8604 lines
349 KiB
Plaintext
8604 lines
349 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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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,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
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 Jan 22 14:06:33 2020
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Host name : nazare013.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
|
||
|
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Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
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
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||
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
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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||
Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 2.400
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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||
Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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|
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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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 = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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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 = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
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||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.02875826 Isotope 1
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||
6 : 0.00000000 0.00000000 -1.37124174 Isotope 1
|
||
|
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The following elements were found: X Y
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||
|
||
|
||
SYMGRP: Point group information
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||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
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||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* 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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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
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
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3712417416
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.058820 0.000000 1.000000 0.000000
|
||
IC 11.058820 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 45699.18 MHz ( 1.524361 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 20.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00261562 0.00664824 0.02217613
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.25 seconds
|
||
Total CPU time used in HERMIT: 4.57 seconds
|
||
Total wall time used in HERMIT: 1.16 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.683928 -11.344074 -1.516637 -0.802343 -0.479996
|
||
-0.177921
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.691926 -0.331174
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.691926 -0.331174
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:06:34 2020
|
||
Host name : nazare013.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.16 seconds
|
||
WALL time used in FORMSUP is 0.58 seconds
|
||
@ 1 -112.514157419 2.21D+00 -1.13D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.005248
|
||
@ MULPOP C 0.50; O -0.50;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.717247154 6.05D-01 -2.03D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.008167
|
||
@ MULPOP C 0.23; O -0.23;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.731961336 3.24D-01 -1.47D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.003090
|
||
@ MULPOP C 0.40; O -0.40;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.736486595 6.10D-02 -4.53D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.006470
|
||
@ MULPOP C 0.32; O -0.32;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.736884653 1.62D-02 -3.98D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.006022
|
||
@ MULPOP C 0.32; O -0.32;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.736928427 7.64D-03 -4.38D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.006008
|
||
@ MULPOP C 0.32; O -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.736934569 1.21D-03 -6.14D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.006031
|
||
@ MULPOP C 0.32; O -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.736934806 2.16D-04 -2.37D-07 5 1 1 0
|
||
Virial theorem: -V/T = 2.006033
|
||
@ MULPOP C 0.32; O -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.736934812 1.89D-05 -6.07D-09 5 1 1 0
|
||
Virial theorem: -V/T = 2.006033
|
||
@ MULPOP C 0.32; O -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.736934812 2.60D-06 -5.22D-11 5 1 1 0
|
||
Virial theorem: -V/T = 2.006033
|
||
@ MULPOP C 0.32; O -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.736934812 5.26D-07 -7.39D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -112.736934811791 5.26D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.66561364 -11.42068190 -1.42948368 -0.79431653 -0.56494588
|
||
0.19442868 0.21369090 0.42871714 0.55785643 0.57180848
|
||
0.71763970 0.81595790 0.97150102 1.21631790 1.28559825
|
||
1.58521237 1.71249102 1.87536689 2.02046905 2.08963987
|
||
2.12071307 2.52332108 2.91093741 3.49977729 3.70186056
|
||
|
||
2 B1 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063
|
||
0.97885561 1.57682402 1.83836852 1.85635534 2.03545417
|
||
2.27976870 2.73054275 3.41842054 3.90018254 4.07736582
|
||
4.25143601 4.91873161 5.14433290 6.16815427 6.19983895
|
||
6.42560301
|
||
|
||
3 B2 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063
|
||
0.97885561 1.57682402 1.83836852 1.85635534 2.03545417
|
||
2.27976870 2.73054275 3.41842054 3.90018254 4.07736582
|
||
4.25143601 4.91873161 5.14433290 6.16815427 6.19983895
|
||
6.42560301
|
||
|
||
4 A2 0.55785643 1.28559825 1.71249102 2.08963987 3.70186056
|
||
3.82495931 4.19873948 5.03308703 5.79780999 6.24539938
|
||
7.38593978 9.29073619 10.01976061 11.77832542 12.11723393
|
||
21.57727921
|
||
|
||
E(LUMO) : 0.08170152 au (symmetry 3)
|
||
- E(HOMO) : -0.56494588 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.64664740 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.529 0.922
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.736934811791
|
||
@ Nuclear repulsion: 20.000000000000
|
||
@ Electronic energy: -132.736934811791
|
||
|
||
@ Final gradient norm: 0.000000525908
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:06:35 2020
|
||
Host name : nazare013.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0001 1.0024 -0.0093 -0.0050 0.0009 0.0115 -0.0032
|
||
2 C :s 0.0003 0.0090 0.3773 0.6772 0.5410 -0.1895 0.2757
|
||
3 C :s 0.0005 0.0043 0.0127 0.0218 -0.0366 -1.2541 0.6967
|
||
4 C :s -0.0034 -0.0130 -0.1009 -0.0431 0.1272 0.6533 1.0245
|
||
5 C :s -0.0001 -0.0058 -0.0823 -0.1331 0.2021 6.3991 -1.3481
|
||
6 C :pz 0.0003 0.0171 0.2713 0.1084 -0.7107 0.1769 -0.0554
|
||
7 C :pz -0.0006 -0.0089 -0.0040 -0.0015 0.0025 -0.1244 0.1755
|
||
8 C :pz -0.0008 -0.0110 -0.1066 -0.0495 0.1375 1.2162 -0.1260
|
||
9 C :pz -0.0001 -0.0042 -0.0609 -0.0510 0.1158 1.2030 2.2958
|
||
10 C :dxx -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230
|
||
11 C :dyy -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230
|
||
12 C :dzz 0.0003 -0.0015 0.0073 0.0062 -0.0030 0.0184 -0.0004
|
||
13 C :dxx 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140
|
||
14 C :dyy 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140
|
||
15 C :dzz -0.0016 0.0062 0.0047 -0.0033 -0.0216 -0.2347 0.1052
|
||
16 C :dxx 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744
|
||
17 C :dyy 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744
|
||
18 C :dzz -0.0001 0.0009 0.0031 0.0067 -0.0050 -0.5283 0.9602
|
||
21 C :fzzz -0.0000 0.0004 0.0023 0.0014 -0.0015 -0.0015 0.0119
|
||
22 C :fxxz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734
|
||
23 C :fyyz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734
|
||
24 C :fzzz -0.0002 0.0007 0.0048 0.0010 -0.0042 -0.0305 0.1338
|
||
26 C :g500 -0.0001 -0.0004 -0.0005 0.0001 0.0017 0.0083 -0.0178
|
||
31 O :s 1.0019 -0.0002 -0.0091 0.0002 0.0006 -0.0255 -0.0236
|
||
32 O :s 0.0071 0.0006 0.8282 -0.4430 0.0097 -0.2854 -0.2521
|
||
33 O :s 0.0003 -0.0006 0.0078 -0.0034 0.0002 0.3270 0.3473
|
||
34 O :s -0.0022 -0.0004 -0.0219 -0.0204 0.0073 0.2078 0.1614
|
||
35 O :s -0.0027 0.0013 -0.0612 -0.0814 -0.0243 -4.2521 -4.8514
|
||
36 O :pz -0.0096 -0.0005 -0.1746 -0.6291 0.4920 -0.0210 0.1011
|
||
37 O :pz 0.0069 -0.0002 0.0083 0.0069 -0.0034 -0.0188 -0.0832
|
||
38 O :pz -0.0016 -0.0003 -0.0256 0.0179 -0.0001 0.2381 0.5327
|
||
39 O :pz 0.0021 -0.0002 0.0280 0.0396 0.0166 0.8525 1.2031
|
||
40 O :dxx -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102
|
||
41 O :dyy -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102
|
||
43 O :dxx 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188
|
||
44 O :dyy 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188
|
||
45 O :dzz 0.0016 -0.0002 0.0024 0.0082 -0.0034 0.0337 0.0523
|
||
46 O :dxx 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288
|
||
47 O :dyy 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288
|
||
48 O :dzz 0.0011 0.0001 0.0171 0.0111 -0.0116 0.1759 0.1641
|
||
52 O :fxxz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328
|
||
53 O :fyyz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328
|
||
54 O :fzzz 0.0004 -0.0001 0.0014 -0.0016 0.0018 0.0097 -0.0142
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0047 -0.0000 -0.0022 -0.0043 -0.0597 -0.0010 -0.0120
|
||
2 C :s 0.1148 0.0000 0.2815 -0.0601 -0.9254 0.2053 -0.1098
|
||
3 C :s -0.1209 -0.0000 0.6432 0.1800 3.6574 -0.1556 -0.0007
|
||
4 C :s 4.0844 0.0000 -0.8048 -2.3056 -2.4283 1.1655 6.9678
|
||
5 C :s -0.4525 -0.0000 -2.6784 -4.3269 -6.6643 1.3080 1.1620
|
||
6 C :pz 0.1232 0.0000 0.6036 -0.0524 0.1811 1.1328 -0.6476
|
||
7 C :pz -1.0935 0.0000 -0.6413 0.7780 -0.1937 0.6279 -5.3535
|
||
8 C :pz 7.3197 -0.0000 2.1427 -4.5484 1.2832 -1.7817 26.7473
|
||
9 C :pz -0.1997 0.0000 -1.8357 -2.1330 0.3432 1.5531 0.9858
|
||
10 C :dxx 0.0091 0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317
|
||
11 C :dyy 0.0091 -0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317
|
||
12 C :dzz -0.0154 0.0000 -0.0607 -0.0082 -0.0545 0.1442 0.1246
|
||
13 C :dxx -0.1009 -1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006
|
||
14 C :dyy -0.1009 1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006
|
||
15 C :dzz 0.2735 -0.0000 0.3110 -0.0859 0.8197 -0.8948 -0.5285
|
||
16 C :dxx 0.2291 0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073
|
||
17 C :dyy 0.2291 -0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073
|
||
18 C :dzz 1.3264 0.0000 -0.4912 -0.4866 2.3129 1.5433 3.7792
|
||
19 C :fxxz -0.0220 -0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983
|
||
20 C :fyyz -0.0220 0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983
|
||
21 C :fzzz -0.0070 -0.0000 -0.0170 -0.0016 0.0119 0.0102 -0.0690
|
||
22 C :fxxz -0.5758 0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065
|
||
23 C :fyyz -0.5758 -0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065
|
||
24 C :fzzz -0.4051 0.0000 -0.3743 0.2903 -0.0435 0.4390 -2.0814
|
||
25 C :g500 0.0042 0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192
|
||
26 C :g500 0.0084 0.0000 0.0263 -0.0035 -0.0226 -0.0738 -0.0384
|
||
27 C :g500 -0.0065 0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349
|
||
28 C :g500 0.0042 -0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192
|
||
29 C :g500 -0.0065 -0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349
|
||
30 C :g500 0.0041 0.0000 -0.0333 -0.0046 -0.0127 0.0912 0.1038
|
||
31 O :s 0.0336 0.0000 0.0051 0.1308 -0.0033 -0.0077 0.0150
|
||
32 O :s -0.0179 0.0000 -0.2499 0.1548 0.0220 -0.1818 0.1790
|
||
33 O :s -0.0444 -0.0000 -0.1972 -1.7352 0.1645 0.1872 0.5589
|
||
34 O :s -0.8447 0.0000 0.1842 -2.1913 0.1422 -0.5829 -0.6499
|
||
35 O :s -4.0120 0.0000 3.0538 16.7895 -3.0845 -4.5319 -16.3271
|
||
36 O :pz -0.1886 -0.0000 0.4711 0.0017 -0.1694 0.6439 0.4116
|
||
37 O :pz 0.0467 0.0000 0.2371 -0.0474 0.0136 -0.7821 -0.9091
|
||
38 O :pz 0.2489 -0.0000 -1.2190 -0.0841 -0.0096 3.6951 4.7184
|
||
39 O :pz 3.5967 -0.0000 -0.0594 -3.4721 1.5226 -0.2710 4.8139
|
||
40 O :dxx -0.0075 0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084
|
||
41 O :dyy -0.0075 -0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084
|
||
42 O :dzz -0.0227 -0.0000 0.0022 -0.0478 -0.0065 0.0037 -0.0290
|
||
43 O :dxx -0.0213 -0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368
|
||
44 O :dyy -0.0213 0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368
|
||
45 O :dzz 0.0706 -0.0000 -0.0200 -0.1727 0.0460 0.0113 0.1008
|
||
46 O :dxx -0.0649 0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340
|
||
47 O :dyy -0.0649 -0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340
|
||
48 O :dzz -0.5912 -0.0000 0.0194 -1.4416 0.0002 0.1461 -0.2427
|
||
49 O :fxxz 0.0070 -0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159
|
||
50 O :fyyz 0.0070 0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159
|
||
52 O :fxxz 0.0466 -0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728
|
||
53 O :fyyz 0.0466 0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728
|
||
54 O :fzzz 0.1148 0.0000 0.0824 -0.0437 0.0307 -0.3378 -0.2489
|
||
55 O :g500 -0.0002 0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075
|
||
56 O :g500 -0.0003 -0.0000 -0.0052 -0.0392 0.0049 0.0040 0.0149
|
||
57 O :g500 -0.0080 0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079
|
||
58 O :g500 -0.0002 -0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075
|
||
59 O :g500 -0.0080 -0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079
|
||
60 O :g500 -0.0131 0.0000 0.0016 -0.0130 -0.0051 -0.0026 -0.0222
|
||
|
||
Orbital 15
|
||
10 C :dxx 0.0643
|
||
11 C :dyy -0.0643
|
||
13 C :dxx -0.3688
|
||
14 C :dyy 0.3688
|
||
16 C :dxx 0.2668
|
||
17 C :dyy -0.2668
|
||
22 C :fxxz -0.0803
|
||
23 C :fyyz 0.0803
|
||
25 C :g500 0.0313
|
||
27 C :g500 0.0360
|
||
28 C :g500 -0.0313
|
||
29 C :g500 -0.0360
|
||
40 O :dxx -0.0385
|
||
41 O :dyy 0.0385
|
||
43 O :dxx 0.1161
|
||
44 O :dyy -0.1161
|
||
46 O :dxx -0.5211
|
||
47 O :dyy 0.5211
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044
|
||
2 C :px 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765
|
||
3 C :px 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504
|
||
4 C :px 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524
|
||
5 C :dxz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407
|
||
6 C :dxz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646
|
||
7 C :dxz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148
|
||
8 C :fxxx -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
|
||
9 C :fxyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
|
||
10 C :fxzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006
|
||
11 C :fxxx -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
|
||
12 C :fxyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
|
||
13 C :fxzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973
|
||
14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
|
||
15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
|
||
16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247
|
||
17 O :px -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113
|
||
18 O :px 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090
|
||
19 O :px -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454
|
||
20 O :px -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310
|
||
21 O :dxz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581
|
||
22 O :dxz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326
|
||
23 O :dxz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602
|
||
24 O :fxxx -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
|
||
25 O :fxyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
|
||
26 O :fxzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007
|
||
27 O :fxxx 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
|
||
28 O :fxyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
|
||
29 O :fxzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852
|
||
32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px -0.0959 0.0000 -0.0287 1.0194
|
||
2 C :px 0.0513 -0.0000 0.1540 -2.5336
|
||
3 C :px -0.5373 0.0000 -0.4199 11.6718
|
||
4 C :px -0.1609 -0.0000 0.5546 -1.3095
|
||
5 C :dxz 0.7487 0.0000 0.5870 0.0698
|
||
6 C :dxz -4.5548 -0.0000 -3.5965 -0.3652
|
||
7 C :dxz 0.6897 0.0000 1.0249 0.0247
|
||
8 C :fxxx 0.0080 0.0231 0.0084 -0.0943
|
||
9 C :fxyy 0.0080 -0.0694 0.0084 -0.0943
|
||
10 C :fxzz -0.0070 -0.0000 -0.0338 -0.1042
|
||
11 C :fxxx 0.0717 -0.2140 -0.0877 -1.7007
|
||
12 C :fxyy 0.0717 0.6419 -0.0877 -1.7007
|
||
13 C :fxzz 0.0598 -0.0000 0.6199 -1.6840
|
||
14 C :g500 0.3863 -0.0010 0.2943 0.0320
|
||
15 C :g500 0.3863 0.0031 0.2943 0.0320
|
||
16 C :g500 0.3800 0.0000 0.3347 0.0212
|
||
17 O :px 0.5938 0.0000 -0.3532 0.1090
|
||
18 O :px 2.9028 -0.0000 -2.2336 0.5492
|
||
19 O :px -10.6312 0.0000 7.9824 -1.9019
|
||
20 O :px 1.1203 -0.0000 -1.3515 0.2227
|
||
21 O :dxz -0.0176 0.0000 -0.0209 0.0006
|
||
22 O :dxz 0.0648 -0.0000 0.0665 0.0264
|
||
23 O :dxz -0.6031 -0.0000 -0.0265 -0.1838
|
||
24 O :fxxx 0.0476 0.0011 -0.0375 0.0084
|
||
25 O :fxyy 0.0476 -0.0032 -0.0375 0.0084
|
||
26 O :fxzz 0.0379 -0.0000 -0.0269 0.0012
|
||
27 O :fxxx 1.2264 -0.0102 -0.9281 0.2129
|
||
28 O :fxyy 1.2264 0.0306 -0.9281 0.2129
|
||
29 O :fxzz 1.2544 -0.0000 -1.1076 0.2646
|
||
32 O :g500 -0.0005 0.0000 0.0103 -0.0019
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044
|
||
2 C :py 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765
|
||
3 C :py 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504
|
||
4 C :py 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524
|
||
5 C :dyz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407
|
||
6 C :dyz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646
|
||
7 C :dyz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148
|
||
8 C :fxxy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
|
||
9 C :fyyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
|
||
10 C :fyzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006
|
||
11 C :fxxy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
|
||
12 C :fyyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
|
||
13 C :fyzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973
|
||
14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
|
||
15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
|
||
16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247
|
||
17 O :py -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113
|
||
18 O :py 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090
|
||
19 O :py -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454
|
||
20 O :py -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310
|
||
21 O :dyz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581
|
||
22 O :dyz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326
|
||
23 O :dyz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602
|
||
24 O :fxxy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
|
||
25 O :fyyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
|
||
26 O :fyzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007
|
||
27 O :fxxy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
|
||
28 O :fyyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
|
||
29 O :fyzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852
|
||
32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0959 0.0000 -0.0287 1.0194
|
||
2 C :py 0.0513 -0.0000 0.1540 -2.5336
|
||
3 C :py -0.5373 0.0000 -0.4199 11.6718
|
||
4 C :py -0.1609 -0.0000 0.5546 -1.3095
|
||
5 C :dyz 0.7487 -0.0000 0.5870 0.0698
|
||
6 C :dyz -4.5548 0.0000 -3.5965 -0.3652
|
||
7 C :dyz 0.6897 0.0000 1.0249 0.0247
|
||
8 C :fxxy 0.0080 -0.0694 0.0084 -0.0943
|
||
9 C :fyyy 0.0080 0.0231 0.0084 -0.0943
|
||
10 C :fyzz -0.0070 0.0000 -0.0338 -0.1042
|
||
11 C :fxxy 0.0717 0.6419 -0.0877 -1.7007
|
||
12 C :fyyy 0.0717 -0.2140 -0.0877 -1.7007
|
||
13 C :fyzz 0.0598 -0.0000 0.6199 -1.6840
|
||
14 C :g500 0.3863 0.0031 0.2943 0.0320
|
||
15 C :g500 0.3863 -0.0010 0.2943 0.0320
|
||
16 C :g500 0.3800 -0.0000 0.3347 0.0212
|
||
17 O :py 0.5938 0.0000 -0.3532 0.1090
|
||
18 O :py 2.9028 -0.0000 -2.2336 0.5492
|
||
19 O :py -10.6312 0.0000 7.9824 -1.9019
|
||
20 O :py 1.1203 -0.0000 -1.3515 0.2227
|
||
21 O :dyz -0.0176 0.0000 -0.0209 0.0006
|
||
22 O :dyz 0.0648 -0.0000 0.0665 0.0264
|
||
23 O :dyz -0.6031 -0.0000 -0.0265 -0.1838
|
||
24 O :fxxy 0.0476 -0.0032 -0.0375 0.0084
|
||
25 O :fyyy 0.0476 0.0011 -0.0375 0.0084
|
||
26 O :fyzz 0.0379 -0.0000 -0.0269 0.0012
|
||
27 O :fxxy 1.2264 0.0306 -0.9281 0.2129
|
||
28 O :fyyy 1.2264 -0.0102 -0.9281 0.2129
|
||
29 O :fyzz 1.2544 -0.0000 -1.1076 0.2646
|
||
32 O :g500 -0.0005 0.0000 0.0103 -0.0019
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4053 -0.1287 -1.1569 0.0594 1.5003 -2.2367 0.0781
|
||
2 C :dxy 2.0973 0.7375 6.9680 -0.3534 -6.5966 10.3653 -0.2941
|
||
3 C :dxy -1.2980 -0.5337 -1.1867 0.3025 0.6024 -0.8959 0.2648
|
||
4 C :fxyz 0.0009 -0.0184 0.0040 -0.1128 -0.0552 -0.0657 0.0164
|
||
5 C :fxyz -0.0156 0.1606 0.0099 1.1757 0.3392 0.3325 0.3320
|
||
6 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354
|
||
7 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354
|
||
8 C :g500 -0.1958 -0.0720 -0.5985 0.0387 0.6416 -1.1636 0.0685
|
||
9 O :dxy -0.0080 0.0770 -0.0117 -0.0151 0.0141 -0.0010 0.0252
|
||
10 O :dxy 0.0088 -0.2322 0.0605 0.0423 -0.3737 -0.2040 0.8691
|
||
11 O :dxy -0.0434 1.0421 -0.1009 -0.7323 0.0593 -0.0265 -0.9485
|
||
12 O :fxyz 0.0018 -0.0013 0.0022 -0.0044 -0.0570 -0.0460 -0.0435
|
||
13 O :fxyz 0.0004 0.0013 -0.0354 -0.0003 0.7236 0.6598 0.5472
|
||
14 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398
|
||
15 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398
|
||
16 O :g500 -0.0021 0.0144 -0.0009 -0.0082 0.0019 -0.0050 0.0445
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 0.3198 -0.0431
|
||
2 C :dxy 0.0000 -1.6336 0.2087
|
||
3 C :dxy -0.0000 0.0098 0.0845
|
||
4 C :fxyz 0.0000 -0.2307 -1.1605
|
||
5 C :fxyz -0.0000 -0.3180 0.7358
|
||
6 C :g500 -0.2886 0.2691 -0.0522
|
||
7 C :g500 0.2886 0.2691 -0.0522
|
||
8 C :g500 0.0000 -0.5420 0.2048
|
||
9 O :dxy -0.0000 0.0514 0.0323
|
||
10 O :dxy 0.0000 -0.0121 -0.0707
|
||
11 O :dxy -0.0000 0.3222 -0.3092
|
||
12 O :fxyz 0.0000 0.0517 0.0006
|
||
13 O :fxyz 0.0000 -0.7181 0.1828
|
||
14 O :g500 -0.0041 0.0307 0.0213
|
||
15 O :g500 0.0041 0.0307 0.0213
|
||
16 O :g500 0.0000 -0.0384 -0.0409
|
||
|
||
Total CPU time used in SIRIUS : 2.62 seconds
|
||
Total wall time used in SIRIUS : 0.95 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:06:35 2020
|
||
Host name : nazare013.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 : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.2137226019748795
|
||
Iter. 1: Coupled cluster CC2 energy : -113.2123300375044863
|
||
Iter. 2: Coupled cluster CC2 energy : -113.2244767588285868
|
||
Iter. 3: Coupled cluster CC2 energy : -113.2304980714233267
|
||
Iter. 4: Coupled cluster CC2 energy : -113.2302638005274531
|
||
Iter. 5: Coupled cluster CC2 energy : -113.2301492783200416
|
||
Iter. 6: Coupled cluster CC2 energy : -113.2301803218529557
|
||
Iter. 7: Coupled cluster CC2 energy : -113.2301823065680964
|
||
Iter. 8: Coupled cluster CC2 energy : -113.2301800442632640
|
||
Iter. 9: Coupled cluster CC2 energy : -113.2301799710795507
|
||
Iter. 10: Coupled cluster CC2 energy : -113.2301799677542391
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.230179967754
|
||
Final 2-norm of the CC vector function: 3.10147143D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7369348118
|
||
|
||
Total MP2 energy: -113.2137226020
|
||
|
||
Total CC2 energy: -113.2301799678
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3059907854 8.3264328254
|
||
2 0.4000251193 10.8852372136
|
||
3 0.4875747822 13.2675847284
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.924189182384950
|
||
@@ 1 2 -112.830154848500769
|
||
@@ 1 3 -112.742605185596886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2236 %
|
||
|
||
Double Excitation Contribution : 4.7764 %
|
||
|
||
||T1||/||T2|| : 4.4650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.660121 |
|
||
| 3 3 | 1 1 | 307 | | -0.660121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082635 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.050493 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082635 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.050493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195165
|
||
|
||
Printed all double excitations greater than 0.043710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2158 %
|
||
|
||
Double Excitation Contribution : 7.7842 %
|
||
|
||
||T1||/||T2|| : 3.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.273188 |
|
||
| 2 2 | 1 1 | 276 | | 0.601544 |
|
||
| 3 3 | 1 1 | 307 | | 0.601544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.088959 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.147175 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.088959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
Printed all single excitations greater than 0.192058
|
||
|
||
Printed all double excitations greater than 0.055800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6604 %
|
||
|
||
Double Excitation Contribution : 5.3396 %
|
||
|
||
||T1||/||T2|| : 4.2105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.808301 |
|
||
| 1 1 | 2 5 | 222 | | 0.435471 |
|
||
| 2 2 | 1 1 | 276 | | -0.194881 |
|
||
| 3 3 | 1 1 | 307 | | -0.194881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.050067 |
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.071642 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.071642 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.051295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.194587
|
||
|
||
Printed all double excitations greater than 0.046215
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2417744202 6.5790166410
|
||
2 0.2701765966 7.3518791753
|
||
3 0.4459722532 12.1355223301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.988405547523939
|
||
@@ 1 2 -112.960003371129972
|
||
@@ 1 3 -112.784207714508369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6679 % / 0.5618 %
|
||
|
||
||T1||/||T2|| : 8.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.664418 |
|
||
| 3 3 | 1 1 | 307 | | 0.664418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.055692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2899 % / 1.1319 %
|
||
|
||
||T1||/||T2|| : 8.3265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.667677 |
|
||
| 3 3 | 1 1 | 307 | | 0.667677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.065234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5130 % / 1.0416 %
|
||
|
||
||T1||/||T2|| : 7.9578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.955163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.029958 |
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.038226 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.029958 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.038226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2726281753 7.4185900244
|
||
2 0.4702630947 12.7965097491
|
||
3 0.5119333330 13.9304146145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.957551792459626
|
||
@@ 2 2 -112.759916873074232
|
||
@@ 2 3 -112.718246634741419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2461 %
|
||
|
||
Double Excitation Contribution : 4.7539 %
|
||
|
||
||T1||/||T2|| : 4.4761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.924230 |
|
||
| 2 1 | 2 5 | 126 | | 0.231878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.053547 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.080431 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.097015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.195188
|
||
|
||
Printed all double excitations greater than 0.043607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9038 %
|
||
|
||
Double Excitation Contribution : 9.0962 %
|
||
|
||
||T1||/||T2|| : 3.1613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.890158 |
|
||
| 2 1 | 2 4 | 95 | | 0.196915 |
|
||
| 2 1 | 1 5 | 125 | | 0.193677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.060786 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.143952 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.113871 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.064592 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.190687
|
||
|
||
Printed all double excitations greater than 0.060320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0437 %
|
||
|
||
Double Excitation Contribution : 5.9563 %
|
||
|
||
||T1||/||T2|| : 3.9735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.943146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.125068 |
|
||
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.067319 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.103380 |
|
||
| 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | -0.055406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.193952
|
||
|
||
Printed all double excitations greater than 0.048811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2043349424 5.5602366241
|
||
2 0.4007483292 10.9049167581
|
||
3 0.4980901954 13.5537236796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.025845025393437
|
||
@@ 2 2 -112.829431638526160
|
||
@@ 2 3 -112.732089772305002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 0.6618 %
|
||
|
||
||T1||/||T2|| : 10.3416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.940593 |
|
||
| 2 1 | 2 5 | 126 | | 0.288078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.023497 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.030997 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.023475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6649 % / 1.6895 %
|
||
|
||
||T1||/||T2|| : 6.4400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.931145 |
|
||
| 2 1 | 2 4 | 95 | | 0.285030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.036705 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039971 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035872 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.035086 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.047536 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
|
||
Printed all double excitations greater than 0.030688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5395 % / 1.2709 %
|
||
|
||
||T1||/||T2|| : 7.3644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.927134 |
|
||
| 1 2 | 2 1 | 157 | | 0.206886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.054500 |
|
||
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | 0.028179 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.042413 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.048682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2726281753 7.4185900244
|
||
2 0.4702630947 12.7965097491
|
||
3 0.5119333330 13.9304146145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.957551792459626
|
||
@@ 3 2 -112.759916873074232
|
||
@@ 3 3 -112.718246634741391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2461 %
|
||
|
||
Double Excitation Contribution : 4.7539 %
|
||
|
||
||T1||/||T2|| : 4.4761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.924230 |
|
||
| 3 1 | 2 5 | 126 | | 0.231878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.053547 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.097015 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.080431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.195188
|
||
|
||
Printed all double excitations greater than 0.043607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9038 %
|
||
|
||
Double Excitation Contribution : 9.0962 %
|
||
|
||
||T1||/||T2|| : 3.1613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.890158 |
|
||
| 3 1 | 2 4 | 95 | | 0.196915 |
|
||
| 3 1 | 1 5 | 125 | | 0.193677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.064592 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.113871 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.143952 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.060786 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.190687
|
||
|
||
Printed all double excitations greater than 0.060320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0437 %
|
||
|
||
Double Excitation Contribution : 5.9563 %
|
||
|
||
||T1||/||T2|| : 3.9735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.943146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.103380 |
|
||
| 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | -0.055406 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.125068 |
|
||
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.067319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.193952
|
||
|
||
Printed all double excitations greater than 0.048811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2043349424 5.5602366241
|
||
2 0.4007483292 10.9049167581
|
||
3 0.4980901954 13.5537236796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.025845025393437
|
||
@@ 3 2 -112.829431638526160
|
||
@@ 3 3 -112.732089772304974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 0.6618 %
|
||
|
||
||T1||/||T2|| : 10.3416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.940593 |
|
||
| 3 1 | 2 5 | 126 | | 0.288078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.023475 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.030997 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.023497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6649 % / 1.6895 %
|
||
|
||
||T1||/||T2|| : 6.4400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.931145 |
|
||
| 3 1 | 2 4 | 95 | | 0.285030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039819 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.047536 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035872 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039971 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.035086 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.036705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
|
||
Printed all double excitations greater than 0.030688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5395 % / 1.2709 %
|
||
|
||
||T1||/||T2|| : 7.3644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.927134 |
|
||
| 1 3 | 2 1 | 173 | | 0.206886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.048682 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.054500 |
|
||
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | 0.028179 |
|
||
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.042413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2946970267 8.0191140188
|
||
2 0.3059910498 8.3264400222
|
||
3 0.5880974717 16.0029462542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.935482941065288
|
||
@@ 4 2 -112.924188917907813
|
||
@@ 4 3 -112.642082496097601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7066 %
|
||
|
||
Double Excitation Contribution : 5.2934 %
|
||
|
||
||T1||/||T2|| : 4.2298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.657129 |
|
||
| 3 2 | 1 1 | 81 | | 0.657140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073608 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073607 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073607 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.194635
|
||
|
||
Printed all double excitations greater than 0.046015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8009 %
|
||
|
||
Double Excitation Contribution : 6.1991 %
|
||
|
||
||T1||/||T2|| : 3.8899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.655170 |
|
||
| 3 2 | 1 1 | 81 | | 0.655174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.078661 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.078658 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.085380 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
Printed all single excitations greater than 0.193702
|
||
|
||
Printed all double excitations greater than 0.049796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7867 %
|
||
|
||
Double Excitation Contribution : 7.2133 %
|
||
|
||
||T1||/||T2|| : 3.5865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.648087 |
|
||
| 3 2 | 2 1 | 82 | | 0.648075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.096350 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.089777 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.089775 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.096348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.192652
|
||
|
||
Printed all double excitations greater than 0.053715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2701753004 7.3518439036
|
||
2 0.2935190518 7.9870596913
|
||
3 0.5875899660 15.9891363225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.960004667340115
|
||
@@ 4 2 -112.936660915962051
|
||
@@ 4 3 -112.642590001762429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2900 % / 1.1320 %
|
||
|
||
||T1||/||T2|| : 8.3261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.667684 |
|
||
| 3 2 | 1 1 | 81 | | 0.667673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030919 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030919 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034315 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.4233 %
|
||
|
||
||T1||/||T2|| : 7.4960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.669545 |
|
||
| 3 2 | 1 1 | 81 | | 0.669551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034007 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034006 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.040855 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
|
||
Printed all double excitations greater than 0.026447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6325 % / 1.7285 %
|
||
|
||
||T1||/||T2|| : 6.4308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.665573 |
|
||
| 3 2 | 2 1 | 82 | | 0.665567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.034334 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.047810 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.044421 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.034334 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.044420 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.047809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.197625
|
||
|
||
|
||
Printed all double excitations greater than 0.030731
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.2301799677542391
|
||
Iter. 1: Coupled cluster CCSD energy : -113.1890490111237710
|
||
Iter. 2: Coupled cluster CCSD energy : -113.2030326839159784
|
||
Iter. 3: Coupled cluster CCSD energy : -113.2073740818812269
|
||
Iter. 4: Coupled cluster CCSD energy : -113.2075740699349495
|
||
Iter. 5: Coupled cluster CCSD energy : -113.2075636451600786
|
||
Iter. 6: Coupled cluster CCSD energy : -113.2074814782109087
|
||
Iter. 7: Coupled cluster CCSD energy : -113.2074490468465200
|
||
Iter. 8: Coupled cluster CCSD energy : -113.2074455855288022
|
||
Iter. 9: Coupled cluster CCSD energy : -113.2074430095236721
|
||
Iter. 10: Coupled cluster CCSD energy : -113.2074434019238254
|
||
Iter. 11: Coupled cluster CCSD energy : -113.2074429454756483
|
||
Iter. 12: Coupled cluster CCSD energy : -113.2074429221528362
|
||
Iter. 13: Coupled cluster CCSD energy : -113.2074429095592620
|
||
Iter. 14: Coupled cluster CCSD energy : -113.2074429121518619
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.207442912152
|
||
Final 2-norm of the CC vector function: 9.74750861D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7369348118
|
||
|
||
Total RSTAR energy: -113.2301799678
|
||
|
||
Total CCSD energy: -113.2074429122
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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 0.2819332569 7.6717941754
|
||
2 0.4206006703 11.4451264383
|
||
3 0.4971312006 13.5276281029
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.925509655238272
|
||
@@ 1 2 -112.786842241859347
|
||
@@ 1 3 -112.710311711528860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3039 %
|
||
|
||
Double Excitation Contribution : 6.6961 %
|
||
|
||
||T1||/||T2|| : 3.7328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.651942 |
|
||
| 3 3 | 1 1 | 307 | | -0.651942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.100928 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063695 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.100928 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.063695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
Printed all single excitations greater than 0.193188
|
||
|
||
Printed all double excitations greater than 0.051754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5493 %
|
||
|
||
Double Excitation Contribution : 7.4507 %
|
||
|
||
||T1||/||T2|| : 3.5244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.332422 |
|
||
| 1 1 | 5 5 | 225 | | 0.214977 |
|
||
| 2 2 | 1 1 | 276 | | 0.583432 |
|
||
| 3 3 | 1 1 | 307 | | 0.583432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090470 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.096870 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.192405
|
||
|
||
Printed all double excitations greater than 0.054592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2514 %
|
||
|
||
Double Excitation Contribution : 6.7486 %
|
||
|
||
||T1||/||T2|| : 3.7172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.761773 |
|
||
| 1 1 | 2 5 | 222 | | 0.432319 |
|
||
| 2 2 | 1 1 | 276 | | -0.258346 |
|
||
| 3 3 | 1 1 | 307 | | -0.258346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.053121 |
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.059433 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.059433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.193134
|
||
|
||
Printed all double excitations greater than 0.051956
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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 0.2215859013 6.0296590947
|
||
2 0.2517972278 6.8517511098
|
||
3 0.4514009227 12.2832439397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.985857010891721
|
||
@@ 1 2 -112.955645684310667
|
||
@@ 1 3 -112.756041989473573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5668 % / 0.6399 %
|
||
|
||
||T1||/||T2|| : 9.0485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.663847 |
|
||
| 3 3 | 1 1 | 307 | | 0.663847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.050108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 1.2926 %
|
||
|
||
||T1||/||T2|| : 8.1320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.666758 |
|
||
| 3 3 | 1 1 | 307 | | 0.666758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.068127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3340 % / 1.4047 %
|
||
|
||
||T1||/||T2|| : 7.5176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.946136 |
|
||
| 1 1 | 5 5 | 225 | | 0.216604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.033118 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026542 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.033118 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.2699289313 7.3451398603
|
||
2 0.4617033445 12.5635870993
|
||
3 0.5082033820 13.8289174836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.937513980803502
|
||
@@ 2 2 -112.745739567610158
|
||
@@ 2 3 -112.699239530179668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7463 %
|
||
|
||
Double Excitation Contribution : 5.2537 %
|
||
|
||
||T1||/||T2|| : 4.2467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.922559 |
|
||
| 2 1 | 2 5 | 126 | | 0.238438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.052664 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066576 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.098565 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.047825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.194675
|
||
|
||
Printed all double excitations greater than 0.045842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1888 %
|
||
|
||
Double Excitation Contribution : 18.8112 %
|
||
|
||
||T1||/||T2|| : 2.0775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.843472 |
|
||
| 2 1 | 2 4 | 95 | | 0.183625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.285845 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.143026 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.148898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
Printed all single excitations greater than 0.180210
|
||
|
||
Printed all double excitations greater than 0.086744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5944 %
|
||
|
||
Double Excitation Contribution : 6.4056 %
|
||
|
||
||T1||/||T2|| : 3.8225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.934468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.124509 |
|
||
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.072398 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.076662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.193488
|
||
|
||
Printed all double excitations greater than 0.050618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.1982541485 5.3947698060
|
||
2 0.4001636660 10.8890072615
|
||
3 0.4915319782 13.3752655104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.009188763652944
|
||
@@ 2 2 -112.807279246184152
|
||
@@ 2 3 -112.715910933946375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 0.8878 %
|
||
|
||
||T1||/||T2|| : 9.5658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.936727 |
|
||
| 2 1 | 2 5 | 126 | | 0.295447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031249 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 2.1535 %
|
||
|
||
||T1||/||T2|| : 6.2088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.926988 |
|
||
| 2 1 | 2 4 | 95 | | 0.281193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.068843 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039090 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.049364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
|
||
Printed all double excitations greater than 0.031803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 1.3819 %
|
||
|
||
||T1||/||T2|| : 7.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.914040 |
|
||
| 1 2 | 2 1 | 157 | | 0.287563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.055196 |
|
||
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | 0.029557 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.037665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.2699289313 7.3451398603
|
||
2 0.4617033445 12.5635870993
|
||
3 0.5082033820 13.8289174836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.937513980803502
|
||
@@ 3 2 -112.745739567610158
|
||
@@ 3 3 -112.699239530179682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7463 %
|
||
|
||
Double Excitation Contribution : 5.2537 %
|
||
|
||
||T1||/||T2|| : 4.2467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.922559 |
|
||
| 3 1 | 2 5 | 126 | | 0.238438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.052664 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.098565 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066576 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.047825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.194675
|
||
|
||
Printed all double excitations greater than 0.045842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1888 %
|
||
|
||
Double Excitation Contribution : 18.8112 %
|
||
|
||
||T1||/||T2|| : 2.0775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.843472 |
|
||
| 3 1 | 2 4 | 95 | | 0.183625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.143026 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.285845 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.148898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
Printed all single excitations greater than 0.180210
|
||
|
||
Printed all double excitations greater than 0.086744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5944 %
|
||
|
||
Double Excitation Contribution : 6.4056 %
|
||
|
||
||T1||/||T2|| : 3.8225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.934468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.076662 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.124509 |
|
||
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.072398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.193488
|
||
|
||
Printed all double excitations greater than 0.050618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.1982541485 5.3947698060
|
||
2 0.4001636660 10.8890072615
|
||
3 0.4915319782 13.3752655104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.009188763652944
|
||
@@ 3 2 -112.807279246184152
|
||
@@ 3 3 -112.715910933946390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 0.8878 %
|
||
|
||
||T1||/||T2|| : 9.5658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.936727 |
|
||
| 3 1 | 2 5 | 126 | | 0.295447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.031249 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 2.1535 %
|
||
|
||
||T1||/||T2|| : 6.2088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.926988 |
|
||
| 3 1 | 2 4 | 95 | | 0.281193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039090 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.068843 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.049364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
|
||
Printed all double excitations greater than 0.031803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 1.3819 %
|
||
|
||
||T1||/||T2|| : 7.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.914040 |
|
||
| 1 3 | 2 1 | 173 | | 0.287563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.037665 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.055196 |
|
||
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | 0.029557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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 0.2772394480 7.5440691382
|
||
2 0.2819327822 7.6717812587
|
||
3 0.5877576479 15.9936991782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.930203464134337
|
||
@@ 4 2 -112.925510129919218
|
||
@@ 4 3 -112.619685264295228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6710 %
|
||
|
||
Double Excitation Contribution : 6.3290 %
|
||
|
||
||T1||/||T2|| : 3.8471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.652627 |
|
||
| 3 2 | 1 1 | 81 | | 0.652626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.083393 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.083393 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.083393 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.083393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.193568
|
||
|
||
Printed all double excitations greater than 0.050315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1975 %
|
||
|
||
Double Excitation Contribution : 8.8025 %
|
||
|
||
||T1||/||T2|| : 3.2188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.644544 |
|
||
| 3 2 | 1 1 | 81 | | 0.644544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.094243 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.094243 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.105329 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
Printed all single excitations greater than 0.190995
|
||
|
||
Printed all double excitations greater than 0.059338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6204 %
|
||
|
||
Double Excitation Contribution : 7.3796 %
|
||
|
||
||T1||/||T2|| : 3.5427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.645902 |
|
||
| 3 2 | 2 1 | 82 | | 0.645892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.090131 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.069537 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.069538 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.090132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9275
|
||
|
||
Printed all single excitations greater than 0.192479
|
||
|
||
Printed all double excitations greater than 0.054331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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 0.2517977466 6.8517652251
|
||
2 0.2710684117 7.3761466985
|
||
3 0.5860777469 15.9479867476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.955645165584073
|
||
@@ 4 2 -112.936374500432450
|
||
@@ 4 3 -112.621365165259746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 1.2926 %
|
||
|
||
||T1||/||T2|| : 8.1320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.666757 |
|
||
| 3 2 | 1 1 | 81 | | 0.666757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029590 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029590 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038538 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 1.9611 %
|
||
|
||
||T1||/||T2|| : 6.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.667156 |
|
||
| 3 2 | 1 1 | 81 | | 0.667156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034752 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034752 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.049727 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.197820
|
||
|
||
|
||
Printed all double excitations greater than 0.029451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3154 % / 1.8762 %
|
||
|
||
||T1||/||T2|| : 6.6805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.665200 |
|
||
| 3 2 | 2 1 | 82 | | 0.665194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.044996 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.037188 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.037188 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.044997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029608
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.2074429121518619
|
||
Iter. 1: Coupled cluster CC3 energy : -113.2380757358595247
|
||
Iter. 2: Coupled cluster CC3 energy : -113.2349778074918163
|
||
Iter. 3: Coupled cluster CC3 energy : -113.2359357683939436
|
||
Iter. 4: Coupled cluster CC3 energy : -113.2364142304672470
|
||
Iter. 5: Coupled cluster CC3 energy : -113.2363882729349882
|
||
Iter. 6: Coupled cluster CC3 energy : -113.2364034697366577
|
||
Iter. 7: Coupled cluster CC3 energy : -113.2364082042489031
|
||
Iter. 8: Coupled cluster CC3 energy : -113.2364077601516499
|
||
Iter. 9: Coupled cluster CC3 energy : -113.2364077534421085
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.236407753442
|
||
Final 2-norm of the CC vector function: 3.85835528D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7369348118
|
||
|
||
Total RSTAR energy: -113.2074429122
|
||
|
||
Total CC3 energy: -113.2364077534
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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= 0.497131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2837620453 7.7215580381
|
||
2 0.4136084053 11.2548572279
|
||
3 0.4828331010 13.1385570201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.952645708170550
|
||
@@ 1 2 -112.822799348184688
|
||
@@ 1 3 -112.753574652459434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0550 %
|
||
|
||
Double Excitation Contribution : 8.9450 %
|
||
|
||
||T1||/||T2|| : 3.1905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.644676 |
|
||
| 3 3 | 1 1 | 307 | | -0.644676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122501 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.080654 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122501 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.080654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.190845
|
||
|
||
Printed all double excitations greater than 0.059816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8009 %
|
||
|
||
Double Excitation Contribution : 12.1991 %
|
||
|
||
||T1||/||T2|| : 2.6828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.385657 |
|
||
| 1 1 | 5 5 | 225 | | 0.204628 |
|
||
| 2 2 | 1 1 | 276 | | 0.548743 |
|
||
| 3 3 | 1 1 | 307 | | 0.548743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120441 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.140221 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120441 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.076479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9205
|
||
|
||
Printed all single excitations greater than 0.187404
|
||
|
||
Printed all double excitations greater than 0.069854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3619 %
|
||
|
||
Double Excitation Contribution : 9.6381 %
|
||
|
||
||T1||/||T2|| : 3.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.699937 |
|
||
| 1 1 | 2 5 | 222 | | 0.523174 |
|
||
| 2 2 | 1 1 | 276 | | -0.235350 |
|
||
| 3 3 | 1 1 | 307 | | -0.235350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065889 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065889 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
Printed all single excitations greater than 0.190118
|
||
|
||
Printed all double excitations greater than 0.062091
|
||
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= 0.482833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283814 7.722968
|
||
2 0.413595 11.254504
|
||
3 0.482936 13.141353
|
||
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= 0.482936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283814 7.722964
|
||
2 0.413596 11.254508
|
||
3 0.482935 13.141337
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.753472477215496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0755 %
|
||
|
||
Double Excitation Contribution : 8.9245 %
|
||
|
||
||T1||/||T2|| : 3.1945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.644749 |
|
||
| 3 3 | 1 1 | 307 | | -0.644749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122293 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.080495 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122293 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.080495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.190867
|
||
|
||
Printed all double excitations greater than 0.059748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8612 %
|
||
|
||
Double Excitation Contribution : 12.1388 %
|
||
|
||
||T1||/||T2|| : 2.6904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.384664 |
|
||
| 1 1 | 5 5 | 225 | | 0.204612 |
|
||
| 2 2 | 1 1 | 276 | | 0.549377 |
|
||
| 3 3 | 1 1 | 307 | | 0.549377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120103 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.139527 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120103 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.076390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
Printed all single excitations greater than 0.187469
|
||
|
||
Printed all double excitations greater than 0.069681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3928 %
|
||
|
||
Double Excitation Contribution : 9.6072 %
|
||
|
||
||T1||/||T2|| : 3.0674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.700443 |
|
||
| 1 1 | 2 5 | 222 | | 0.523118 |
|
||
| 2 2 | 1 1 | 276 | | -0.235047 |
|
||
| 3 3 | 1 1 | 307 | | -0.235047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065827 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065827 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.062170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.190150
|
||
|
||
Printed all double excitations greater than 0.061991
|
||
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= 0.413596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.284065 7.729804
|
||
2 0.413557 11.253452
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.822850988124131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1785 %
|
||
|
||
Double Excitation Contribution : 8.8215 %
|
||
|
||
||T1||/||T2|| : 3.2150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.645115 |
|
||
| 3 3 | 1 1 | 307 | | -0.645115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.121212 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.079722 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.121212 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.079722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.190975
|
||
|
||
Printed all double excitations greater than 0.059402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1373 %
|
||
|
||
Double Excitation Contribution : 11.8627 %
|
||
|
||
||T1||/||T2|| : 2.7258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.379532 |
|
||
| 1 1 | 5 5 | 225 | | 0.204777 |
|
||
| 2 2 | 1 1 | 276 | | 0.552410 |
|
||
| 3 3 | 1 1 | 307 | | 0.552410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.118615 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.136557 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.118615 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.075947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9213
|
||
|
||
Printed all single excitations greater than 0.187763
|
||
|
||
Printed all double excitations greater than 0.068885
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.284065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.284505 7.741773
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.284505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.284504 7.741756
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.951903428452567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3471 %
|
||
|
||
Double Excitation Contribution : 8.6529 %
|
||
|
||
||T1||/||T2|| : 3.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.645713 |
|
||
| 3 3 | 1 1 | 307 | | -0.645713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.119461 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078452 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.119461 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.191151
|
||
|
||
Printed all double excitations greater than 0.058832
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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= 0.451401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2295898102 6.2474565359
|
||
2 0.2574045944 7.0043353168
|
||
3 0.4380363436 11.9195752426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -113.006817943248237
|
||
@@ 1 2 -112.979003159000058
|
||
@@ 1 3 -112.798371409881170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9267 % / 0.7600 %
|
||
|
||
||T1||/||T2|| : 7.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.663119 |
|
||
| 3 3 | 1 1 | 307 | | 0.663119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2295 % / 1.8990 %
|
||
|
||
||T1||/||T2|| : 6.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.665317 |
|
||
| 3 3 | 1 1 | 307 | | 0.665317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.090170 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.030238 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.030238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4286 % / 1.9262 %
|
||
|
||
||T1||/||T2|| : 6.4395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.943613 |
|
||
| 1 1 | 5 5 | 225 | | 0.209752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039093 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032106 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032785 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039093 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032106 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032785 |
|
||
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032684 |
|
||
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.197631
|
||
|
||
|
||
Printed all double excitations greater than 0.030690
|
||
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= 0.438036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229575 6.247057
|
||
2 0.257413 7.004577
|
||
3 0.438151 11.922693
|
||
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= 0.438151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229576 6.247070
|
||
2 0.257414 7.004588
|
||
3 0.438150 11.922675
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.798257484551328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9223 % / 0.7595 %
|
||
|
||
||T1||/||T2|| : 7.6459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.663130 |
|
||
| 3 3 | 1 1 | 307 | | 0.663130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.068975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2293 % / 1.8931 %
|
||
|
||
||T1||/||T2|| : 6.7909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.665332 |
|
||
| 3 3 | 1 1 | 307 | | 0.665332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089945 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.030160 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.030160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4279 % / 1.9241 %
|
||
|
||
||T1||/||T2|| : 6.4433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.943634 |
|
||
| 1 1 | 5 5 | 225 | | 0.209762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039050 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032106 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032763 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039050 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032106 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032763 |
|
||
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032662 |
|
||
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030673
|
||
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= 0.257414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229450 6.243650
|
||
2 0.257578 7.009057
|
||
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= 0.257578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229450 6.243665
|
||
2 0.257579 7.009068
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.978829229965427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8700 % / 0.7534 %
|
||
|
||
||T1||/||T2|| : 7.7846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.663305 |
|
||
| 3 3 | 1 1 | 307 | | 0.663305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.066223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2275 % / 1.8195 %
|
||
|
||
||T1||/||T2|| : 6.9175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.665581 |
|
||
| 3 3 | 1 1 | 307 | | 0.665581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.087148 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.029139 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.029139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
|
||
Printed all single excitations greater than 0.197942
|
||
|
||
|
||
Printed all double excitations greater than 0.028615
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229437 6.243287
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -113.006971181833975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8634 % / 0.7524 %
|
||
|
||
||T1||/||T2|| : 7.8032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.663327 |
|
||
| 3 3 | 1 1 | 307 | | 0.663327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.065876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025423
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.508203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2660175063 7.2387045711
|
||
2 0.4355537422 11.8520202240
|
||
3 0.5083172953 13.8320172235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.970390247119525
|
||
@@ 2 2 -112.800854011210347
|
||
@@ 2 3 -112.728090458123290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8123 %
|
||
|
||
Double Excitation Contribution : 7.1877 %
|
||
|
||
||T1||/||T2|| : 3.5934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.919045 |
|
||
| 2 1 | 2 5 | 126 | | 0.221695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088506 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.124700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.192678
|
||
|
||
Printed all double excitations greater than 0.053620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9410 %
|
||
|
||
Double Excitation Contribution : 38.0590 %
|
||
|
||
||T1||/||T2|| : 1.2757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.737559 |
|
||
| 2 1 | 2 4 | 95 | | 0.165458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.418591 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.214778 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.241163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
Printed all single excitations greater than 0.157405
|
||
|
||
Printed all double excitations greater than 0.123384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1928 %
|
||
|
||
Double Excitation Contribution : 8.8072 %
|
||
|
||
||T1||/||T2|| : 3.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.916176 |
|
||
| 1 2 | 2 1 | 157 | | 0.192821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.153351 |
|
||
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.079908 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.097193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.190990
|
||
|
||
Printed all double excitations greater than 0.059354
|
||
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= 0.508317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266017 7.238688
|
||
2 0.435552 11.851968
|
||
3 0.508317 13.832018
|
||
|
||
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 -112.728090447317740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8123 %
|
||
|
||
Double Excitation Contribution : 7.1877 %
|
||
|
||
||T1||/||T2|| : 3.5934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.919045 |
|
||
| 2 1 | 2 5 | 126 | | 0.221695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088506 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.124700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.192678
|
||
|
||
Printed all double excitations greater than 0.053620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9410 %
|
||
|
||
Double Excitation Contribution : 38.0590 %
|
||
|
||
||T1||/||T2|| : 1.2757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.737559 |
|
||
| 2 1 | 2 4 | 95 | | 0.165459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.418591 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.214778 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.241163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
Printed all single excitations greater than 0.157405
|
||
|
||
Printed all double excitations greater than 0.123384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1929 %
|
||
|
||
Double Excitation Contribution : 8.8071 %
|
||
|
||
||T1||/||T2|| : 3.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.916176 |
|
||
| 1 2 | 2 1 | 157 | | 0.192821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.153351 |
|
||
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.079908 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.097193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.190990
|
||
|
||
Printed all double excitations greater than 0.059354
|
||
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= 0.435552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266432 7.249991
|
||
2 0.436712 11.883530
|
||
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= 0.436712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266426 7.249829
|
||
2 0.436692 11.882992
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.799715819503703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8861 %
|
||
|
||
Double Excitation Contribution : 7.1139 %
|
||
|
||
||T1||/||T2|| : 3.6134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.919168 |
|
||
| 2 1 | 2 5 | 126 | | 0.222234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058352 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.087475 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.123646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.192755
|
||
|
||
Printed all double excitations greater than 0.053344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.5771 %
|
||
|
||
Double Excitation Contribution : 37.4229 %
|
||
|
||
||T1||/||T2|| : 1.2931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.741315 |
|
||
| 2 1 | 2 4 | 95 | | 0.165824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.415103 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.211932 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.239481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9228
|
||
|
||
Printed all single excitations greater than 0.158211
|
||
|
||
Printed all double excitations greater than 0.122348
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267314 7.273983
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267310 7.273880
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.969097560924155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0376 %
|
||
|
||
Double Excitation Contribution : 6.9624 %
|
||
|
||
||T1||/||T2|| : 3.6555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.919427 |
|
||
| 2 1 | 2 5 | 126 | | 0.223344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058088 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.085417 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.121478 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.192912
|
||
|
||
Printed all double excitations greater than 0.052773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.491532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1950654516 5.3080009495
|
||
2 0.3921140608 10.6699663625
|
||
3 0.4674160308 12.7190372001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.041342301846583
|
||
@@ 2 2 -112.844293692643689
|
||
@@ 2 3 -112.768991722639001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2740 % / 1.2666 %
|
||
|
||
||T1||/||T2|| : 7.9945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.937764 |
|
||
| 2 1 | 2 5 | 126 | | 0.282912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025608 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040383 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030327 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9824 % / 5.3115 %
|
||
|
||
||T1||/||T2|| : 3.8585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.905999 |
|
||
| 2 1 | 2 4 | 95 | | 0.273001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.067786 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.122751 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.062951 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.106713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.193604
|
||
|
||
|
||
Printed all double excitations greater than 0.050175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0674 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3975 % / 65.5351 %
|
||
|
||
||T1||/||T2|| : 0.5321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | -0.135069 |
|
||
| 1 2 | 4 1 | 159 | | -0.096353 |
|
||
| 2 1 | 1 4 | 94 | | -0.327161 |
|
||
| 2 1 | 1 5 | 125 | | -0.157883 |
|
||
| 2 1 | 2 5 | 126 | | 0.150654 |
|
||
| 4 3 | 1 1 | 211 | | 0.096353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.435903 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.303982 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.552924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8830
|
||
|
||
|
||
Printed all single excitations greater than 0.093952
|
||
|
||
|
||
Printed all double excitations greater than 0.176559
|
||
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= 0.467416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195223 5.312290
|
||
2 0.392290 10.674763
|
||
3 0.468104 12.737761
|
||
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= 0.468104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195220 5.312203
|
||
2 0.392294 10.674863
|
||
3 0.468087 12.737286
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.768321077524945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2731 % / 1.2627 %
|
||
|
||
||T1||/||T2|| : 8.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.937770 |
|
||
| 2 1 | 2 5 | 126 | | 0.283044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025518 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040279 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030275 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9660 % / 5.2514 %
|
||
|
||
||T1||/||T2|| : 3.8838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.906505 |
|
||
| 2 1 | 2 4 | 95 | | 0.273125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.067060 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.121925 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.062470 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.105982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.193683
|
||
|
||
|
||
Printed all double excitations greater than 0.049870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0552 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3974 % / 65.5475 %
|
||
|
||
||T1||/||T2|| : 0.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | -0.137018 |
|
||
| 1 2 | 4 1 | 159 | | -0.096607 |
|
||
| 2 1 | 1 4 | 94 | | -0.324651 |
|
||
| 2 1 | 1 5 | 125 | | -0.158178 |
|
||
| 2 1 | 2 5 | 126 | | 0.152196 |
|
||
| 4 3 | 1 1 | 211 | | 0.096607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.435612 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.303965 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.553016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8826
|
||
|
||
|
||
Printed all single excitations greater than 0.093926
|
||
|
||
|
||
Printed all double excitations greater than 0.176573
|
||
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= 0.392294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195691 5.325011
|
||
2 0.392811 10.688932
|
||
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= 0.392811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195688 5.324952
|
||
2 0.392814 10.689016
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.843593648738164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2706 % / 1.2506 %
|
||
|
||
||T1||/||T2|| : 8.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.937784 |
|
||
| 2 1 | 2 5 | 126 | | 0.283465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025238 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039958 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030081 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198473
|
||
|
||
|
||
Printed all double excitations greater than 0.024668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9199 % / 5.0734 %
|
||
|
||
||T1||/||T2|| : 3.9605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.907998 |
|
||
| 2 1 | 2 4 | 95 | | 0.273450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.064967 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.119450 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.061089 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.103697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.193914
|
||
|
||
|
||
Printed all double excitations greater than 0.048963
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196779 5.354619
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196775 5.354518
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -113.039632832773691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2650 % / 1.2225 %
|
||
|
||
||T1||/||T2|| : 8.1381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.937800 |
|
||
| 2 1 | 2 5 | 126 | | 0.284434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024619 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039233 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.029623 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024392
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.508203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2660175063 7.2387045711
|
||
2 0.4355537422 11.8520202240
|
||
3 0.5083172953 13.8320172235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.970390247119539
|
||
@@ 3 2 -112.800854011210362
|
||
@@ 3 3 -112.728090458123276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8123 %
|
||
|
||
Double Excitation Contribution : 7.1877 %
|
||
|
||
||T1||/||T2|| : 3.5934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.919045 |
|
||
| 3 1 | 2 5 | 126 | | 0.221695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.124700 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.192678
|
||
|
||
Printed all double excitations greater than 0.053620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9410 %
|
||
|
||
Double Excitation Contribution : 38.0590 %
|
||
|
||
||T1||/||T2|| : 1.2757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.737559 |
|
||
| 3 1 | 2 4 | 95 | | 0.165458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.214778 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.418591 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.241163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
Printed all single excitations greater than 0.157405
|
||
|
||
Printed all double excitations greater than 0.123384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1928 %
|
||
|
||
Double Excitation Contribution : 8.8072 %
|
||
|
||
||T1||/||T2|| : 3.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.916176 |
|
||
| 1 3 | 2 1 | 173 | | 0.192821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.097193 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.153351 |
|
||
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.079908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.190990
|
||
|
||
Printed all double excitations greater than 0.059354
|
||
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= 0.508317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266017 7.238688
|
||
2 0.435552 11.851968
|
||
3 0.508317 13.832018
|
||
|
||
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 -112.728090447317726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8123 %
|
||
|
||
Double Excitation Contribution : 7.1877 %
|
||
|
||
||T1||/||T2|| : 3.5934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.919045 |
|
||
| 3 1 | 2 5 | 126 | | 0.221695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.124700 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.192678
|
||
|
||
Printed all double excitations greater than 0.053620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9410 %
|
||
|
||
Double Excitation Contribution : 38.0590 %
|
||
|
||
||T1||/||T2|| : 1.2757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.737559 |
|
||
| 3 1 | 2 4 | 95 | | 0.165459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.214778 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.418591 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.241163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
Printed all single excitations greater than 0.157405
|
||
|
||
Printed all double excitations greater than 0.123384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1929 %
|
||
|
||
Double Excitation Contribution : 8.8071 %
|
||
|
||
||T1||/||T2|| : 3.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.916176 |
|
||
| 1 3 | 2 1 | 173 | | 0.192821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.097193 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.153351 |
|
||
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.079908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.190990
|
||
|
||
Printed all double excitations greater than 0.059354
|
||
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= 0.435552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266432 7.249991
|
||
2 0.436712 11.883530
|
||
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= 0.436712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266426 7.249829
|
||
2 0.436692 11.882992
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.799715819503717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8861 %
|
||
|
||
Double Excitation Contribution : 7.1139 %
|
||
|
||
||T1||/||T2|| : 3.6134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.919168 |
|
||
| 3 1 | 2 5 | 126 | | 0.222234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058352 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.123646 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.087475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.192755
|
||
|
||
Printed all double excitations greater than 0.053344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.5771 %
|
||
|
||
Double Excitation Contribution : 37.4229 %
|
||
|
||
||T1||/||T2|| : 1.2931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.741315 |
|
||
| 3 1 | 2 4 | 95 | | 0.165824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.211932 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.415103 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.239481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9228
|
||
|
||
Printed all single excitations greater than 0.158211
|
||
|
||
Printed all double excitations greater than 0.122348
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267314 7.273983
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267310 7.273880
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.969097560924169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0376 %
|
||
|
||
Double Excitation Contribution : 6.9624 %
|
||
|
||
||T1||/||T2|| : 3.6555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.919427 |
|
||
| 3 1 | 2 5 | 126 | | 0.223344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058088 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.121478 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.085417 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.192912
|
||
|
||
Printed all double excitations greater than 0.052773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.491532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1950654516 5.3080009495
|
||
2 0.3921140608 10.6699663625
|
||
3 0.4674160308 12.7190372001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.041342301846598
|
||
@@ 3 2 -112.844293692643703
|
||
@@ 3 3 -112.768991722639001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2740 % / 1.2666 %
|
||
|
||
||T1||/||T2|| : 7.9945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.937764 |
|
||
| 3 1 | 2 5 | 126 | | 0.282912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030327 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040383 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036715 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9824 % / 5.3115 %
|
||
|
||
||T1||/||T2|| : 3.8585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.905999 |
|
||
| 3 1 | 2 4 | 95 | | 0.273001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062951 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.122751 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.067786 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.106713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.193604
|
||
|
||
|
||
Printed all double excitations greater than 0.050175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0674 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3975 % / 65.5351 %
|
||
|
||
||T1||/||T2|| : 0.5321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | -0.135069 |
|
||
| 1 3 | 4 1 | 175 | | 0.096353 |
|
||
| 3 1 | 1 4 | 94 | | -0.327161 |
|
||
| 3 1 | 1 5 | 125 | | -0.157883 |
|
||
| 3 1 | 2 5 | 126 | | 0.150654 |
|
||
| 4 2 | 1 1 | 156 | | 0.096353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.435903 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.303982 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.552924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8830
|
||
|
||
|
||
Printed all single excitations greater than 0.093952
|
||
|
||
|
||
Printed all double excitations greater than 0.176559
|
||
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= 0.467416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195223 5.312290
|
||
2 0.392290 10.674763
|
||
3 0.468104 12.737761
|
||
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= 0.468104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195220 5.312203
|
||
2 0.392294 10.674863
|
||
3 0.468087 12.737286
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.768321077524945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2731 % / 1.2627 %
|
||
|
||
||T1||/||T2|| : 8.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.937770 |
|
||
| 3 1 | 2 5 | 126 | | 0.283044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030275 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040279 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036603 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9660 % / 5.2514 %
|
||
|
||
||T1||/||T2|| : 3.8838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.906505 |
|
||
| 3 1 | 2 4 | 95 | | 0.273125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062470 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.121925 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.067060 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.105982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.193683
|
||
|
||
|
||
Printed all double excitations greater than 0.049870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0552 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3974 % / 65.5475 %
|
||
|
||
||T1||/||T2|| : 0.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | -0.137018 |
|
||
| 1 3 | 4 1 | 175 | | 0.096607 |
|
||
| 3 1 | 1 4 | 94 | | -0.324651 |
|
||
| 3 1 | 1 5 | 125 | | -0.158178 |
|
||
| 3 1 | 2 5 | 126 | | 0.152196 |
|
||
| 4 2 | 1 1 | 156 | | 0.096607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.435612 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.303965 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.553016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8826
|
||
|
||
|
||
Printed all single excitations greater than 0.093926
|
||
|
||
|
||
Printed all double excitations greater than 0.176573
|
||
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= 0.392294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195691 5.325011
|
||
2 0.392811 10.688932
|
||
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= 0.392811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195688 5.324952
|
||
2 0.392814 10.689016
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.843593648738178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2706 % / 1.2506 %
|
||
|
||
||T1||/||T2|| : 8.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.937784 |
|
||
| 3 1 | 2 5 | 126 | | 0.283465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030081 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039958 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036257 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198473
|
||
|
||
|
||
Printed all double excitations greater than 0.024668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9199 % / 5.0734 %
|
||
|
||
||T1||/||T2|| : 3.9605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.907998 |
|
||
| 3 1 | 2 4 | 95 | | 0.273450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.061089 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.119450 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.064967 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.103697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.193914
|
||
|
||
|
||
Printed all double excitations greater than 0.048963
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196779 5.354619
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196775 5.354518
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -113.039632832773691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2650 % / 1.2225 %
|
||
|
||
||T1||/||T2|| : 8.1381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.937800 |
|
||
| 3 1 | 2 5 | 126 | | 0.284434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.029623 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039233 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035433 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024392
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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= 0.587758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2791855254 7.5970245978
|
||
2 0.2834142434 7.7120938667
|
||
3 0.5454625723 14.8427916266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.957222228033004
|
||
@@ 4 2 -112.952993510078699
|
||
@@ 4 3 -112.690945181156181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6284 %
|
||
|
||
Double Excitation Contribution : 9.3716 %
|
||
|
||
||T1||/||T2|| : 3.1097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.642379 |
|
||
| 3 2 | 1 1 | 81 | | 0.642379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.109149 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.109149 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.109149 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.109149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.190398
|
||
|
||
Printed all double excitations greater than 0.061226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8252 %
|
||
|
||
Double Excitation Contribution : 12.1748 %
|
||
|
||
||T1||/||T2|| : 2.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.633143 |
|
||
| 3 2 | 1 1 | 81 | | 0.633143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073489 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115512 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115512 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128388 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.128388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9310
|
||
|
||
Printed all single excitations greater than 0.187430
|
||
|
||
Printed all double excitations greater than 0.069785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8125 %
|
||
|
||
Double Excitation Contribution : 97.1875 %
|
||
|
||
||T1||/||T2|| : 0.1701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.051319 |
|
||
| 3 2 | 1 1 | 81 | | 0.051319 |
|
||
| 4 1 | 1 5 | 65 | | -0.139435 |
|
||
| 4 1 | 3 5 | 67 | | 0.041237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.859495 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.242892 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.242892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.033541
|
||
|
||
Printed all double excitations greater than 0.197167
|
||
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= 0.545463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279302 7.600195
|
||
2 0.283580 7.716595
|
||
3 0.547041 14.885748
|
||
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= 0.547041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279297 7.600062
|
||
2 0.283573 7.716409
|
||
3 0.546983 14.884177
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.689424304956646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7226 %
|
||
|
||
Double Excitation Contribution : 9.2774 %
|
||
|
||
||T1||/||T2|| : 3.1271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.642712 |
|
||
| 3 2 | 1 1 | 81 | | 0.642712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.108358 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.108358 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.108358 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.108358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.190497
|
||
|
||
Printed all double excitations greater than 0.060918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9305 %
|
||
|
||
Double Excitation Contribution : 12.0695 %
|
||
|
||
||T1||/||T2|| : 2.6991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.633522 |
|
||
| 3 2 | 1 1 | 81 | | 0.633522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073069 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114825 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.114825 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127645 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.127645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9311
|
||
|
||
Printed all single excitations greater than 0.187543
|
||
|
||
Printed all double excitations greater than 0.069482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8468 %
|
||
|
||
Double Excitation Contribution : 97.1532 %
|
||
|
||
||T1||/||T2|| : 0.1712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.051116 |
|
||
| 3 2 | 1 1 | 81 | | 0.051116 |
|
||
| 4 1 | 1 5 | 65 | | -0.140752 |
|
||
| 4 1 | 3 5 | 67 | | 0.041424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.859382 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.243172 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.243172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.033745
|
||
|
||
Printed all double excitations greater than 0.197133
|
||
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= 0.283573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279995 7.619057
|
||
2 0.284506 7.741806
|
||
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= 0.284506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279993 7.618986
|
||
2 0.284503 7.741719
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.951904803050994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2143 %
|
||
|
||
Double Excitation Contribution : 8.7857 %
|
||
|
||
||T1||/||T2|| : 3.2221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.644470 |
|
||
| 3 2 | 1 1 | 81 | | 0.644470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104205 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.104205 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.104205 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.104205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
Printed all single excitations greater than 0.191012
|
||
|
||
Printed all double excitations greater than 0.059281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4687 %
|
||
|
||
Double Excitation Contribution : 11.5313 %
|
||
|
||
||T1||/||T2|| : 2.7698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.635460 |
|
||
| 3 2 | 1 1 | 81 | | 0.635460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.070831 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.111297 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.111297 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123821 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9317
|
||
|
||
Printed all single excitations greater than 0.188116
|
||
|
||
Printed all double excitations greater than 0.067915
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280005 7.619329
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.956402570195451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2143 %
|
||
|
||
Double Excitation Contribution : 8.7857 %
|
||
|
||
||T1||/||T2|| : 3.2221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.644470 |
|
||
| 3 2 | 1 1 | 81 | | 0.644470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104205 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.104205 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.104205 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.104205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
Printed all single excitations greater than 0.191012
|
||
|
||
Printed all double excitations greater than 0.059281
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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= 0.586078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2573137223 7.0018625612
|
||
2 0.2733156479 7.4372971043
|
||
3 0.5014938784 13.6463426053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.979094031096494
|
||
@@ 4 2 -112.963092105590349
|
||
@@ 4 3 -112.734913874996906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 1.9694 %
|
||
|
||
||T1||/||T2|| : 6.6666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.665069 |
|
||
| 3 2 | 1 1 | 81 | | 0.665069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.040358 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.040358 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.052439 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.197787
|
||
|
||
|
||
Printed all double excitations greater than 0.029668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2551 % / 2.8599 %
|
||
|
||
||T1||/||T2|| : 5.5770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.664605 |
|
||
| 3 2 | 1 1 | 81 | | 0.664605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.039630 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044330 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.044330 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.063326 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.063326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
|
||
Printed all double excitations greater than 0.035298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1626 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9184 % / 89.9189 %
|
||
|
||
||T1||/||T2|| : 0.1487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.098143 |
|
||
| 3 2 | 1 1 | 81 | | 0.098143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.240460 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.805786 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.251487 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.251487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9235
|
||
|
||
|
||
Printed all single excitations greater than 0.029412
|
||
|
||
|
||
Printed all double excitations greater than 0.197826
|
||
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= 0.501494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257367 7.003323
|
||
2 0.273566 7.444114
|
||
3 0.504860 13.737939
|
||
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= 0.504860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257379 7.003650
|
||
2 0.273575 7.444366
|
||
3 0.504731 13.734422
|
||
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= 0.504731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257379 7.003637
|
||
2 0.273575 7.444356
|
||
3 0.504736 13.734557
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.731672045924981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 1.9235 %
|
||
|
||
||T1||/||T2|| : 6.7405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.665226 |
|
||
| 3 2 | 1 1 | 81 | | 0.665226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.039543 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.039543 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051543 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.197835
|
||
|
||
|
||
Printed all double excitations greater than 0.029350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2534 % / 2.8008 %
|
||
|
||
||T1||/||T2|| : 5.6339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.664811 |
|
||
| 3 2 | 1 1 | 81 | | 0.664811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.039090 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043567 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.043567 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.062441 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.062441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.196922
|
||
|
||
|
||
Printed all double excitations greater than 0.034953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1141 %
|
||
|
||
Double Excitation Contribution (+/-): 7.8947 % / 89.9912 %
|
||
|
||
||T1||/||T2|| : 0.1470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.097164 |
|
||
| 3 2 | 1 1 | 81 | | 0.097164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.240076 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.806397 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.252018 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.252018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9240
|
||
|
||
|
||
Printed all single excitations greater than 0.029080
|
||
|
||
|
||
Printed all double excitations greater than 0.197875
|
||
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= 0.273575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257563 7.008643
|
||
2 0.274198 7.461316
|
||
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= 0.274198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257565 7.008687
|
||
2 0.274200 7.461352
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.962208089686470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2276 % / 1.8254 %
|
||
|
||
||T1||/||T2|| : 6.9071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.665559 |
|
||
| 3 2 | 1 1 | 81 | | 0.665559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037783 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037783 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049590 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.197936
|
||
|
||
|
||
Printed all double excitations greater than 0.028657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2496 % / 2.6722 %
|
||
|
||
||T1||/||T2|| : 5.7641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.665261 |
|
||
| 3 2 | 1 1 | 81 | | 0.665261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.037903 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041908 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.041908 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060467 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.197057
|
||
|
||
|
||
Printed all double excitations greater than 0.034187
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.257565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257576 7.009001
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.978831696982908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 1.8198 %
|
||
|
||
||T1||/||T2|| : 6.9171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.665581 |
|
||
| 3 2 | 1 1 | 81 | | 0.665581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037681 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037681 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049481 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.197942
|
||
|
||
|
||
Printed all double excitations greater than 0.028617
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7369348118
|
||
Total MP2 energy: -113.2137226020
|
||
Total CC2 energy: -113.2301799678
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3059908 | 8.32643 | 67157.214 | 95.22 |
|
||
| ^1A1 | 2 | 0.4000251 | 10.88524 | 87795.365 | 92.22 |
|
||
| ^1A1 | 3 | 0.4875748 | 13.26758 | 107010.295 | 94.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2417744 | 6.57902 | 53063.351 | 98.77 |
|
||
| ^3A1 | 2 | 0.2701766 | 7.35188 | 59296.908 | 98.58 |
|
||
| ^3A1 | 3 | 0.4459723 | 12.13552 | 97879.595 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2726282 | 7.41859 | 59834.968 | 95.25 |
|
||
| ^1B1 | 2 | 0.4702631 | 12.79651 | 103210.818 | 90.90 |
|
||
| ^1B1 | 3 | 0.5119333 | 13.93041 | 112356.379 | 94.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2043349 | 5.56024 | 44846.336 | 99.07 |
|
||
| ^3B1 | 2 | 0.4007483 | 10.90492 | 87954.091 | 97.65 |
|
||
| ^3B1 | 3 | 0.4980902 | 13.55372 | 109318.161 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2726282 | 7.41859 | 59834.968 | 95.25 |
|
||
| ^1B2 | 2 | 0.4702631 | 12.79651 | 103210.818 | 90.90 |
|
||
| ^1B2 | 3 | 0.5119333 | 13.93041 | 112356.379 | 94.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2043349 | 5.56024 | 44846.336 | 99.07 |
|
||
| ^3B2 | 2 | 0.4007483 | 10.90492 | 87954.091 | 97.65 |
|
||
| ^3B2 | 3 | 0.4980902 | 13.55372 | 109318.161 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2946970 | 8.01911 | 64678.521 | 94.71 |
|
||
| ^1A2 | 2 | 0.3059910 | 8.32644 | 67157.272 | 93.80 |
|
||
| ^1A2 | 3 | 0.5880975 | 16.00295 | 129072.475 | 92.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2701753 | 7.35184 | 59296.624 | 98.58 |
|
||
| ^3A2 | 2 | 0.2935191 | 7.98706 | 64419.985 | 98.25 |
|
||
| ^3A2 | 3 | 0.5875900 | 15.98914 | 128961.090 | 97.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9241891824
|
||
2 ^1A1 -112.8301548485
|
||
3 ^1A1 -112.7426051856
|
||
1 ^3A1 -112.9884055475
|
||
2 ^3A1 -112.9600033711
|
||
3 ^3A1 -112.7842077145
|
||
1 ^1B1 -112.9575517925
|
||
2 ^1B1 -112.7599168731
|
||
3 ^1B1 -112.7182466347
|
||
1 ^3B1 -113.0258450254
|
||
2 ^3B1 -112.8294316385
|
||
3 ^3B1 -112.7320897723
|
||
1 ^1B2 -112.9575517925
|
||
2 ^1B2 -112.7599168731
|
||
3 ^1B2 -112.7182466347
|
||
1 ^3B2 -113.0258450254
|
||
2 ^3B2 -112.8294316385
|
||
3 ^3B2 -112.7320897723
|
||
1 ^1A2 -112.9354829411
|
||
2 ^1A2 -112.9241889179
|
||
3 ^1A2 -112.6420824961
|
||
1 ^3A2 -112.9600046673
|
||
2 ^3A2 -112.9366609160
|
||
3 ^3A2 -112.6425900018
|
||
|
||
|
||
Total SCF energy: -112.7369348118
|
||
Total RSTAR energy: -113.2301799678
|
||
Total CCSD energy: -113.2074429122
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2819333 | 7.67179 | 61877.197 | 93.30 |
|
||
| ^1A1 | 2 | 0.4206007 | 11.44513 | 92311.176 | 92.55 |
|
||
| ^1A1 | 3 | 0.4971312 | 13.52763 | 109107.686 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2215859 | 6.02966 | 48632.484 | 98.79 |
|
||
| ^3A1 | 2 | 0.2517972 | 6.85175 | 55263.103 | 98.51 |
|
||
| ^3A1 | 3 | 0.4514009 | 12.28324 | 99071.050 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2699289 | 7.34514 | 59242.552 | 94.75 |
|
||
| ^1B1 | 2 | 0.4617033 | 12.56359 | 101332.170 | 81.19 |
|
||
| ^1B1 | 3 | 0.5082034 | 13.82892 | 111537.749 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1982541 | 5.39477 | 43511.756 | 98.92 |
|
||
| ^3B1 | 2 | 0.4001637 | 10.88901 | 87825.772 | 97.47 |
|
||
| ^3B1 | 3 | 0.4915320 | 13.37527 | 107878.799 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2699289 | 7.34514 | 59242.552 | 94.75 |
|
||
| ^1B2 | 2 | 0.4617033 | 12.56359 | 101332.170 | 81.19 |
|
||
| ^1B2 | 3 | 0.5082034 | 13.82892 | 111537.749 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1982541 | 5.39477 | 43511.756 | 98.92 |
|
||
| ^3B2 | 2 | 0.4001637 | 10.88901 | 87825.772 | 97.47 |
|
||
| ^3B2 | 3 | 0.4915320 | 13.37527 | 107878.799 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2772394 | 7.54407 | 60847.025 | 93.67 |
|
||
| ^1A2 | 2 | 0.2819328 | 7.67178 | 61877.093 | 91.20 |
|
||
| ^1A2 | 3 | 0.5877576 | 15.99370 | 128997.892 | 92.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2517977 | 6.85177 | 55263.217 | 98.51 |
|
||
| ^3A2 | 2 | 0.2710684 | 7.37615 | 59492.639 | 97.83 |
|
||
| ^3A2 | 3 | 0.5860777 | 15.94799 | 128629.196 | 97.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9255096552
|
||
2 ^1A1 -112.7868422419
|
||
3 ^1A1 -112.7103117115
|
||
1 ^3A1 -112.9858570109
|
||
2 ^3A1 -112.9556456843
|
||
3 ^3A1 -112.7560419895
|
||
1 ^1B1 -112.9375139808
|
||
2 ^1B1 -112.7457395676
|
||
3 ^1B1 -112.6992395302
|
||
1 ^3B1 -113.0091887637
|
||
2 ^3B1 -112.8072792462
|
||
3 ^3B1 -112.7159109339
|
||
1 ^1B2 -112.9375139808
|
||
2 ^1B2 -112.7457395676
|
||
3 ^1B2 -112.6992395302
|
||
1 ^3B2 -113.0091887637
|
||
2 ^3B2 -112.8072792462
|
||
3 ^3B2 -112.7159109339
|
||
1 ^1A2 -112.9302034641
|
||
2 ^1A2 -112.9255101299
|
||
3 ^1A2 -112.6196852643
|
||
1 ^3A2 -112.9556451656
|
||
2 ^3A2 -112.9363745004
|
||
3 ^3A2 -112.6213651653
|
||
|
||
|
||
Total SCF energy: -112.7369348118
|
||
Total RSTAR energy: -113.2074429122
|
||
Total CC3 energy: -113.2364077534
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2845043 | 7.74176 | 62441.481 | 91.35 |
|
||
| ^1A1 | 2 | 0.4135568 | 11.25345 | 90765.218 | 88.14 |
|
||
| ^1A1 | 3 | 0.4829353 | 13.14134 | 105992.041 | 90.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2294366 | 6.24329 | 50355.507 | 98.38 |
|
||
| ^3A1 | 2 | 0.2575785 | 7.00907 | 56531.951 | 97.95 |
|
||
| ^3A1 | 3 | 0.4381503 | 11.92268 | 96162.868 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2673102 | 7.27388 | 58667.805 | 93.04 |
|
||
| ^1B1 | 2 | 0.4366919 | 11.88299 | 95842.800 | 62.58 |
|
||
| ^1B1 | 3 | 0.5083173 | 13.83202 | 111562.752 | 91.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1967749 | 5.35452 | 43187.103 | 98.51 |
|
||
| ^3B1 | 2 | 0.3928141 | 10.68902 | 86212.730 | 94.01 |
|
||
| ^3B1 | 3 | 0.4680867 | 12.73729 | 102733.150 | 22.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2673102 | 7.27388 | 58667.805 | 93.04 |
|
||
| ^1B2 | 2 | 0.4366919 | 11.88299 | 95842.800 | 62.58 |
|
||
| ^1B2 | 3 | 0.5083173 | 13.83202 | 111562.752 | 91.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1967749 | 5.35452 | 43187.103 | 98.51 |
|
||
| ^3B2 | 2 | 0.3928141 | 10.68902 | 86212.730 | 94.01 |
|
||
| ^3B2 | 3 | 0.4680867 | 12.73729 | 102733.150 | 22.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2800052 | 7.61933 | 61454.034 | 91.21 |
|
||
| ^1A2 | 2 | 0.2845030 | 7.74172 | 62441.180 | 88.47 |
|
||
| ^1A2 | 3 | 0.5469834 | 14.88418 | 120048.990 | 2.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2575761 | 7.00900 | 56531.410 | 97.95 |
|
||
| ^3A2 | 2 | 0.2741997 | 7.46135 | 60179.870 | 97.08 |
|
||
| ^3A2 | 3 | 0.5047357 | 13.73456 | 110776.682 | 2.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9519034285
|
||
2 ^1A1 -112.8228509881
|
||
3 ^1A1 -112.7534724772
|
||
1 ^3A1 -113.0069711818
|
||
2 ^3A1 -112.9788292300
|
||
3 ^3A1 -112.7982574846
|
||
1 ^1B1 -112.9690975609
|
||
2 ^1B1 -112.7997158195
|
||
3 ^1B1 -112.7280904473
|
||
1 ^3B1 -113.0396328328
|
||
2 ^3B1 -112.8435936487
|
||
3 ^3B1 -112.7683210775
|
||
1 ^1B2 -112.9690975609
|
||
2 ^1B2 -112.7997158195
|
||
3 ^1B2 -112.7280904473
|
||
1 ^3B2 -113.0396328328
|
||
2 ^3B2 -112.8435936487
|
||
3 ^3B2 -112.7683210775
|
||
1 ^1A2 -112.9564025702
|
||
2 ^1A2 -112.9519048031
|
||
3 ^1A2 -112.6894243050
|
||
1 ^3A2 -112.9788316970
|
||
2 ^3A2 -112.9622080897
|
||
3 ^3A2 -112.7316720459
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 100980.313 25430.899
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 21:10:26 2020
|
||
Host name : nazare013.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 28 hours 3 minutes 8 seconds
|
||
Total wall time used in DALTON: 7 hours 3 minutes 53 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 21:10:26 2020
|
||
Host name : nazare013.cluster
|