98.64 |
|
||
| ^3A1 | 2 | 0.2021803 | 5.50160 | 44373.436 | 98.38 |
|
||
| ^3A1 | 3 | 0.2646553 | 7.20164 | 58085.117 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1540350 | 4.19151 | 33806.782 | 88.90 |
|
||
| ^1B1 | 2 | 0.2594956 | 7.06124 | 56952.706 | 89.53 |
|
||
| ^1B1 | 3 | 0.4243914 | 11.54828 | 93143.140 | 89.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1432489 | 3.89800 | 31439.496 | 97.81 |
|
||
| ^3B1 | 2 | 0.2547234 | 6.93138 | 55905.317 | 97.50 |
|
||
| ^3B1 | 3 | 0.3866264 | 10.52064 | 84854.692 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1540350 | 4.19151 | 33806.782 | 88.90 |
|
||
| ^1B2 | 2 | 0.2594956 | 7.06124 | 56952.706 | 89.53 |
|
||
| ^1B2 | 3 | 0.4243914 | 11.54828 | 93143.140 | 89.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1432489 | 3.89800 | 31439.496 | 97.81 |
|
||
| ^3B2 | 2 | 0.2547234 | 6.93138 | 55905.317 | 97.50 |
|
||
| ^3B2 | 3 | 0.3866264 | 10.52064 | 84854.692 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4120368 | 11.21209 | 90431.618 | 88.44 |
|
||
| ^1A2 | 2 | 0.5664424 | 15.41368 | 124319.732 | 0.34 |
|
||
| ^1A2 | 3 | 0.6586787 | 17.92356 | 144563.266 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4124422 | 11.22312 | 90520.603 | 97.35 |
|
||
| ^3A2 | 2 | 0.5545794 | 15.09087 | 121716.107 | 0.00 |
|
||
| ^3A2 | 3 | 0.6635656 | 18.05654 | 145635.811 | 0.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8959994094
|
||
2 ^1A1 -7.7804613786
|
||
3 ^1A1 -7.7476435895
|
||
1 ^3A1 -7.9111324246
|
||
2 ^3A1 -7.8107120489
|
||
3 ^3A1 -7.7482370309
|
||
1 ^1B1 -7.8588572646
|
||
2 ^1B1 -7.7533966749
|
||
3 ^1B1 -7.5885009211
|
||
1 ^3B1 -7.8696434156
|
||
2 ^3B1 -7.7581689315
|
||
3 ^3B1 -7.6262658735
|
||
1 ^1B2 -7.8588572646
|
||
2 ^1B2 -7.7533966749
|
||
3 ^1B2 -7.5885009211
|
||
1 ^3B2 -7.8696434156
|
||
2 ^3B2 -7.7581689315
|
||
3 ^3B2 -7.6262658735
|
||
1 ^1A2 -7.6008555285
|
||
2 ^1A2 -7.4464499180
|
||
3 ^1A2 -7.3542135904
|
||
1 ^3A2 -7.6004500822
|
||
2 ^3A2 -7.4583129049
|
||
3 ^3A2 -7.3493267122
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 173.358 25.524
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:16 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 minutes 53 seconds
|
||
Total wall time used in DALTON: 25.58 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:16 2019
|
||
Host name : nazare064.cluster
|