8125 lines
334 KiB
Plaintext
8125 lines
334 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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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.
|
||
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.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
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,
|
||
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)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
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)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Wed Oct 9 17:20:08 2019
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Host name : nazare063.cluster
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 2.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
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||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
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||
Basis set file used for this atomic type with Z = 3 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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||
|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.28888916 Isotope 1
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||
1 : 0.00000000 0.00000000 2.01111084 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2888891589
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.305423 0.000000 1.000000 0.000000
|
||
IC 1.305423 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 387138.14 MHz ( 12.913538 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.304347826087 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.14444336 2.90888470 9.70299492
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.498994 -0.574880 -0.164311 -0.065815
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:08 2019
|
||
Host name : nazare063.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.92457140366 4.77D-01 -7.92D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.944944
|
||
@ MULPOP Li 0.60; H -0.60;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.94974224412 1.28D-01 -2.52D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.967683
|
||
@ MULPOP Li 0.11; H -0.11;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.95216397037 2.34D-02 -2.42D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.973016
|
||
@ MULPOP Li -0.06; H 0.06;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.95234706669 4.54D-03 -1.83D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.973572
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.95235778171 1.09D-03 -1.07D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.973626
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.95235852450 1.21D-04 -7.43D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.973659
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.95235853195 1.35D-05 -7.46D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.973663
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.95235853202 1.45D-06 -6.43D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.973663
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.95235853202 2.59D-07 -6.82D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.952358532020 2.59D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43113646 -0.31851065 0.00696163 0.09654842 0.15063601
|
||
0.32127294 0.37462551 0.69960448 0.93458603 1.06574590
|
||
2.10678726
|
||
|
||
2 B1 0.04542425 0.18442954 0.36799691 1.81786694
|
||
|
||
3 B2 0.04542425 0.18442954 0.36799691 1.81786694
|
||
|
||
4 A2 0.37462551
|
||
|
||
E(LUMO) : 0.00696163 au (symmetry 1)
|
||
- E(HOMO) : -0.31851065 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32547228 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.952358532020
|
||
@ Nuclear repulsion: 1.304347826087
|
||
@ Electronic energy: -9.256706358106
|
||
|
||
@ Final gradient norm: 0.000000258791
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:08 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9919 -0.0290 -0.0819 0.0205 0.1941 -0.1482 -0.0000
|
||
2 Li :s -0.0130 0.4215 -0.0015 0.0467 0.8229 -0.4278 -0.0000
|
||
3 Li :s -0.0015 0.0609 0.8671 -0.7795 -1.4939 0.3797 -0.0000
|
||
4 Li :pz -0.0193 0.3809 -0.1264 0.3777 -1.0007 -0.4075 -0.0000
|
||
5 Li :pz 0.0040 -0.0320 -0.5091 -1.0613 0.4035 0.2128 0.0000
|
||
6 Li :dxx 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 -0.5000
|
||
7 Li :dyy 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 0.5000
|
||
8 Li :dzz -0.0044 0.0358 0.0297 0.0198 0.0895 0.4538 0.0000
|
||
9 H :s 0.0167 0.7476 -0.1262 0.1607 0.0083 0.1691 -0.0000
|
||
10 H :s 0.0133 -0.2857 -0.1288 0.3158 0.5404 -0.0094 0.0000
|
||
11 H :pz -0.0009 -0.0235 0.0107 -0.0086 -0.0461 -0.0073 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.6222 -0.4429 -2.5357 2.4347
|
||
2 Li :s -2.9277 -0.1556 -6.3867 5.8040
|
||
3 Li :s -0.5204 0.1504 0.6010 -0.3663
|
||
4 Li :pz 0.4145 -0.8663 -3.6449 2.8227
|
||
5 Li :pz -0.1665 -0.2127 0.4045 -0.3284
|
||
6 Li :dxx 0.8465 -0.3335 1.0130 -0.9007
|
||
7 Li :dyy 0.8465 -0.3335 1.0130 -0.9007
|
||
8 Li :dzz 1.0995 -0.5432 -0.5008 -0.0300
|
||
9 H :s -0.8077 -2.1216 1.1367 -0.0776
|
||
10 H :s 0.5016 4.0281 4.5480 -4.3258
|
||
11 H :pz -0.0053 0.1493 0.1581 1.2092
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0582 -1.2727 0.1387 -0.3144
|
||
2 Li :px 0.9606 0.8503 -0.0430 0.1175
|
||
3 Li :dxz -0.0513 0.1042 0.9993 -0.3435
|
||
4 H :px 0.0105 -0.0070 -0.0176 1.0919
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0582 -1.2727 0.1387 -0.3144
|
||
2 Li :py 0.9606 0.8503 -0.0430 0.1175
|
||
3 Li :dyz -0.0513 0.1042 0.9993 -0.3435
|
||
4 H :py 0.0105 -0.0070 -0.0176 1.0919
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:08 2019
|
||
Host name : nazare063.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9788149683391918
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9788136079657024
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9789074863942879
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9789141823387144
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9789116913686557
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9789120152357640
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9789120461412386
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9789120343461652
|
||
Iter. 8: Coupled cluster CC2 energy : -7.9789120336567834
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.978912033657
|
||
Final 2-norm of the CC vector function: 2.41228053D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9523585320
|
||
|
||
Total MP2 energy: -7.9788149683
|
||
|
||
Total CC2 energy: -7.9789120337
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1505001853 4.0953183649
|
||
2 0.2560396150 6.9671923357
|
||
3 0.2892852790 7.8718528723
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.828411848392451
|
||
@@ 1 2 -7.722872418695357
|
||
@@ 1 3 -7.689626754688316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4529 %
|
||
|
||
Double Excitation Contribution : 3.5471 %
|
||
|
||
||T1||/||T2|| : 5.2146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.927880 |
|
||
| 1 1 | 3 2 | 12 | | 0.287386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.084558 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.112170 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077924 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.039116 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.055271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196421
|
||
|
||
Printed all double excitations greater than 0.037668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1578 %
|
||
|
||
Double Excitation Contribution : 2.8422 %
|
||
|
||
||T1||/||T2|| : 5.8467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.968981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050164 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.116834 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053833 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.046781 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.054363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.197137
|
||
|
||
Printed all double excitations greater than 0.033717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1197 %
|
||
|
||
Double Excitation Contribution : 3.8803 %
|
||
|
||
||T1||/||T2|| : 4.9771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.300612 |
|
||
| 1 1 | 3 2 | 12 | | 0.922428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.041029 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.091986 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.106997 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.080459 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.060773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196081
|
||
|
||
Printed all double excitations greater than 0.039397
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1316037395 3.5811199185
|
||
2 0.2254051204 6.1335853331
|
||
3 0.2893399065 7.8733393625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.847308294175861
|
||
@@ 1 2 -7.753506913293680
|
||
@@ 1 3 -7.689572127177777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 0.4929 %
|
||
|
||
||T1||/||T2|| : 14.1741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.887249 |
|
||
| 1 1 | 2 2 | 11 | | -0.338781 |
|
||
| 1 1 | 3 2 | 12 | | 0.249697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037791 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036092 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019356 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.028257 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.014236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199504
|
||
|
||
|
||
Printed all double excitations greater than 0.014075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 0.6140 %
|
||
|
||
||T1||/||T2|| : 12.7072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.303145 |
|
||
| 1 1 | 2 2 | 11 | | 0.908244 |
|
||
| 1 1 | 3 2 | 12 | | 0.221889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053497 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017308 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025834 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.026300 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.015691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 0.9166 %
|
||
|
||
||T1||/||T2|| : 10.3841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.314095 |
|
||
| 1 1 | 3 2 | 12 | | 0.933449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036145 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.036541 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.051063 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040043 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.021719 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1889400336 5.1413198460
|
||
2 0.2938456445 7.9959467301
|
||
3 0.4598915955 12.5142868996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.789972000091492
|
||
@@ 2 2 -7.685066389185562
|
||
@@ 2 3 -7.519020438173314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6991 %
|
||
|
||
Double Excitation Contribution : 4.3009 %
|
||
|
||
||T1||/||T2|| : 4.7171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.902964 |
|
||
| 2 1 | 2 2 | 6 | | -0.373265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090977 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.116438 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083659 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047937 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.059371 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.195652
|
||
|
||
Printed all double excitations greater than 0.041477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2644 %
|
||
|
||
Double Excitation Contribution : 3.7356 %
|
||
|
||
||T1||/||T2|| : 5.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.372993 |
|
||
| 2 1 | 2 2 | 6 | | 0.906825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069790 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075724 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.085438 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.088722 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.196229
|
||
|
||
Printed all double excitations greater than 0.038655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0361 %
|
||
|
||
Double Excitation Contribution : 2.9639 %
|
||
|
||
||T1||/||T2|| : 5.7218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.983696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.040456 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.039169 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.055117 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083913 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.070670 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.053001 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.065115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
Printed all double excitations greater than 0.034432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1670606579 4.5459517489
|
||
2 0.2793571430 7.6016945508
|
||
3 0.4140466079 11.2667813296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.811851375741439
|
||
@@ 2 2 -7.699554890626708
|
||
@@ 2 3 -7.564865425712917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 0.5293 %
|
||
|
||
||T1||/||T2|| : 13.6873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.833240 |
|
||
| 2 1 | 2 2 | 6 | | -0.511435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027235 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041661 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028277 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.019567 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.014573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 0.8177 %
|
||
|
||
||T1||/||T2|| : 11.0027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.534747 |
|
||
| 2 1 | 2 2 | 6 | | 0.819622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027977 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040838 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025855 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.018528 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020850 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028771 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039842 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026878 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 0.5855 %
|
||
|
||
||T1||/||T2|| : 13.0103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.252506 |
|
||
| 2 1 | 3 2 | 7 | | 0.961065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019838 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018350 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032664 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038469 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030720 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.015327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1889400336 5.1413198460
|
||
2 0.2938456445 7.9959467301
|
||
3 0.4598915955 12.5142868996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.789972000091491
|
||
@@ 3 2 -7.685066389185561
|
||
@@ 3 3 -7.519020438173314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6991 %
|
||
|
||
Double Excitation Contribution : 4.3009 %
|
||
|
||
||T1||/||T2|| : 4.7171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.902964 |
|
||
| 3 1 | 2 2 | 6 | | -0.373265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090977 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.116438 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083659 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047937 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.059371 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.195652
|
||
|
||
Printed all double excitations greater than 0.041477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2644 %
|
||
|
||
Double Excitation Contribution : 3.7356 %
|
||
|
||
||T1||/||T2|| : 5.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.372993 |
|
||
| 3 1 | 2 2 | 6 | | 0.906825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069790 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075724 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.085438 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.088722 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.196229
|
||
|
||
Printed all double excitations greater than 0.038655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0361 %
|
||
|
||
Double Excitation Contribution : 2.9639 %
|
||
|
||
||T1||/||T2|| : 5.7218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.983696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.040456 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.039169 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.055117 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083913 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.070670 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.053001 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.065115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
Printed all double excitations greater than 0.034432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1670606579 4.5459517489
|
||
2 0.2793571430 7.6016945508
|
||
3 0.4140466079 11.2667813296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.811851375741440
|
||
@@ 3 2 -7.699554890626709
|
||
@@ 3 3 -7.564865425712918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 0.5293 %
|
||
|
||
||T1||/||T2|| : 13.6873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.833240 |
|
||
| 3 1 | 2 2 | 6 | | -0.511435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027235 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041661 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028277 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.019567 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.014573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 0.8177 %
|
||
|
||
||T1||/||T2|| : 11.0027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.534747 |
|
||
| 3 1 | 2 2 | 6 | | 0.819622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027977 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040838 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025855 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.018528 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020850 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028771 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039842 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026878 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 0.5855 %
|
||
|
||
||T1||/||T2|| : 13.0103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.252506 |
|
||
| 3 1 | 3 2 | 7 | | 0.961065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019838 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018350 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032664 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038469 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030720 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.015327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4461765617 12.1410818454
|
||
2 0.7284723615 19.8227413150
|
||
3 0.8668750901 23.5888711392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.532735471975915
|
||
@@ 4 2 -7.250439672160709
|
||
@@ 4 3 -7.112036943541425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5592 %
|
||
|
||
Double Excitation Contribution : 4.4408 %
|
||
|
||
||T1||/||T2|| : 4.6388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.977542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.047354 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043339 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043339 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.055405 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.081684 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.096737 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.096242 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.043034 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.059731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.195509
|
||
|
||
Printed all double excitations greater than 0.042146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1946 %
|
||
|
||
Double Excitation Contribution : 99.8054 %
|
||
|
||
||T1||/||T2|| : 0.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.044108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.008822
|
||
|
||
Printed all double excitations greater than 0.199805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707107 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4438489518 12.0777443574
|
||
2 0.7278698066 19.8063449614
|
||
3 0.8668757695 23.5888896252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.535063081899788
|
||
@@ 4 2 -7.251042227086414
|
||
@@ 4 3 -7.112036264192341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 0.5868 %
|
||
|
||
||T1||/||T2|| : 12.9983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.997053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.032147 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.043606 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.035844 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.019091 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.029533 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.015499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.015341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9993 %
|
||
|
||
||T1||/||T2|| : 0.0026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.002587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000517
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9789120336567834
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9851203549495624
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9876490974922394
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9877452364505777
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9877935864324190
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9877893538198022
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9877885798238131
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9877904691722961
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9877908519018401
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9877907895288320
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9877907580156746
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9877907568919664
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.987790756892
|
||
Final 2-norm of the CC vector function: 3.17660426D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9523585320
|
||
|
||
Total RSTAR energy: -7.9789120337
|
||
|
||
Total CCSD energy: -7.9877907569
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1418024040 3.8586396961
|
||
2 0.2468024629 6.7158366425
|
||
3 0.2829522664 7.6995228330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.845988352929762
|
||
@@ 1 2 -7.740988293971256
|
||
@@ 1 3 -7.704838490532685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6299 %
|
||
|
||
Double Excitation Contribution : 8.3701 %
|
||
|
||
||T1||/||T2|| : 3.3087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.900974 |
|
||
| 1 1 | 3 2 | 12 | | 0.284372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.106598 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.165747 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126192 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065584 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.191447
|
||
|
||
Printed all double excitations greater than 0.057862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9269 %
|
||
|
||
Double Excitation Contribution : 7.0731 %
|
||
|
||
||T1||/||T2|| : 3.6246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.942510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086196 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163101 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100035 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085490 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192797
|
||
|
||
Printed all double excitations greater than 0.053191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1616 %
|
||
|
||
Double Excitation Contribution : 7.8384 %
|
||
|
||
||T1||/||T2|| : 3.4290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.306012 |
|
||
| 1 1 | 3 2 | 12 | | 0.897215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105274 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.149828 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123107 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068429 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.192002
|
||
|
||
Printed all double excitations greater than 0.055994
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1289456967 3.5087908943
|
||
2 0.2219620880 6.0398956555
|
||
3 0.2824354777 7.6854602977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.858845060223781
|
||
@@ 1 2 -7.765828668933515
|
||
@@ 1 3 -7.705355279212244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.2043 %
|
||
|
||
||T1||/||T2|| : 9.0462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.894392 |
|
||
| 1 1 | 2 2 | 11 | | -0.308132 |
|
||
| 1 1 | 3 2 | 12 | | 0.259546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055987 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052443 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034028 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050637 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 1.4589 %
|
||
|
||
||T1||/||T2|| : 8.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251396 |
|
||
| 1 1 | 2 2 | 11 | | 0.920988 |
|
||
| 1 1 | 3 2 | 12 | | 0.218468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074228 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044901 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037722 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
|
||
Printed all double excitations greater than 0.024168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 2.0927 %
|
||
|
||
||T1||/||T2|| : 6.8358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.319610 |
|
||
| 1 1 | 3 2 | 12 | | 0.923919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038926 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055546 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075131 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061716 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036192 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
|
||
Printed all double excitations greater than 0.028950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1801009515 4.9007961891
|
||
2 0.2860693926 7.7843441516
|
||
3 0.4502282322 12.2513334077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.807689805346615
|
||
@@ 2 2 -7.701721364334547
|
||
@@ 2 3 -7.537562524722313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9807 %
|
||
|
||
Double Excitation Contribution : 9.0193 %
|
||
|
||
||T1||/||T2|| : 3.1761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.873692 |
|
||
| 2 1 | 2 2 | 6 | | -0.378939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111558 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155401 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119501 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076130 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111887 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066282 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190768
|
||
|
||
Printed all double excitations greater than 0.060064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7567 %
|
||
|
||
Double Excitation Contribution : 8.2433 %
|
||
|
||
||T1||/||T2|| : 3.3363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.385836 |
|
||
| 2 1 | 2 2 | 6 | | 0.876032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076230 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111015 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.135719 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131670 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057628 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191579
|
||
|
||
Printed all double excitations greater than 0.057422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9630 %
|
||
|
||
Double Excitation Contribution : 8.0370 %
|
||
|
||
||T1||/||T2|| : 3.3827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.956596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097166 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158031 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124062 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089577 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124735 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.056745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
Printed all single excitations greater than 0.191795
|
||
|
||
Printed all double excitations greater than 0.056699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1623361186 4.4173904940
|
||
2 0.2735536261 7.4437728212
|
||
3 0.4079367826 11.1005245252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.825454638305544
|
||
@@ 2 2 -7.714237130815008
|
||
@@ 2 3 -7.579853974274046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.835557 |
|
||
| 2 1 | 2 2 | 6 | | -0.501882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044466 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065429 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048488 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033321 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049006 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030618 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9185 %
|
||
|
||
||T1||/||T2|| : 7.1471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.518556 |
|
||
| 2 1 | 2 2 | 6 | | 0.825595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032675 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048789 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035837 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027973 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038016 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045570 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064756 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047218 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028413 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
|
||
Printed all double excitations greater than 0.027713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.7521 %
|
||
|
||
||T1||/||T2|| : 7.4839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.226070 |
|
||
| 2 1 | 3 2 | 7 | | 0.962051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028970 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026956 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057324 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068885 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052239 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027952 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198238
|
||
|
||
|
||
Printed all double excitations greater than 0.026488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1801009515 4.9007961891
|
||
2 0.2860693926 7.7843441516
|
||
3 0.4502282322 12.2513334077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.807689805346614
|
||
@@ 3 2 -7.701721364334547
|
||
@@ 3 3 -7.537562524722312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9807 %
|
||
|
||
Double Excitation Contribution : 9.0193 %
|
||
|
||
||T1||/||T2|| : 3.1761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.873692 |
|
||
| 3 1 | 2 2 | 6 | | -0.378939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111558 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155401 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119501 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076130 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111887 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066282 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190768
|
||
|
||
Printed all double excitations greater than 0.060064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7567 %
|
||
|
||
Double Excitation Contribution : 8.2433 %
|
||
|
||
||T1||/||T2|| : 3.3363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.385836 |
|
||
| 3 1 | 2 2 | 6 | | 0.876032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076230 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111015 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.135719 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131670 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057628 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191579
|
||
|
||
Printed all double excitations greater than 0.057422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9630 %
|
||
|
||
Double Excitation Contribution : 8.0370 %
|
||
|
||
||T1||/||T2|| : 3.3827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.956596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097166 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158031 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124062 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089577 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124735 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.056745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
Printed all single excitations greater than 0.191795
|
||
|
||
Printed all double excitations greater than 0.056699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1623361186 4.4173904940
|
||
2 0.2735536261 7.4437728212
|
||
3 0.4079367826 11.1005245252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.825454638305546
|
||
@@ 3 2 -7.714237130815008
|
||
@@ 3 3 -7.579853974274045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.835557 |
|
||
| 3 1 | 2 2 | 6 | | -0.501882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044466 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065429 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048488 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033321 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049006 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030618 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9185 %
|
||
|
||
||T1||/||T2|| : 7.1471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.518556 |
|
||
| 3 1 | 2 2 | 6 | | 0.825595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032675 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048789 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035837 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027973 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038016 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045570 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064756 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047218 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028413 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
|
||
Printed all double excitations greater than 0.027713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.7521 %
|
||
|
||
||T1||/||T2|| : 7.4839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.226070 |
|
||
| 3 1 | 3 2 | 7 | | 0.962051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028970 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026956 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057324 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068885 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052239 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027952 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198238
|
||
|
||
|
||
Printed all double excitations greater than 0.026488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4338914424 11.8067867450
|
||
2 0.6074419348 16.5293358736
|
||
3 0.7079559724 19.2644619680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.553899314475095
|
||
@@ 4 2 -7.380348822071881
|
||
@@ 4 3 -7.279834784519755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4375 %
|
||
|
||
Double Excitation Contribution : 10.5625 %
|
||
|
||
||T1||/||T2|| : 2.9099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068251 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068251 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.083726 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108288 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150433 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123757 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070779 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.189143
|
||
|
||
Printed all double excitations greater than 0.065000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2368 %
|
||
|
||
Double Excitation Contribution : 98.7632 %
|
||
|
||
||T1||/||T2|| : 0.1119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.111208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.512009 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453076 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.238303 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453076 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.292569 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.238303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.022242
|
||
|
||
Printed all double excitations greater than 0.198759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.635051 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.297111 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635051 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.297111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4348138307 11.8318862064
|
||
2 0.5889470925 16.0260656138
|
||
3 0.7129297977 19.3998066404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.552976926213481
|
||
@@ 4 2 -7.398843664374067
|
||
@@ 4 3 -7.274860959176916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9677 %
|
||
|
||
||T1||/||T2|| : 7.0554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057532 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079285 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.063989 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036094 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0051 % / 99.9949 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.497489 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.455679 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.253663 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.455682 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337446 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.253659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 99.7884 %
|
||
|
||
||T1||/||T2|| : 0.0458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.045773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.633397 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.293752 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.633399 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.293748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009155
|
||
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9877907568919664
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9878114293739042
|
||
Iter. 2: Coupled cluster CC3 energy : -7.9878149146020858
|
||
Iter. 3: Coupled cluster CC3 energy : -7.9878160290405198
|
||
Iter. 4: Coupled cluster CC3 energy : -7.9878162621675051
|
||
Iter. 5: Coupled cluster CC3 energy : -7.9878162766333540
|
||
Iter. 6: Coupled cluster CC3 energy : -7.9878162635540582
|
||
Iter. 7: Coupled cluster CC3 energy : -7.9878162592602378
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.987816259260
|
||
Final 2-norm of the CC vector function: 6.67815321D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9523585320
|
||
|
||
Total RSTAR energy: -7.9877907569
|
||
|
||
Total CC3 energy: -7.9878162593
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.282952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1417362127 3.8568385400
|
||
2 0.2468108432 6.7160646814
|
||
3 0.2829478566 7.6994028362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.846080046570493
|
||
@@ 1 2 -7.741005416064491
|
||
@@ 1 3 -7.704868402701509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5706 %
|
||
|
||
Double Excitation Contribution : 8.4294 %
|
||
|
||
||T1||/||T2|| : 3.2959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.900554 |
|
||
| 1 1 | 3 2 | 12 | | 0.284419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191385
|
||
|
||
Printed all double excitations greater than 0.058067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8942 %
|
||
|
||
Double Excitation Contribution : 7.1058 %
|
||
|
||
||T1||/||T2|| : 3.6157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.942296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192763
|
||
|
||
Printed all double excitations greater than 0.053313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1156 %
|
||
|
||
Double Excitation Contribution : 7.8844 %
|
||
|
||
||T1||/||T2|| : 3.4181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.306268 |
|
||
| 1 1 | 3 2 | 12 | | 0.897006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105742 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.150357 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123530 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068511 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.191954
|
||
|
||
Printed all double excitations greater than 0.056158
|
||
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= 0.282948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141736 3.856839
|
||
2 0.246811 6.716065
|
||
3 0.282948 7.699403
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.704868402677179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5706 %
|
||
|
||
Double Excitation Contribution : 8.4294 %
|
||
|
||
||T1||/||T2|| : 3.2959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.900554 |
|
||
| 1 1 | 3 2 | 12 | | 0.284419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191385
|
||
|
||
Printed all double excitations greater than 0.058067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8942 %
|
||
|
||
Double Excitation Contribution : 7.1058 %
|
||
|
||
||T1||/||T2|| : 3.6157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.942296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192763
|
||
|
||
Printed all double excitations greater than 0.053313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1156 %
|
||
|
||
Double Excitation Contribution : 7.8844 %
|
||
|
||
||T1||/||T2|| : 3.4181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.306268 |
|
||
| 1 1 | 3 2 | 12 | | 0.897006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105742 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.150357 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123530 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068511 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.191954
|
||
|
||
Printed all double excitations greater than 0.056158
|
||
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= 0.246811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141737 3.856851
|
||
2 0.246811 6.716057
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.741005696104184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5706 %
|
||
|
||
Double Excitation Contribution : 8.4294 %
|
||
|
||
||T1||/||T2|| : 3.2959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.900554 |
|
||
| 1 1 | 3 2 | 12 | | 0.284419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191385
|
||
|
||
Printed all double excitations greater than 0.058067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8942 %
|
||
|
||
Double Excitation Contribution : 7.1058 %
|
||
|
||
||T1||/||T2|| : 3.6157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.942296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192763
|
||
|
||
Printed all double excitations greater than 0.053314
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141738 3.856886
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.846078305958883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5706 %
|
||
|
||
Double Excitation Contribution : 8.4294 %
|
||
|
||
||T1||/||T2|| : 3.2959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.900554 |
|
||
| 1 1 | 3 2 | 12 | | 0.284419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191385
|
||
|
||
Printed all double excitations greater than 0.058067
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.282435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1289981815 3.5102190800
|
||
2 0.2220068173 6.0411128041
|
||
3 0.2824374634 7.6855143312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.858818077729318
|
||
@@ 1 2 -7.765809441912477
|
||
@@ 1 3 -7.705378795884438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
|
||
|
||
||T1||/||T2|| : 9.0153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.894369 |
|
||
| 1 1 | 2 2 | 11 | | -0.307902 |
|
||
| 1 1 | 3 2 | 12 | | 0.259779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 1.4668 %
|
||
|
||
||T1||/||T2|| : 8.1920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251131 |
|
||
| 1 1 | 2 2 | 11 | | 0.921000 |
|
||
| 1 1 | 3 2 | 12 | | 0.218459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 2.1062 %
|
||
|
||
||T1||/||T2|| : 6.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.319720 |
|
||
| 1 1 | 3 2 | 12 | | 0.923783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039066 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055836 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075409 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061947 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036242 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197880
|
||
|
||
|
||
Printed all double excitations greater than 0.029044
|
||
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= 0.282437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128998 3.510219
|
||
2 0.222007 6.041113
|
||
3 0.282437 7.685514
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.705378795844691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
|
||
|
||
||T1||/||T2|| : 9.0153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.894369 |
|
||
| 1 1 | 2 2 | 11 | | -0.307902 |
|
||
| 1 1 | 3 2 | 12 | | 0.259779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 1.4668 %
|
||
|
||
||T1||/||T2|| : 8.1920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251131 |
|
||
| 1 1 | 2 2 | 11 | | 0.921000 |
|
||
| 1 1 | 3 2 | 12 | | 0.218459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 2.1062 %
|
||
|
||
||T1||/||T2|| : 6.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.319720 |
|
||
| 1 1 | 3 2 | 12 | | 0.923783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039066 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055836 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075409 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061947 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036242 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197880
|
||
|
||
|
||
Printed all double excitations greater than 0.029044
|
||
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= 0.222007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128997 3.510182
|
||
2 0.222006 6.041084
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.765810503567174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
|
||
|
||
||T1||/||T2|| : 9.0153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.894369 |
|
||
| 1 1 | 2 2 | 11 | | -0.307901 |
|
||
| 1 1 | 3 2 | 12 | | 0.259780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 1.4668 %
|
||
|
||
||T1||/||T2|| : 8.1920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251127 |
|
||
| 1 1 | 2 2 | 11 | | 0.921002 |
|
||
| 1 1 | 3 2 | 12 | | 0.218458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024234
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.128997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128995 3.510126
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.858821506338497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
|
||
|
||
||T1||/||T2|| : 9.0153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.894369 |
|
||
| 1 1 | 2 2 | 11 | | -0.307901 |
|
||
| 1 1 | 3 2 | 12 | | 0.259780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1800728698 4.9000320468
|
||
2 0.2860299965 7.7832721304
|
||
3 0.4502333409 12.2514724231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.807743389428255
|
||
@@ 2 2 -7.701786262756495
|
||
@@ 2 3 -7.537582918368860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9325 %
|
||
|
||
Double Excitation Contribution : 9.0675 %
|
||
|
||
||T1||/||T2|| : 3.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.873250 |
|
||
| 2 1 | 2 2 | 6 | | -0.379313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190717
|
||
|
||
Printed all double excitations greater than 0.060225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7164 %
|
||
|
||
Double Excitation Contribution : 8.2836 %
|
||
|
||
||T1||/||T2|| : 3.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.386269 |
|
||
| 2 1 | 2 2 | 6 | | 0.875609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191537
|
||
|
||
Printed all double excitations greater than 0.057562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9186 %
|
||
|
||
Double Excitation Contribution : 8.0814 %
|
||
|
||
||T1||/||T2|| : 3.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.956372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191748
|
||
|
||
Printed all double excitations greater than 0.056855
|
||
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= 0.450233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180073 4.900032
|
||
2 0.286030 7.783272
|
||
3 0.450233 12.251472
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.537582918386858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9325 %
|
||
|
||
Double Excitation Contribution : 9.0675 %
|
||
|
||
||T1||/||T2|| : 3.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.873250 |
|
||
| 2 1 | 2 2 | 6 | | -0.379313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190717
|
||
|
||
Printed all double excitations greater than 0.060225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7164 %
|
||
|
||
Double Excitation Contribution : 8.2836 %
|
||
|
||
||T1||/||T2|| : 3.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.386269 |
|
||
| 2 1 | 2 2 | 6 | | 0.875609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191537
|
||
|
||
Printed all double excitations greater than 0.057562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9186 %
|
||
|
||
Double Excitation Contribution : 8.0814 %
|
||
|
||
||T1||/||T2|| : 3.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.956372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191748
|
||
|
||
Printed all double excitations greater than 0.056855
|
||
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= 0.286030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180075 4.900080
|
||
2 0.286032 7.783324
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.701784355316986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9324 %
|
||
|
||
Double Excitation Contribution : 9.0676 %
|
||
|
||
||T1||/||T2|| : 3.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.873256 |
|
||
| 2 1 | 2 2 | 6 | | -0.379299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112030 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155866 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119820 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076173 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111952 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066571 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190717
|
||
|
||
Printed all double excitations greater than 0.060225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7167 %
|
||
|
||
Double Excitation Contribution : 8.2833 %
|
||
|
||
||T1||/||T2|| : 3.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.386255 |
|
||
| 2 1 | 2 2 | 6 | | 0.875617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076548 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111448 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136077 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131937 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057645 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191538
|
||
|
||
Printed all double excitations greater than 0.057561
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180076 4.900108
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.807740601445926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9344 %
|
||
|
||
Double Excitation Contribution : 9.0656 %
|
||
|
||
||T1||/||T2|| : 3.1671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.873268 |
|
||
| 2 1 | 2 2 | 6 | | -0.379298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112007 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155834 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119806 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076168 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111960 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066570 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190719
|
||
|
||
Printed all double excitations greater than 0.060218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1623390876 4.4174712856
|
||
2 0.2735504043 7.4436851516
|
||
3 0.4079402931 11.1006200507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.825477171638475
|
||
@@ 2 2 -7.714265854983495
|
||
@@ 2 3 -7.579875966144710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.835321 |
|
||
| 2 1 | 2 2 | 6 | | -0.502166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
|
||
|
||
||T1||/||T2|| : 7.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.518776 |
|
||
| 2 1 | 2 2 | 6 | | 0.825411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
|
||
|
||
||T1||/||T2|| : 7.4568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.225902 |
|
||
| 2 1 | 3 2 | 7 | | 0.962031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026583
|
||
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= 0.407940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162339 4.417471
|
||
2 0.273550 7.443685
|
||
3 0.407940 11.100620
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.579875966084359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.835321 |
|
||
| 2 1 | 2 2 | 6 | | -0.502166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
|
||
|
||
||T1||/||T2|| : 7.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.518776 |
|
||
| 2 1 | 2 2 | 6 | | 0.825411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
|
||
|
||
||T1||/||T2|| : 7.4568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.225902 |
|
||
| 2 1 | 3 2 | 7 | | 0.962031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026583
|
||
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= 0.273550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162337 4.417420
|
||
2 0.273548 7.443632
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.714267800376962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.835327 |
|
||
| 2 1 | 2 2 | 6 | | -0.502156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
|
||
|
||
||T1||/||T2|| : 7.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.518765 |
|
||
| 2 1 | 2 2 | 6 | | 0.825417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032867 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048988 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028016 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038057 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064926 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162336 4.417380
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.825480531797084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.835327 |
|
||
| 2 1 | 2 2 | 6 | | -0.502156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1800728698 4.9000320468
|
||
2 0.2860299965 7.7832721304
|
||
3 0.4502333409 12.2514724231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.807743389428255
|
||
@@ 3 2 -7.701786262756496
|
||
@@ 3 3 -7.537582918368860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9325 %
|
||
|
||
Double Excitation Contribution : 9.0675 %
|
||
|
||
||T1||/||T2|| : 3.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.873250 |
|
||
| 3 1 | 2 2 | 6 | | -0.379313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190717
|
||
|
||
Printed all double excitations greater than 0.060225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7164 %
|
||
|
||
Double Excitation Contribution : 8.2836 %
|
||
|
||
||T1||/||T2|| : 3.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.386269 |
|
||
| 3 1 | 2 2 | 6 | | 0.875609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191537
|
||
|
||
Printed all double excitations greater than 0.057562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9186 %
|
||
|
||
Double Excitation Contribution : 8.0814 %
|
||
|
||
||T1||/||T2|| : 3.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.956372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191748
|
||
|
||
Printed all double excitations greater than 0.056855
|
||
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= 0.450233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180073 4.900032
|
||
2 0.286030 7.783272
|
||
3 0.450233 12.251472
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.537582918386858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9325 %
|
||
|
||
Double Excitation Contribution : 9.0675 %
|
||
|
||
||T1||/||T2|| : 3.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.873250 |
|
||
| 3 1 | 2 2 | 6 | | -0.379313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190717
|
||
|
||
Printed all double excitations greater than 0.060225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7164 %
|
||
|
||
Double Excitation Contribution : 8.2836 %
|
||
|
||
||T1||/||T2|| : 3.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.386269 |
|
||
| 3 1 | 2 2 | 6 | | 0.875609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191537
|
||
|
||
Printed all double excitations greater than 0.057562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9186 %
|
||
|
||
Double Excitation Contribution : 8.0814 %
|
||
|
||
||T1||/||T2|| : 3.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.956372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191748
|
||
|
||
Printed all double excitations greater than 0.056855
|
||
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= 0.286030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180075 4.900080
|
||
2 0.286032 7.783324
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.701784355316986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9324 %
|
||
|
||
Double Excitation Contribution : 9.0676 %
|
||
|
||
||T1||/||T2|| : 3.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.873256 |
|
||
| 3 1 | 2 2 | 6 | | -0.379299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112030 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155866 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119820 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076173 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111952 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066571 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190717
|
||
|
||
Printed all double excitations greater than 0.060225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7167 %
|
||
|
||
Double Excitation Contribution : 8.2833 %
|
||
|
||
||T1||/||T2|| : 3.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.386255 |
|
||
| 3 1 | 2 2 | 6 | | 0.875617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076548 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111448 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136077 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131937 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057645 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.191538
|
||
|
||
Printed all double excitations greater than 0.057561
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180076 4.900108
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.807740601445926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9344 %
|
||
|
||
Double Excitation Contribution : 9.0656 %
|
||
|
||
||T1||/||T2|| : 3.1671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.873268 |
|
||
| 3 1 | 2 2 | 6 | | -0.379298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112007 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155834 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119806 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076168 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111960 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066570 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190719
|
||
|
||
Printed all double excitations greater than 0.060218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1623390876 4.4174712856
|
||
2 0.2735504043 7.4436851516
|
||
3 0.4079402931 11.1006200507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.825477171638474
|
||
@@ 3 2 -7.714265854983497
|
||
@@ 3 3 -7.579875966144710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.835321 |
|
||
| 3 1 | 2 2 | 6 | | -0.502166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
|
||
|
||
||T1||/||T2|| : 7.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.518776 |
|
||
| 3 1 | 2 2 | 6 | | 0.825411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
|
||
|
||
||T1||/||T2|| : 7.4568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.225902 |
|
||
| 3 1 | 3 2 | 7 | | 0.962031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026583
|
||
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= 0.407940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162339 4.417471
|
||
2 0.273550 7.443685
|
||
3 0.407940 11.100620
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.579875966084359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.835321 |
|
||
| 3 1 | 2 2 | 6 | | -0.502166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
|
||
|
||
||T1||/||T2|| : 7.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.518776 |
|
||
| 3 1 | 2 2 | 6 | | 0.825411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
|
||
|
||
||T1||/||T2|| : 7.4568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.225902 |
|
||
| 3 1 | 3 2 | 7 | | 0.962031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026583
|
||
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= 0.273550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162337 4.417420
|
||
2 0.273548 7.443632
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.714267800376962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.835327 |
|
||
| 3 1 | 2 2 | 6 | | -0.502156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
|
||
|
||
||T1||/||T2|| : 7.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.518765 |
|
||
| 3 1 | 2 2 | 6 | | 0.825417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032867 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048988 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028016 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038057 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064926 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162336 4.417380
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.825480531797084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
|
||
|
||
||T1||/||T2|| : 7.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.835327 |
|
||
| 3 1 | 2 2 | 6 | | -0.502156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.707956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4338489196 11.8056296401
|
||
2 0.6053597775 16.4726774897
|
||
3 0.7058519834 19.2072095157
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.553967339668164
|
||
@@ 4 2 -7.382456481801118
|
||
@@ 4 3 -7.281964275857415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3648 %
|
||
|
||
Double Excitation Contribution : 10.6352 %
|
||
|
||
||T1||/||T2|| : 2.8988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068880 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068880 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084164 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108638 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150799 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123957 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070787 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.189066
|
||
|
||
Printed all double excitations greater than 0.065223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2554 %
|
||
|
||
Double Excitation Contribution : 98.7446 %
|
||
|
||
||T1||/||T2|| : 0.1128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.112042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513350 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453360 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237072 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453360 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291943 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.022409
|
||
|
||
Printed all double excitations greater than 0.198741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.635717 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.295806 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635717 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.295806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.705852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433849 11.805631
|
||
2 0.605361 16.472711
|
||
3 0.705853 19.207243
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.281963045828214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3648 %
|
||
|
||
Double Excitation Contribution : 10.6352 %
|
||
|
||
||T1||/||T2|| : 2.8988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068880 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068880 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084164 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108638 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150799 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123958 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070787 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.189066
|
||
|
||
Printed all double excitations greater than 0.065223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2554 %
|
||
|
||
Double Excitation Contribution : 98.7446 %
|
||
|
||
||T1||/||T2|| : 0.1128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.112042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513350 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453360 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237072 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453360 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291943 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.022409
|
||
|
||
Printed all double excitations greater than 0.198741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.635717 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.295806 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635717 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.295806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433851 11.805674
|
||
2 0.605417 16.474247
|
||
|
||
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.382398805084298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3655 %
|
||
|
||
Double Excitation Contribution : 10.6345 %
|
||
|
||
||T1||/||T2|| : 2.8989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068864 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068864 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084153 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108643 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150803 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123962 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070788 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.189067
|
||
|
||
Printed all double excitations greater than 0.065221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2548 %
|
||
|
||
Double Excitation Contribution : 98.7452 %
|
||
|
||
||T1||/||T2|| : 0.1127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.112012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513344 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453358 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237105 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453358 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291922 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.022403
|
||
|
||
Printed all double excitations greater than 0.198741
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433853 11.805741
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.553963241528451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3655 %
|
||
|
||
Double Excitation Contribution : 10.6345 %
|
||
|
||
||T1||/||T2|| : 2.8989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068864 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068864 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084153 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108643 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150803 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123962 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070788 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.189067
|
||
|
||
Printed all double excitations greater than 0.065221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4348268555 11.8322406301
|
||
2 0.5868680547 15.9694921175
|
||
3 0.7108315219 19.3427096522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.552989403751486
|
||
@@ 4 2 -7.400948204541355
|
||
@@ 4 3 -7.276984737316034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
|
||
|
||
||T1||/||T2|| : 7.0330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 99.9951 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.498894 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456156 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252551 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456155 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337258 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 99.7881 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.045812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.634066 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292433 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.634066 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009162
|
||
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
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= 0.710832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434827 11.832240
|
||
2 0.586869 15.969525
|
||
3 0.710833 19.342743
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.276983514671718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
|
||
|
||
||T1||/||T2|| : 7.0330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 99.9951 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.498894 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456156 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252551 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456155 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337258 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 99.7881 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.045812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.634066 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292433 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.634066 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009162
|
||
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
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= 0.586869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434824 11.832175
|
||
2 0.586938 15.971406
|
||
|
||
Converged root to diff. -0.000069 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.400877884475435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
|
||
|
||
||T1||/||T2|| : 7.0330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 99.9951 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.498883 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456149 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252585 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456149 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337231 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434822 11.832101
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.552994541676047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
|
||
|
||
||T1||/||T2|| : 7.0330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028154
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9523585320
|
||
Total MP2 energy: -7.9788149683
|
||
Total CC2 energy: -7.9789120337
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1505002 | 4.09532 | 33030.972 | 96.45 |
|
||
| ^1A1 | 2 | 0.2560396 | 6.96719 | 56194.200 | 97.16 |
|
||
| ^1A1 | 3 | 0.2892853 | 7.87185 | 63490.779 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1316037 | 3.58112 | 28883.682 | 99.50 |
|
||
| ^3A1 | 2 | 0.2254051 | 6.13359 | 49470.705 | 99.38 |
|
||
| ^3A1 | 3 | 0.2893399 | 7.87334 | 63502.769 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1889400 | 5.14132 | 41467.544 | 95.70 |
|
||
| ^1B1 | 2 | 0.2938456 | 7.99595 | 64491.664 | 96.26 |
|
||
| ^1B1 | 3 | 0.4598916 | 12.51429 | 100934.537 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1670607 | 4.54595 | 36665.576 | 99.47 |
|
||
| ^3B1 | 2 | 0.2793571 | 7.60169 | 61311.805 | 99.18 |
|
||
| ^3B1 | 3 | 0.4140466 | 11.26678 | 90872.726 | 99.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1889400 | 5.14132 | 41467.544 | 95.70 |
|
||
| ^1B2 | 2 | 0.2938456 | 7.99595 | 64491.664 | 96.26 |
|
||
| ^1B2 | 3 | 0.4598916 | 12.51429 | 100934.537 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1670607 | 4.54595 | 36665.576 | 99.47 |
|
||
| ^3B2 | 2 | 0.2793571 | 7.60169 | 61311.805 | 99.18 |
|
||
| ^3B2 | 3 | 0.4140466 | 11.26678 | 90872.726 | 99.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4461766 | 12.14108 | 97924.435 | 95.56 |
|
||
| ^1A2 | 2 | 0.7284724 | 19.82274 | 159881.202 | 0.19 |
|
||
| ^1A2 | 3 | 0.8668751 | 23.58887 | 190257.089 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4438490 | 12.07774 | 97413.584 | 99.41 |
|
||
| ^3A2 | 2 | 0.7278698 | 19.80634 | 159748.956 | 0.00 |
|
||
| ^3A2 | 3 | 0.8668758 | 23.58889 | 190257.238 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8284118484
|
||
2 ^1A1 -7.7228724187
|
||
3 ^1A1 -7.6896267547
|
||
1 ^3A1 -7.8473082942
|
||
2 ^3A1 -7.7535069133
|
||
3 ^3A1 -7.6895721272
|
||
1 ^1B1 -7.7899720001
|
||
2 ^1B1 -7.6850663892
|
||
3 ^1B1 -7.5190204382
|
||
1 ^3B1 -7.8118513757
|
||
2 ^3B1 -7.6995548906
|
||
3 ^3B1 -7.5648654257
|
||
1 ^1B2 -7.7899720001
|
||
2 ^1B2 -7.6850663892
|
||
3 ^1B2 -7.5190204382
|
||
1 ^3B2 -7.8118513757
|
||
2 ^3B2 -7.6995548906
|
||
3 ^3B2 -7.5648654257
|
||
1 ^1A2 -7.5327354720
|
||
2 ^1A2 -7.2504396722
|
||
3 ^1A2 -7.1120369435
|
||
1 ^3A2 -7.5350630819
|
||
2 ^3A2 -7.2510422271
|
||
3 ^3A2 -7.1120362642
|
||
|
||
|
||
Total SCF energy: -7.9523585320
|
||
Total RSTAR energy: -7.9789120337
|
||
Total CCSD energy: -7.9877907569
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1418024 | 3.85864 | 31122.030 | 91.63 |
|
||
| ^1A1 | 2 | 0.2468025 | 6.71584 | 54166.879 | 92.93 |
|
||
| ^1A1 | 3 | 0.2829523 | 7.69952 | 62100.844 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1289457 | 3.50879 | 28300.309 | 98.79 |
|
||
| ^3A1 | 2 | 0.2219621 | 6.03990 | 48715.047 | 98.54 |
|
||
| ^3A1 | 3 | 0.2824355 | 7.68546 | 61987.422 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1801010 | 4.90080 | 39527.590 | 90.98 |
|
||
| ^1B1 | 2 | 0.2860694 | 7.78434 | 62784.974 | 91.76 |
|
||
| ^1B1 | 3 | 0.4502282 | 12.25133 | 98813.674 | 91.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1623361 | 4.41739 | 35628.659 | 98.42 |
|
||
| ^3B1 | 2 | 0.2735536 | 7.44377 | 60038.081 | 98.08 |
|
||
| ^3B1 | 3 | 0.4079368 | 11.10052 | 89531.774 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1801010 | 4.90080 | 39527.590 | 90.98 |
|
||
| ^1B2 | 2 | 0.2860694 | 7.78434 | 62784.974 | 91.76 |
|
||
| ^1B2 | 3 | 0.4502282 | 12.25133 | 98813.674 | 91.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1623361 | 4.41739 | 35628.659 | 98.42 |
|
||
| ^3B2 | 2 | 0.2735536 | 7.44377 | 60038.081 | 98.08 |
|
||
| ^3B2 | 3 | 0.4079368 | 11.10052 | 89531.774 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4338914 | 11.80679 | 95228.163 | 89.44 |
|
||
| ^1A2 | 2 | 0.6074419 | 16.52934 | 133318.093 | 1.24 |
|
||
| ^1A2 | 3 | 0.7079560 | 19.26446 | 155378.375 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4348138 | 11.83189 | 95430.604 | 98.03 |
|
||
| ^3A2 | 2 | 0.5889471 | 16.02607 | 129258.945 | 0.00 |
|
||
| ^3A2 | 3 | 0.7129298 | 19.39981 | 156470.003 | 0.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8459883529
|
||
2 ^1A1 -7.7409882940
|
||
3 ^1A1 -7.7048384905
|
||
1 ^3A1 -7.8588450602
|
||
2 ^3A1 -7.7658286689
|
||
3 ^3A1 -7.7053552792
|
||
1 ^1B1 -7.8076898053
|
||
2 ^1B1 -7.7017213643
|
||
3 ^1B1 -7.5375625247
|
||
1 ^3B1 -7.8254546383
|
||
2 ^3B1 -7.7142371308
|
||
3 ^3B1 -7.5798539743
|
||
1 ^1B2 -7.8076898053
|
||
2 ^1B2 -7.7017213643
|
||
3 ^1B2 -7.5375625247
|
||
1 ^3B2 -7.8254546383
|
||
2 ^3B2 -7.7142371308
|
||
3 ^3B2 -7.5798539743
|
||
1 ^1A2 -7.5538993145
|
||
2 ^1A2 -7.3803488221
|
||
3 ^1A2 -7.2798347845
|
||
1 ^3A2 -7.5529769262
|
||
2 ^3A2 -7.3988436644
|
||
3 ^3A2 -7.2748609592
|
||
|
||
|
||
Total SCF energy: -7.9523585320
|
||
Total RSTAR energy: -7.9877907569
|
||
Total CC3 energy: -7.9878162593
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1417380 | 3.85689 | 31107.885 | 91.57 |
|
||
| ^1A1 | 2 | 0.2468106 | 6.71606 | 54168.657 | 92.89 |
|
||
| ^1A1 | 3 | 0.2829479 | 7.69940 | 62099.876 | 92.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1289948 | 3.51013 | 28311.076 | 98.78 |
|
||
| ^3A1 | 2 | 0.2220058 | 6.04108 | 48724.631 | 98.53 |
|
||
| ^3A1 | 3 | 0.2824375 | 7.68551 | 61987.858 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1800757 | 4.90011 | 39522.038 | 90.93 |
|
||
| ^1B1 | 2 | 0.2860319 | 7.78332 | 62776.746 | 91.72 |
|
||
| ^1B1 | 3 | 0.4502333 | 12.25147 | 98814.796 | 91.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1623357 | 4.41738 | 35628.574 | 98.41 |
|
||
| ^3B1 | 2 | 0.2735485 | 7.44363 | 60036.947 | 98.07 |
|
||
| ^3B1 | 3 | 0.4079403 | 11.10062 | 89532.545 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1800757 | 4.90011 | 39522.038 | 90.93 |
|
||
| ^1B2 | 2 | 0.2860319 | 7.78332 | 62776.746 | 91.72 |
|
||
| ^1B2 | 3 | 0.4502333 | 12.25147 | 98814.796 | 91.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1623357 | 4.41738 | 35628.574 | 98.41 |
|
||
| ^3B2 | 2 | 0.2735485 | 7.44363 | 60036.947 | 98.07 |
|
||
| ^3B2 | 3 | 0.4079403 | 11.10062 | 89532.545 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4338530 | 11.80574 | 95219.730 | 89.37 |
|
||
| ^1A2 | 2 | 0.6054175 | 16.47425 | 132873.771 | 1.25 |
|
||
| ^1A2 | 3 | 0.7058532 | 19.20724 | 154916.872 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4348217 | 11.83210 | 95432.335 | 98.02 |
|
||
| ^3A2 | 2 | 0.5869384 | 15.97141 | 128818.082 | 0.00 |
|
||
| ^3A2 | 3 | 0.7108327 | 19.34274 | 156009.753 | 0.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8460783060
|
||
2 ^1A1 -7.7410056961
|
||
3 ^1A1 -7.7048684027
|
||
1 ^3A1 -7.8588215063
|
||
2 ^3A1 -7.7658105036
|
||
3 ^3A1 -7.7053787958
|
||
1 ^1B1 -7.8077406014
|
||
2 ^1B1 -7.7017843553
|
||
3 ^1B1 -7.5375829184
|
||
1 ^3B1 -7.8254805318
|
||
2 ^3B1 -7.7142678004
|
||
3 ^3B1 -7.5798759661
|
||
1 ^1B2 -7.8077406014
|
||
2 ^1B2 -7.7017843553
|
||
3 ^1B2 -7.5375829184
|
||
1 ^3B2 -7.8254805318
|
||
2 ^3B2 -7.7142678004
|
||
3 ^3B2 -7.5798759661
|
||
1 ^1A2 -7.5539632415
|
||
2 ^1A2 -7.3823988051
|
||
3 ^1A2 -7.2819630458
|
||
1 ^3A2 -7.5529945417
|
||
2 ^3A2 -7.4008778845
|
||
3 ^3A2 -7.2769835147
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 182.589 27.709
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:36 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 3 seconds
|
||
Total wall time used in DALTON: 27.76 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:36 2019
|
||
Host name : nazare063.cluster
|