8189 lines
337 KiB
Plaintext
8189 lines
337 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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|
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NOTE:
|
||
|
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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,
|
||
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,
|
||
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
|
||
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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|
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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)
|
||
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 17:18:39 2019
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Host name : nazare064.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
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 1.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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|
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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
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
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"
|
||
|
||
Atomic type no. 2
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||
--------------------
|
||
Nuclear charge: 1.00000
|
||
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
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.15072478 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
|
||
|
||
|
||
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 : 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.355351 0.000000 1.000000 0.000000
|
||
IC 0.355351 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1422194.98 MHz ( 47.439318 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213
|
||
|
||
|
||
|
||
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: 0.04 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
|
||
-2.600267 -0.480772 -0.151549 -0.071412
|
||
|
||
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 17:18:39 2019
|
||
Host name : nazare064.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.42401734250 1.04D+00 -7.42D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.805566
|
||
@ MULPOP Li 0.46; H -0.46;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.48872850826 2.25D-01 -6.47D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.858816
|
||
@ MULPOP Li -0.67; H 0.67;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.49665362899 6.20D-02 -7.93D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.867328
|
||
@ MULPOP Li -0.93; H 0.93;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.49849731576 2.82D-02 -1.84D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.868550
|
||
@ MULPOP Li -0.96; H 0.96;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.49913040689 6.79D-03 -6.33D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.868864
|
||
@ MULPOP Li -0.97; H 0.97;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.49917645039 1.45D-03 -4.60D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.868878
|
||
@ MULPOP Li -0.97; H 0.97;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.49917839938 1.14D-04 -1.95D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.868904
|
||
@ MULPOP Li -0.97; H 0.97;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.49917840478 1.35D-05 -5.40D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.868905
|
||
@ MULPOP Li -0.97; H 0.97;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.49917840483 1.79D-06 -4.90D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.868906
|
||
@ MULPOP Li -0.97; H 0.97;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.49917840483 3.72D-07 -8.60D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -7.499178404829 3.72D-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 -2.63733808 -0.29471246 0.00097525 0.08876938 0.13411018
|
||
0.35030371 0.36959419 0.64793686 0.81747066 1.63129507
|
||
3.29096513
|
||
|
||
2 B1 0.04373098 0.16495240 0.36880107 1.57076713
|
||
|
||
3 B2 0.04373098 0.16495240 0.36880107 1.57076713
|
||
|
||
4 A2 0.36959419
|
||
|
||
E(LUMO) : 0.00097525 au (symmetry 1)
|
||
- E(HOMO) : -0.29471246 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.29568771 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.499178404829
|
||
@ Nuclear repulsion: 2.500000000000
|
||
@ Electronic energy: -9.999178404829
|
||
|
||
@ Final gradient norm: 0.000000372181
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:18:39 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 1.0131 0.0768 -0.0577 0.0999 -0.1369 0.0618 0.0000
|
||
2 Li :s 0.0832 1.1233 -0.0616 0.3336 -0.7742 0.2834 0.0000
|
||
3 Li :s -0.0250 -0.0871 0.8834 -0.6116 1.5558 0.1817 -0.0000
|
||
4 Li :pz 0.0393 0.6479 -0.2893 0.6798 0.7702 -0.0703 0.0000
|
||
5 Li :pz -0.0028 -0.1111 -0.4403 -1.1333 -0.3019 0.1217 -0.0000
|
||
6 Li :dxx 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 -0.5000
|
||
7 Li :dyy 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 0.5000
|
||
8 Li :dzz 0.0099 -0.0063 -0.0041 0.0231 -0.1759 0.4795 -0.0000
|
||
9 H :s 0.1408 0.9220 -0.2460 0.2482 -0.1586 0.2794 -0.0000
|
||
10 H :s -0.1976 -0.9160 0.1236 -0.2358 -0.2769 -0.4707 -0.0000
|
||
11 H :pz -0.0157 -0.0208 0.0182 -0.0275 0.0450 -0.0256 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.2135 -0.1520 -3.7010 5.6572
|
||
2 Li :s -1.9933 -0.2965 -10.6954 12.3201
|
||
3 Li :s -0.6418 0.4037 1.3428 -1.4147
|
||
4 Li :pz 0.5977 -0.1011 -2.7735 2.8162
|
||
5 Li :pz -0.2327 -0.2615 0.4984 -0.4837
|
||
6 Li :dxx 0.7143 -0.4512 1.4201 -1.6167
|
||
7 Li :dyy 0.7143 -0.4512 1.4201 -1.6167
|
||
8 Li :dzz 0.9268 -0.3817 0.7165 -1.1882
|
||
9 H :s -0.7449 -2.6577 -0.2255 -0.6408
|
||
10 H :s 0.1704 4.0346 6.1591 -6.3966
|
||
11 H :pz -0.0793 0.0785 1.1702 0.7740
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.1013 -1.2749 0.1156 -0.5454
|
||
2 Li :px 0.9297 0.8897 -0.0271 0.2431
|
||
3 Li :dxz -0.0581 0.0833 0.9961 -0.2879
|
||
4 H :px 0.0208 0.0033 -0.0042 1.1285
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.1013 -1.2749 0.1156 -0.5454
|
||
2 Li :py 0.9297 0.8897 -0.0271 0.2431
|
||
3 Li :dyz -0.0581 0.0833 0.9961 -0.2879
|
||
4 H :py 0.0208 0.0033 -0.0042 1.1285
|
||
|
||
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 17:18:39 2019
|
||
Host name : nazare064.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| 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 : -7.5345725084701778
|
||
Iter. 1: Coupled cluster CC2 energy : -7.5345707352626361
|
||
Iter. 2: Coupled cluster CC2 energy : -7.5347133735862855
|
||
Iter. 3: Coupled cluster CC2 energy : -7.5347224130411616
|
||
Iter. 4: Coupled cluster CC2 energy : -7.5347176596218786
|
||
Iter. 5: Coupled cluster CC2 energy : -7.5347188097369759
|
||
Iter. 6: Coupled cluster CC2 energy : -7.5347189133472954
|
||
Iter. 7: Coupled cluster CC2 energy : -7.5347187838123491
|
||
Iter. 8: Coupled cluster CC2 energy : -7.5347187841297547
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.534718784130
|
||
Final 2-norm of the CC vector function: 1.07716043D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.4991784048
|
||
|
||
Total MP2 energy: -7.5345725085
|
||
|
||
Total CC2 energy: -7.5347187841
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.0991426403 2.6978084759
|
||
2 0.2290130303 6.2317615556
|
||
3 0.2451076499 6.6697184329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.435576143861825
|
||
@@ 1 2 -7.305705753866525
|
||
@@ 1 3 -7.289611134279584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2149 %
|
||
|
||
Double Excitation Contribution : 2.7851 %
|
||
|
||
||T1||/||T2|| : 5.9081
|
||
|
||
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 | | 0.902071 |
|
||
| 1 1 | 3 2 | 12 | | -0.342137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.076268 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.086445 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.070803 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.051807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.197195
|
||
|
||
Printed all double excitations greater than 0.033377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0475 %
|
||
|
||
Double Excitation Contribution : 2.9525 %
|
||
|
||
||T1||/||T2|| : 5.7332
|
||
|
||
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 | | 0.198888 |
|
||
| 1 1 | 2 2 | 11 | | 0.964387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.045515 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.104370 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037861 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.052372 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.069598 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.043811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.197025
|
||
|
||
Printed all double excitations greater than 0.034366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9548 %
|
||
|
||
Double Excitation Contribution : 4.0452 %
|
||
|
||
||T1||/||T2|| : 4.8704
|
||
|
||
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 | | 0.332938 |
|
||
| 1 1 | 3 2 | 12 | | 0.915025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.047759 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054018 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.097407 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.096537 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.069971 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.060314 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.048189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.195913
|
||
|
||
Printed all double excitations greater than 0.040226
|
||
|
||
--------------------------
|
||
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 0.0762636513 2.0752395178
|
||
2 0.1995648824 5.4304366908
|
||
3 0.2424959403 6.5986502012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.458455132792466
|
||
@@ 1 2 -7.335153901694012
|
||
@@ 1 3 -7.292222843817108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0071 % / 0.3994 %
|
||
|
||
||T1||/||T2|| : 15.6519
|
||
|
||
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 | | 0.871766 |
|
||
| 1 1 | 2 2 | 11 | | -0.355163 |
|
||
| 1 1 | 3 2 | 12 | | -0.285248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.026565 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.012811 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032536 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.025569 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.021021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199593
|
||
|
||
|
||
Printed all double excitations greater than 0.012752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 0.6767 %
|
||
|
||
||T1||/||T2|| : 12.0805
|
||
|
||
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 | | 0.273197 |
|
||
| 1 1 | 2 2 | 11 | | 0.883779 |
|
||
| 1 1 | 3 2 | 12 | | -0.325100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052970 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.024764 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.036359 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.026477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 0.8548 %
|
||
|
||
||T1||/||T2|| : 10.7306
|
||
|
||
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 | | 0.381171 |
|
||
| 1 1 | 2 2 | 11 | | 0.202414 |
|
||
| 1 1 | 3 2 | 12 | | 0.890437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041470 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029360 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.020647 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.042890 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.034508 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.031012 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.020703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1540985971 4.1932361319
|
||
2 0.2544380552 6.9236116767
|
||
3 0.4330084104 11.7827582224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.380620187029522
|
||
@@ 2 2 -7.280280728965481
|
||
@@ 2 3 -7.101710373699220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8597 %
|
||
|
||
Double Excitation Contribution : 4.1403 %
|
||
|
||
||T1||/||T2|| : 4.8118
|
||
|
||
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 | | 0.870056 |
|
||
| 2 1 | 2 2 | 6 | | -0.448781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095021 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097453 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.077755 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.065002 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.047150 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042669 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.195816
|
||
|
||
Printed all double excitations greater than 0.040695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3587 %
|
||
|
||
Double Excitation Contribution : 3.6413 %
|
||
|
||
||T1||/||T2|| : 5.1442
|
||
|
||
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 | | 0.443296 |
|
||
| 2 1 | 2 2 | 6 | | 0.875517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055539 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.072191 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.041092 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047213 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.071399 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069584 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.074270 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.045845 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.046218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0266 %
|
||
|
||
Double Excitation Contribution : 2.9734 %
|
||
|
||
||T1||/||T2|| : 5.7124
|
||
|
||
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 | | -0.984892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.044420 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.040319 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.054422 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.077893 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.054938 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.075960 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.197004
|
||
|
||
Printed all double excitations greater than 0.034487
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1184085266 3.2220599099
|
||
2 0.2397778127 6.5246861876
|
||
3 0.3882095488 10.5637191865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.416310257572778
|
||
@@ 2 2 -7.294940971385647
|
||
@@ 2 3 -7.146509235326330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 0.3947 %
|
||
|
||
||T1||/||T2|| : 15.7956
|
||
|
||
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 | | 0.762481 |
|
||
| 2 1 | 2 2 | 6 | | -0.619440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023115 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.029948 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021981 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.024508 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199600
|
||
|
||
|
||
Printed all double excitations greater than 0.012636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 0.8854 %
|
||
|
||
||T1||/||T2|| : 10.5531
|
||
|
||
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 | | 0.632656 |
|
||
| 2 1 | 2 2 | 6 | | 0.757883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.035311 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041649 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028121 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030667 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021480 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028638 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032603 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022337 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 0.5162 %
|
||
|
||
||T1||/||T2|| : 13.8151
|
||
|
||
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 | | -0.975460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.015228 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033609 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.033850 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.028577 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024649 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.019299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014439
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1540985971 4.1932361319
|
||
2 0.2544380552 6.9236116767
|
||
3 0.4330084104 11.7827582224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.380620187029521
|
||
@@ 3 2 -7.280280728965481
|
||
@@ 3 3 -7.101710373699220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8597 %
|
||
|
||
Double Excitation Contribution : 4.1403 %
|
||
|
||
||T1||/||T2|| : 4.8118
|
||
|
||
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 | | 0.870056 |
|
||
| 3 1 | 2 2 | 6 | | -0.448781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095021 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097453 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.077755 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.065002 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.047150 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042669 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.195816
|
||
|
||
Printed all double excitations greater than 0.040695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3587 %
|
||
|
||
Double Excitation Contribution : 3.6413 %
|
||
|
||
||T1||/||T2|| : 5.1442
|
||
|
||
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 | | 0.443296 |
|
||
| 3 1 | 2 2 | 6 | | 0.875517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055539 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.072191 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.041092 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047213 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.071399 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069584 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.074270 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.045845 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.046218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0266 %
|
||
|
||
Double Excitation Contribution : 2.9734 %
|
||
|
||
||T1||/||T2|| : 5.7124
|
||
|
||
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 | | -0.984892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.044420 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.040319 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.054422 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.077893 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.054938 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.075960 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.197004
|
||
|
||
Printed all double excitations greater than 0.034487
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1184085266 3.2220599099
|
||
2 0.2397778127 6.5246861876
|
||
3 0.3882095488 10.5637191865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.416310257572778
|
||
@@ 3 2 -7.294940971385645
|
||
@@ 3 3 -7.146509235326331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 0.3947 %
|
||
|
||
||T1||/||T2|| : 15.7956
|
||
|
||
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 | | 0.762481 |
|
||
| 3 1 | 2 2 | 6 | | -0.619440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023115 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.029948 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021981 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.024508 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199600
|
||
|
||
|
||
Printed all double excitations greater than 0.012636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 0.8854 %
|
||
|
||
||T1||/||T2|| : 10.5531
|
||
|
||
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 | | 0.632656 |
|
||
| 3 1 | 2 2 | 6 | | 0.757883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.035311 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041649 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028121 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030667 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021480 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028638 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032603 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022337 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 0.5162 %
|
||
|
||
||T1||/||T2|| : 13.8151
|
||
|
||
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 | | -0.975460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.015228 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033609 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.033850 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.028577 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024649 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.019299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014439
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4091768107 11.1342674046
|
||
2 0.6778843653 18.4461719133
|
||
3 0.7981083009 21.7176316167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.125541973473379
|
||
@@ 4 2 -6.856834418858551
|
||
@@ 4 3 -6.736610483237882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0931 %
|
||
|
||
Double Excitation Contribution : 4.9069 %
|
||
|
||
||T1||/||T2|| : 4.4022
|
||
|
||
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 | | 0.975151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.062681 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.057886 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.057886 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.070965 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.083981 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.085355 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.088474 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.063647 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.049648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3347 %
|
||
|
||
Double Excitation Contribution : 99.6653 %
|
||
|
||
||T1||/||T2|| : 0.0579
|
||
|
||
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 | | 0.057852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
Printed all single excitations greater than 0.011570
|
||
|
||
Printed all double excitations greater than 0.199665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7176 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.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4044001370 11.0042875017
|
||
2 0.6768868725 18.4190287532
|
||
3 0.7981113530 21.7177146688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.130318647158743
|
||
@@ 4 2 -6.857831911668388
|
||
@@ 4 3 -6.736607431130835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 0.5031 %
|
||
|
||
||T1||/||T2|| : 13.9995
|
||
|
||
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 | | 0.997454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.031059 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.036388 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.030778 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028222 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.023615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199492
|
||
|
||
|
||
Printed all double excitations greater than 0.014250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9968 %
|
||
|
||
||T1||/||T2|| : 0.0057
|
||
|
||
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 | | -0.005694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001139
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
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 : -7.5347187841297547
|
||
Iter. 1: Coupled cluster CCSD energy : -7.5429449298736007
|
||
Iter. 2: Coupled cluster CCSD energy : -7.5467509138249973
|
||
Iter. 3: Coupled cluster CCSD energy : -7.5469092933080608
|
||
Iter. 4: Coupled cluster CCSD energy : -7.5469916113634072
|
||
Iter. 5: Coupled cluster CCSD energy : -7.5469961250293434
|
||
Iter. 6: Coupled cluster CCSD energy : -7.5470054823775001
|
||
Iter. 7: Coupled cluster CCSD energy : -7.5470105533323384
|
||
Iter. 8: Coupled cluster CCSD energy : -7.5470096963748725
|
||
Iter. 9: Coupled cluster CCSD energy : -7.5470096452203208
|
||
Iter. 10: Coupled cluster CCSD energy : -7.5470095600626488
|
||
Iter. 11: Coupled cluster CCSD energy : -7.5470095386014524
|
||
Iter. 12: Coupled cluster CCSD energy : -7.5470095451890158
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.547009545189
|
||
Final 2-norm of the CC vector function: 5.40457503D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.4991784048
|
||
|
||
Total RSTAR energy: -7.5347187841
|
||
|
||
Total CCSD energy: -7.5470095452
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.0922944527 2.5114598122
|
||
2 0.2200370113 5.9875116553
|
||
3 0.2386936585 6.4951848489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.454715092513262
|
||
@@ 1 2 -7.326972533872413
|
||
@@ 1 3 -7.308315886726643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2332 %
|
||
|
||
Double Excitation Contribution : 8.7668 %
|
||
|
||
||T1||/||T2|| : 3.2259
|
||
|
||
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 | | 0.874976 |
|
||
| 1 1 | 3 2 | 12 | | -0.326422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.128454 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.165205 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121551 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083789 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.191032
|
||
|
||
Printed all double excitations greater than 0.059218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2166 %
|
||
|
||
Double Excitation Contribution : 8.7834 %
|
||
|
||
||T1||/||T2|| : 3.2226
|
||
|
||
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 | | 0.931210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.113563 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.169635 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095269 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120149 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.191015
|
||
|
||
Printed all double excitations greater than 0.059274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6374 %
|
||
|
||
Double Excitation Contribution : 9.3626 %
|
||
|
||
||T1||/||T2|| : 3.1114
|
||
|
||
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 | | 0.336694 |
|
||
| 1 1 | 3 2 | 12 | | 0.880040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.064458 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.073483 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.132093 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065712 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145020 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112863 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097321 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.190407
|
||
|
||
Printed all double excitations greater than 0.061197
|
||
|
||
--------------------------
|
||
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 0.0772162026 2.1011597556
|
||
2 0.1955353706 5.3207880958
|
||
3 0.2368611314 6.4453192515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.469793342610778
|
||
@@ 1 2 -7.351474174596182
|
||
@@ 1 3 -7.310148413766884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0080 % / 1.0484 %
|
||
|
||
||T1||/||T2|| : 9.6776
|
||
|
||
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 | | 0.877893 |
|
||
| 1 1 | 2 2 | 11 | | -0.331299 |
|
||
| 1 1 | 3 2 | 12 | | -0.290741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046899 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048171 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043200 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 2.0751 %
|
||
|
||
||T1||/||T2|| : 6.8649
|
||
|
||
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 | | 0.230401 |
|
||
| 1 1 | 2 2 | 11 | | 0.895252 |
|
||
| 1 1 | 3 2 | 12 | | -0.308723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.092878 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029077 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044904 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051406 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0057 % / 2.4325 %
|
||
|
||
||T1||/||T2|| : 6.3256
|
||
|
||
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 | | 0.373178 |
|
||
| 1 1 | 2 2 | 11 | | 0.203471 |
|
||
| 1 1 | 3 2 | 12 | | 0.885209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055581 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.066207 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.034825 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072338 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055644 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049211 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1446087156 3.9350033210
|
||
2 0.2480171998 6.7488913138
|
||
3 0.4224486340 11.4954120897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.402400829564818
|
||
@@ 2 2 -7.298992345411565
|
||
@@ 2 3 -7.124560911153742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8426 %
|
||
|
||
Double Excitation Contribution : 11.1574 %
|
||
|
||
||T1||/||T2|| : 2.8218
|
||
|
||
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 | | 0.834780 |
|
||
| 2 1 | 2 2 | 6 | | -0.437246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.148680 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157808 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.113356 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101282 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105745 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.091273 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.081074 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.188513
|
||
|
||
Printed all double excitations greater than 0.066805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2976 %
|
||
|
||
Double Excitation Contribution : 9.7024 %
|
||
|
||
||T1||/||T2|| : 3.0507
|
||
|
||
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 | | 0.438971 |
|
||
| 2 1 | 2 2 | 6 | | 0.842565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.066582 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.092376 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074408 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.062619 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.141326 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131991 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118045 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077255 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.190050
|
||
|
||
Printed all double excitations greater than 0.062297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6467 %
|
||
|
||
Double Excitation Contribution : 10.3533 %
|
||
|
||
||T1||/||T2|| : 2.9426
|
||
|
||
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 | | -0.946163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.135796 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.178255 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.103707 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127204 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.133816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.189364
|
||
|
||
Printed all double excitations greater than 0.064353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1173888223 3.1943123452
|
||
2 0.2343142334 6.3760146309
|
||
3 0.3824638553 10.4073709140
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.429620722903381
|
||
@@ 2 2 -7.312695311787952
|
||
@@ 2 3 -7.164545689852333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.5631 %
|
||
|
||
||T1||/||T2|| : 7.9241
|
||
|
||
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 | | 0.773339 |
|
||
| 2 1 | 2 2 | 6 | | -0.599227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.051753 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059681 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040542 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041956 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040461 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030108 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 2.4321 %
|
||
|
||
||T1||/||T2|| : 6.3289
|
||
|
||
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 | | 0.598560 |
|
||
| 2 1 | 2 2 | 6 | | 0.775618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.055058 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061823 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042263 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046178 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047528 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.052978 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059810 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039047 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038099 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197549
|
||
|
||
|
||
Printed all double excitations greater than 0.031214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.4331 %
|
||
|
||
||T1||/||T2|| : 6.3262
|
||
|
||
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 | | -0.968493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.089041 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.078392 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051629 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043381 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1446087156 3.9350033210
|
||
2 0.2480171998 6.7488913138
|
||
3 0.4224486340 11.4954120897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.402400829564815
|
||
@@ 3 2 -7.298992345411565
|
||
@@ 3 3 -7.124560911153743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8426 %
|
||
|
||
Double Excitation Contribution : 11.1574 %
|
||
|
||
||T1||/||T2|| : 2.8218
|
||
|
||
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 | | 0.834780 |
|
||
| 3 1 | 2 2 | 6 | | -0.437246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.148680 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157808 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.113356 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101282 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105745 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.091273 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.081074 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.188513
|
||
|
||
Printed all double excitations greater than 0.066805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2976 %
|
||
|
||
Double Excitation Contribution : 9.7024 %
|
||
|
||
||T1||/||T2|| : 3.0507
|
||
|
||
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 | | 0.438971 |
|
||
| 3 1 | 2 2 | 6 | | 0.842565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.066582 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.092376 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074408 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.062619 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.141326 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131991 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118045 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077255 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.190050
|
||
|
||
Printed all double excitations greater than 0.062297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6467 %
|
||
|
||
Double Excitation Contribution : 10.3533 %
|
||
|
||
||T1||/||T2|| : 2.9426
|
||
|
||
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 | | -0.946163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.135796 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.178255 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.103707 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127204 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.133816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.189364
|
||
|
||
Printed all double excitations greater than 0.064353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1173888223 3.1943123452
|
||
2 0.2343142334 6.3760146309
|
||
3 0.3824638553 10.4073709140
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.429620722903381
|
||
@@ 3 2 -7.312695311787951
|
||
@@ 3 3 -7.164545689852334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.5631 %
|
||
|
||
||T1||/||T2|| : 7.9241
|
||
|
||
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 | | 0.773339 |
|
||
| 3 1 | 2 2 | 6 | | -0.599227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.051753 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059681 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040542 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041956 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040461 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030108 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 2.4321 %
|
||
|
||
||T1||/||T2|| : 6.3289
|
||
|
||
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 | | 0.598560 |
|
||
| 3 1 | 2 2 | 6 | | 0.775618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.055058 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061823 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042263 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046178 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047528 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.052978 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059810 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039047 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038099 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197549
|
||
|
||
|
||
Printed all double excitations greater than 0.031214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.4331 %
|
||
|
||
||T1||/||T2|| : 6.3262
|
||
|
||
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 | | -0.968493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.089041 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.078392 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051629 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043381 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3859570252 10.5024249015
|
||
2 0.4769904190 12.9795695571
|
||
3 0.5842121681 15.8972217661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.161052519980853
|
||
@@ 4 2 -7.070019126143138
|
||
@@ 4 3 -6.962797377096896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6355 %
|
||
|
||
Double Excitation Contribution : 24.3645 %
|
||
|
||
||T1||/||T2|| : 1.7619
|
||
|
||
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 | | 0.869682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.154006 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.192025 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.192025 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.224994 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.108597 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.108597 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104350 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.126455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.173937
|
||
|
||
Printed all double excitations greater than 0.098721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.5434 %
|
||
|
||
Double Excitation Contribution : 87.4566 %
|
||
|
||
||T1||/||T2|| : 0.3787
|
||
|
||
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 | | -0.354167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.417573 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.437146 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.437146 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.368550 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.205550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
Printed all single excitations greater than 0.070833
|
||
|
||
Printed all double excitations greater than 0.187036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8972 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 | -0.664833 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.213411 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.664833 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.213411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
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 0.3970918007 10.8054175561
|
||
2 0.4451556684 12.1133019252
|
||
3 0.5890885278 16.0299142649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.149917744466588
|
||
@@ 4 2 -7.101853876820270
|
||
@@ 4 3 -6.957921017344120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.3056 %
|
||
|
||
||T1||/||T2|| : 6.5039
|
||
|
||
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 | | 0.988382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.075895 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082600 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058911 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.051847 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.054860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.197677
|
||
|
||
|
||
Printed all double excitations greater than 0.030394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0136 % / 99.9864 %
|
||
|
||
||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 | 0.424718 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.475072 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.475069 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9241
|
||
|
||
|
||
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 : 16.0299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 99.5502 %
|
||
|
||
||T1||/||T2|| : 0.0667
|
||
|
||
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 | | -0.066577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.662336 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.209879 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.662328 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.209840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.013316
|
||
|
||
|
||
Printed all double excitations greater than 0.199556
|
||
|
||
|
||
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 : -7.5470095451890158
|
||
Iter. 1: Coupled cluster CC3 energy : -7.5471086208312155
|
||
Iter. 2: Coupled cluster CC3 energy : -7.5471347020822774
|
||
Iter. 3: Coupled cluster CC3 energy : -7.5471450910234701
|
||
Iter. 4: Coupled cluster CC3 energy : -7.5471463543583921
|
||
Iter. 5: Coupled cluster CC3 energy : -7.5471465417112498
|
||
Iter. 6: Coupled cluster CC3 energy : -7.5471465734632019
|
||
Iter. 7: Coupled cluster CC3 energy : -7.5471466367357039
|
||
Iter. 8: Coupled cluster CC3 energy : -7.5471466768747408
|
||
Iter. 9: Coupled cluster CC3 energy : -7.5471466815139250
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.547146681514
|
||
Final 2-norm of the CC vector function: 2.97701713D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.4991784048
|
||
|
||
Total RSTAR energy: -7.5470095452
|
||
|
||
Total CC3 energy: -7.5471466815
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.238694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0918447569 2.4992229682
|
||
2 0.2197684121 5.9802026985
|
||
3 0.2384766710 6.4892803205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.455301924595493
|
||
@@ 1 2 -7.327378269426798
|
||
@@ 1 3 -7.308670010483294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9921 %
|
||
|
||
Double Excitation Contribution : 9.0079 %
|
||
|
||
||T1||/||T2|| : 3.1783
|
||
|
||
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 | | 0.873658 |
|
||
| 1 1 | 3 2 | 12 | | -0.325776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167989 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.190780
|
||
|
||
Printed all double excitations greater than 0.060026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0319 %
|
||
|
||
Double Excitation Contribution : 8.9681 %
|
||
|
||
||T1||/||T2|| : 3.1860
|
||
|
||
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 | | 0.929821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120749 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.190821
|
||
|
||
Printed all double excitations greater than 0.059893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4359 %
|
||
|
||
Double Excitation Contribution : 9.5641 %
|
||
|
||
||T1||/||T2|| : 3.0750
|
||
|
||
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 | | 0.336438 |
|
||
| 1 1 | 3 2 | 12 | | 0.879085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.065503 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.074690 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.134211 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066345 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146797 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114127 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097604 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.190196
|
||
|
||
Printed all double excitations greater than 0.061852
|
||
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= 0.238477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091845 2.499223
|
||
2 0.219768 5.980203
|
||
3 0.238477 6.489281
|
||
|
||
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 -7.308669999477866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9921 %
|
||
|
||
Double Excitation Contribution : 9.0079 %
|
||
|
||
||T1||/||T2|| : 3.1783
|
||
|
||
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 | | 0.873658 |
|
||
| 1 1 | 3 2 | 12 | | -0.325776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167989 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.190780
|
||
|
||
Printed all double excitations greater than 0.060026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0319 %
|
||
|
||
Double Excitation Contribution : 8.9681 %
|
||
|
||
||T1||/||T2|| : 3.1860
|
||
|
||
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 | | 0.929821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120749 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.190821
|
||
|
||
Printed all double excitations greater than 0.059893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4359 %
|
||
|
||
Double Excitation Contribution : 9.5641 %
|
||
|
||
||T1||/||T2|| : 3.0750
|
||
|
||
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 | | 0.336438 |
|
||
| 1 1 | 3 2 | 12 | | 0.879085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.065503 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.074690 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.134211 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066345 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146797 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114127 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097604 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.190196
|
||
|
||
Printed all double excitations greater than 0.061852
|
||
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= 0.219768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091846 2.499262
|
||
2 0.219769 5.980224
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.327377494783128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9921 %
|
||
|
||
Double Excitation Contribution : 9.0079 %
|
||
|
||
||T1||/||T2|| : 3.1783
|
||
|
||
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 | | 0.873658 |
|
||
| 1 1 | 3 2 | 12 | | -0.325777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167988 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.190780
|
||
|
||
Printed all double excitations greater than 0.060026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0319 %
|
||
|
||
Double Excitation Contribution : 8.9681 %
|
||
|
||
||T1||/||T2|| : 3.1860
|
||
|
||
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 | | 0.929821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120750 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.190821
|
||
|
||
Printed all double excitations greater than 0.059893
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.091846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091858 2.499585
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.455288620433862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9975 %
|
||
|
||
Double Excitation Contribution : 9.0025 %
|
||
|
||
||T1||/||T2|| : 3.1793
|
||
|
||
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 | | 0.873688 |
|
||
| 1 1 | 3 2 | 12 | | -0.325784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130780 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167924 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123077 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.190785
|
||
|
||
Printed all double excitations greater than 0.060008
|
||
|
||
--------------------------
|
||
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= 0.236861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0771799322 2.1001727871
|
||
2 0.1954352190 5.3180628321
|
||
3 0.2366587590 6.4398124172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.469966749362404
|
||
@@ 1 2 -7.351711462525134
|
||
@@ 1 3 -7.310487922535509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
|
||
|
||
||T1||/||T2|| : 9.5757
|
||
|
||
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 | | 0.877831 |
|
||
| 1 1 | 2 2 | 11 | | -0.330776 |
|
||
| 1 1 | 3 2 | 12 | | -0.291209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 2.1257 %
|
||
|
||
||T1||/||T2|| : 6.7808
|
||
|
||
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 | | 0.229522 |
|
||
| 1 1 | 2 2 | 11 | | 0.895504 |
|
||
| 1 1 | 3 2 | 12 | | -0.307751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094561 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.4946 %
|
||
|
||
||T1||/||T2|| : 6.2443
|
||
|
||
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 | | 0.373200 |
|
||
| 1 1 | 2 2 | 11 | | 0.203252 |
|
||
| 1 1 | 3 2 | 12 | | 0.884913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056331 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.067715 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035148 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073436 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056349 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049452 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.197484
|
||
|
||
|
||
Printed all double excitations greater than 0.031626
|
||
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= 0.236659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077180 2.100173
|
||
2 0.195435 5.318063
|
||
3 0.236659 6.439812
|
||
|
||
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 -7.310487924665887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
|
||
|
||
||T1||/||T2|| : 9.5757
|
||
|
||
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 | | 0.877831 |
|
||
| 1 1 | 2 2 | 11 | | -0.330776 |
|
||
| 1 1 | 3 2 | 12 | | -0.291209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 2.1257 %
|
||
|
||
||T1||/||T2|| : 6.7808
|
||
|
||
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 | | 0.229522 |
|
||
| 1 1 | 2 2 | 11 | | 0.895504 |
|
||
| 1 1 | 3 2 | 12 | | -0.307751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094561 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.4946 %
|
||
|
||
||T1||/||T2|| : 6.2443
|
||
|
||
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 | | 0.373200 |
|
||
| 1 1 | 2 2 | 11 | | 0.203252 |
|
||
| 1 1 | 3 2 | 12 | | 0.884913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056331 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.067715 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035148 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073436 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056349 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049452 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.197484
|
||
|
||
|
||
Printed all double excitations greater than 0.031626
|
||
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= 0.195435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077179 2.100153
|
||
2 0.195435 5.318054
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.351711793140440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
|
||
|
||
||T1||/||T2|| : 9.5757
|
||
|
||
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 | | 0.877832 |
|
||
| 1 1 | 2 2 | 11 | | -0.330775 |
|
||
| 1 1 | 3 2 | 12 | | -0.291209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 2.1257 %
|
||
|
||
||T1||/||T2|| : 6.7808
|
||
|
||
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 | | 0.229519 |
|
||
| 1 1 | 2 2 | 11 | | 0.895506 |
|
||
| 1 1 | 3 2 | 12 | | -0.307750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094560 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.077179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077177 2.100098
|
||
|
||
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 -7.469969496300800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
|
||
|
||
||T1||/||T2|| : 9.5757
|
||
|
||
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 | | 0.877832 |
|
||
| 1 1 | 2 2 | 11 | | -0.330775 |
|
||
| 1 1 | 3 2 | 12 | | -0.291209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.422449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1442297867 3.9246921395
|
||
2 0.2477292479 6.7410557452
|
||
3 0.4221989132 11.4886168396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.402916894846720
|
||
@@ 2 2 -7.299417433594849
|
||
@@ 2 3 -7.124947768332076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5759 %
|
||
|
||
Double Excitation Contribution : 11.4241 %
|
||
|
||
||T1||/||T2|| : 2.7845
|
||
|
||
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 | | 0.833077 |
|
||
| 2 1 | 2 2 | 6 | | -0.437442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188230
|
||
|
||
Printed all double excitations greater than 0.067599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0630 %
|
||
|
||
Double Excitation Contribution : 9.9370 %
|
||
|
||
||T1||/||T2|| : 3.0106
|
||
|
||
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 | | 0.439681 |
|
||
| 2 1 | 2 2 | 6 | | 0.840803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.189803
|
||
|
||
Printed all double excitations greater than 0.063046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3572 %
|
||
|
||
Double Excitation Contribution : 10.6428 %
|
||
|
||
||T1||/||T2|| : 2.8976
|
||
|
||
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 | | -0.944594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.189058
|
||
|
||
Printed all double excitations greater than 0.065247
|
||
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= 0.422199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144230 3.924693
|
||
2 0.247729 6.741056
|
||
3 0.422199 11.488617
|
||
|
||
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 -7.124947752774981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5759 %
|
||
|
||
Double Excitation Contribution : 11.4241 %
|
||
|
||
||T1||/||T2|| : 2.7845
|
||
|
||
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 | | 0.833077 |
|
||
| 2 1 | 2 2 | 6 | | -0.437442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188230
|
||
|
||
Printed all double excitations greater than 0.067599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0630 %
|
||
|
||
Double Excitation Contribution : 9.9370 %
|
||
|
||
||T1||/||T2|| : 3.0106
|
||
|
||
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 | | 0.439681 |
|
||
| 2 1 | 2 2 | 6 | | 0.840803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.189803
|
||
|
||
Printed all double excitations greater than 0.063046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3572 %
|
||
|
||
Double Excitation Contribution : 10.6428 %
|
||
|
||
||T1||/||T2|| : 2.8976
|
||
|
||
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 | | -0.944594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.189058
|
||
|
||
Printed all double excitations greater than 0.065247
|
||
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= 0.247729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144244 3.925088
|
||
2 0.247741 6.741371
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.299405866259854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5830 %
|
||
|
||
Double Excitation Contribution : 11.4170 %
|
||
|
||
||T1||/||T2|| : 2.7855
|
||
|
||
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 | | 0.833125 |
|
||
| 2 1 | 2 2 | 6 | | -0.437432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188237
|
||
|
||
Printed all double excitations greater than 0.067578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0688 %
|
||
|
||
Double Excitation Contribution : 9.9312 %
|
||
|
||
||T1||/||T2|| : 3.0115
|
||
|
||
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 | | 0.439663 |
|
||
| 2 1 | 2 2 | 6 | | 0.840847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067455 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093561 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074966 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.063043 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144357 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133780 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118989 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.189809
|
||
|
||
Printed all double excitations greater than 0.063028
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144253 3.925324
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.402893668147742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5830 %
|
||
|
||
Double Excitation Contribution : 11.4170 %
|
||
|
||
||T1||/||T2|| : 2.7855
|
||
|
||
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 | | 0.833125 |
|
||
| 2 1 | 2 2 | 6 | | -0.437432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188237
|
||
|
||
Printed all double excitations greater than 0.067578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.382464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1172563613 3.1907078994
|
||
2 0.2341172650 6.3706548475
|
||
3 0.3821694198 10.3993589168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.429890320177053
|
||
@@ 2 2 -7.313029416534977
|
||
@@ 2 3 -7.164977261665563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8156
|
||
|
||
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 | | 0.773098 |
|
||
| 2 1 | 2 2 | 6 | | -0.599207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
|
||
|
||
||T1||/||T2|| : 6.2519
|
||
|
||
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 | | 0.598086 |
|
||
| 2 1 | 2 2 | 6 | | 0.775620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
|
||
|
||
||T1||/||T2|| : 6.0264
|
||
|
||
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 | | -0.966679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
|
||
Printed all double excitations greater than 0.032740
|
||
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= 0.382169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117256 3.190708
|
||
2 0.234117 6.370655
|
||
3 0.382169 10.399359
|
||
|
||
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 -7.164977260513621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8156
|
||
|
||
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 | | 0.773098 |
|
||
| 2 1 | 2 2 | 6 | | -0.599207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
|
||
|
||
||T1||/||T2|| : 6.2519
|
||
|
||
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 | | 0.598086 |
|
||
| 2 1 | 2 2 | 6 | | 0.775620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
|
||
|
||
||T1||/||T2|| : 6.0264
|
||
|
||
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 | | -0.966679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
|
||
Printed all double excitations greater than 0.032740
|
||
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= 0.234117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117256 3.190709
|
||
2 0.234117 6.370637
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.313030078371062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8155
|
||
|
||
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 | | 0.773105 |
|
||
| 2 1 | 2 2 | 6 | | -0.599198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
|
||
|
||
||T1||/||T2|| : 6.2519
|
||
|
||
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 | | 0.598076 |
|
||
| 2 1 | 2 2 | 6 | | 0.775627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056211 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042738 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046373 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047780 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053922 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039477 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031589
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117257 3.190712
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.429890176922525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8155
|
||
|
||
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 | | 0.773105 |
|
||
| 2 1 | 2 2 | 6 | | -0.599198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.422449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1442297867 3.9246921395
|
||
2 0.2477292479 6.7410557452
|
||
3 0.4221989132 11.4886168396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.402916894846721
|
||
@@ 3 2 -7.299417433594849
|
||
@@ 3 3 -7.124947768332076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5759 %
|
||
|
||
Double Excitation Contribution : 11.4241 %
|
||
|
||
||T1||/||T2|| : 2.7845
|
||
|
||
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 | | 0.833077 |
|
||
| 3 1 | 2 2 | 6 | | -0.437442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188230
|
||
|
||
Printed all double excitations greater than 0.067599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0630 %
|
||
|
||
Double Excitation Contribution : 9.9370 %
|
||
|
||
||T1||/||T2|| : 3.0106
|
||
|
||
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 | | 0.439681 |
|
||
| 3 1 | 2 2 | 6 | | 0.840803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.189803
|
||
|
||
Printed all double excitations greater than 0.063046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3572 %
|
||
|
||
Double Excitation Contribution : 10.6428 %
|
||
|
||
||T1||/||T2|| : 2.8976
|
||
|
||
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 | | -0.944594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.189058
|
||
|
||
Printed all double excitations greater than 0.065247
|
||
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= 0.422199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144230 3.924693
|
||
2 0.247729 6.741056
|
||
3 0.422199 11.488617
|
||
|
||
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 -7.124947752774981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5759 %
|
||
|
||
Double Excitation Contribution : 11.4241 %
|
||
|
||
||T1||/||T2|| : 2.7845
|
||
|
||
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 | | 0.833077 |
|
||
| 3 1 | 2 2 | 6 | | -0.437442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188230
|
||
|
||
Printed all double excitations greater than 0.067599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0630 %
|
||
|
||
Double Excitation Contribution : 9.9370 %
|
||
|
||
||T1||/||T2|| : 3.0106
|
||
|
||
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 | | 0.439681 |
|
||
| 3 1 | 2 2 | 6 | | 0.840803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.189803
|
||
|
||
Printed all double excitations greater than 0.063046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3572 %
|
||
|
||
Double Excitation Contribution : 10.6428 %
|
||
|
||
||T1||/||T2|| : 2.8976
|
||
|
||
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 | | -0.944594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.189058
|
||
|
||
Printed all double excitations greater than 0.065247
|
||
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= 0.247729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144244 3.925088
|
||
2 0.247741 6.741371
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.299405866259854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5830 %
|
||
|
||
Double Excitation Contribution : 11.4170 %
|
||
|
||
||T1||/||T2|| : 2.7855
|
||
|
||
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 | | 0.833125 |
|
||
| 3 1 | 2 2 | 6 | | -0.437432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188237
|
||
|
||
Printed all double excitations greater than 0.067578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0688 %
|
||
|
||
Double Excitation Contribution : 9.9312 %
|
||
|
||
||T1||/||T2|| : 3.0115
|
||
|
||
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 | | 0.439663 |
|
||
| 3 1 | 2 2 | 6 | | 0.840847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067455 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093561 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074966 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.063043 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144357 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133780 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118989 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.189809
|
||
|
||
Printed all double excitations greater than 0.063028
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144253 3.925324
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.402893668147742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5830 %
|
||
|
||
Double Excitation Contribution : 11.4170 %
|
||
|
||
||T1||/||T2|| : 2.7855
|
||
|
||
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 | | 0.833125 |
|
||
| 3 1 | 2 2 | 6 | | -0.437432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.188237
|
||
|
||
Printed all double excitations greater than 0.067578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.382464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1172563613 3.1907078994
|
||
2 0.2341172650 6.3706548475
|
||
3 0.3821694198 10.3993589168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.429890320177053
|
||
@@ 3 2 -7.313029416534977
|
||
@@ 3 3 -7.164977261665563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8156
|
||
|
||
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 | | 0.773098 |
|
||
| 3 1 | 2 2 | 6 | | -0.599207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
|
||
|
||
||T1||/||T2|| : 6.2519
|
||
|
||
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 | | 0.598086 |
|
||
| 3 1 | 2 2 | 6 | | 0.775620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
|
||
|
||
||T1||/||T2|| : 6.0264
|
||
|
||
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 | | -0.966679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
|
||
Printed all double excitations greater than 0.032740
|
||
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= 0.382169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117256 3.190708
|
||
2 0.234117 6.370655
|
||
3 0.382169 10.399359
|
||
|
||
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 -7.164977260513621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8156
|
||
|
||
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 | | 0.773098 |
|
||
| 3 1 | 2 2 | 6 | | -0.599207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
|
||
|
||
||T1||/||T2|| : 6.2519
|
||
|
||
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 | | 0.598086 |
|
||
| 3 1 | 2 2 | 6 | | 0.775620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
|
||
|
||
||T1||/||T2|| : 6.0264
|
||
|
||
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 | | -0.966679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
|
||
Printed all double excitations greater than 0.032740
|
||
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= 0.234117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117256 3.190709
|
||
2 0.234117 6.370637
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.313030078371062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8155
|
||
|
||
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 | | 0.773105 |
|
||
| 3 1 | 2 2 | 6 | | -0.599198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
|
||
|
||
||T1||/||T2|| : 6.2519
|
||
|
||
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 | | 0.598076 |
|
||
| 3 1 | 2 2 | 6 | | 0.775627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056211 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042738 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046373 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047780 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053922 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039477 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031589
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117257 3.190712
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.429890176922524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
|
||
|
||
||T1||/||T2|| : 7.8155
|
||
|
||
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 | | 0.773105 |
|
||
| 3 1 | 2 2 | 6 | | -0.599198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.584212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3845274894 10.4635252542
|
||
2 0.4703900059 12.7999631781
|
||
3 0.5766448606 15.6913048538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.162619192082050
|
||
@@ 4 2 -7.076756675648542
|
||
@@ 4 3 -6.970501820938405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6350 %
|
||
|
||
Double Excitation Contribution : 26.3650 %
|
||
|
||
||T1||/||T2|| : 1.6712
|
||
|
||
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 | | 0.858103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165869 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204909 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204909 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236756 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.112015 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.112015 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.171622
|
||
|
||
Printed all double excitations greater than 0.102694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2402 %
|
||
|
||
Double Excitation Contribution : 85.7598 %
|
||
|
||
||T1||/||T2|| : 0.4075
|
||
|
||
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 | | -0.377362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415173 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432241 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432241 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.360873 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.211031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.075472
|
||
|
||
Printed all double excitations greater than 0.185213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6913 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 | -0.666126 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.209810 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.666126 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.209810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
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= 0.576645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384530 10.463596
|
||
2 0.470401 12.800270
|
||
3 0.576658 15.691664
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.970488625793541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6384 %
|
||
|
||
Double Excitation Contribution : 26.3616 %
|
||
|
||
||T1||/||T2|| : 1.6713
|
||
|
||
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 | | 0.858122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165847 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204886 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204886 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236737 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.112009 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.112009 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.171626
|
||
|
||
Printed all double excitations greater than 0.102687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2369 %
|
||
|
||
Double Excitation Contribution : 85.7631 %
|
||
|
||
||T1||/||T2|| : 0.4074
|
||
|
||
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 | | -0.377318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415181 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432251 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432251 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.360885 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.211026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.075464
|
||
|
||
Printed all double excitations greater than 0.185217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6917 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 | -0.666126 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.209810 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.666126 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.209810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
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= 0.470401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384565 10.464551
|
||
2 0.470555 12.804460
|
||
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= 0.470555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384565 10.464549
|
||
2 0.470555 12.804454
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.076591627289926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6872 %
|
||
|
||
Double Excitation Contribution : 26.3128 %
|
||
|
||
||T1||/||T2|| : 1.6735
|
||
|
||
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 | | 0.858407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165533 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204565 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204565 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236476 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.111931 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.111931 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.171683
|
||
|
||
Printed all double excitations greater than 0.102592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1929 %
|
||
|
||
Double Excitation Contribution : 85.8071 %
|
||
|
||
||T1||/||T2|| : 0.4067
|
||
|
||
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 | | -0.376735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415287 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432395 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432395 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.361048 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.210914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.075347
|
||
|
||
Printed all double excitations greater than 0.185264
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384592 10.465277
|
||
|
||
Converged root to diff. -0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.162554819134242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.7015 %
|
||
|
||
Double Excitation Contribution : 26.2985 %
|
||
|
||
||T1||/||T2|| : 1.6741
|
||
|
||
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 | | 0.858490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165445 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204486 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204486 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236416 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.111922 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.111922 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.171699
|
||
|
||
Printed all double excitations greater than 0.102564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.589089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3968946959 10.8000540620
|
||
2 0.4376489816 11.9090345883
|
||
3 0.5815344298 15.8243568003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.150251985579378
|
||
@@ 4 2 -7.109497699881341
|
||
@@ 4 3 -6.965612251724687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.3707 %
|
||
|
||
||T1||/||T2|| : 6.4119
|
||
|
||
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 | | 0.988052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083920 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
|
||
Printed all double excitations greater than 0.030820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0139 % / 99.9861 %
|
||
|
||
||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 | 0.426686 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476211 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476211 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
|
||
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 : 15.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0069 % / 99.5345 %
|
||
|
||
||T1||/||T2|| : 0.0679
|
||
|
||
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 | | -0.067725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.663587 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.206169 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.663577 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.206161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.013545
|
||
|
||
|
||
Printed all double excitations greater than 0.199541
|
||
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= 0.581534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396895 10.800054
|
||
2 0.437662 11.909384
|
||
3 0.581548 15.824715
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.965599091853154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.3706 %
|
||
|
||
||T1||/||T2|| : 6.4119
|
||
|
||
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 | | 0.988052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083919 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
|
||
Printed all double excitations greater than 0.030820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0139 % / 99.9861 %
|
||
|
||
||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 | 0.426686 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476211 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476211 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
|
||
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 : 15.8247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0069 % / 99.5345 %
|
||
|
||
||T1||/||T2|| : 0.0679
|
||
|
||
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 | | -0.067722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.663587 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.206169 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.663577 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.206161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.013544
|
||
|
||
|
||
Printed all double excitations greater than 0.199541
|
||
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= 0.437662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396894 10.800042
|
||
2 0.437897 11.915795
|
||
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= 0.437897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396894 10.800042
|
||
2 0.437897 11.915785
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.109249644206897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.3706 %
|
||
|
||
||T1||/||T2|| : 6.4119
|
||
|
||
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 | | 0.988052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083919 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
|
||
Printed all double excitations greater than 0.030820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0139 % / 99.9861 %
|
||
|
||
||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 | 0.426640 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476184 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476184 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9262
|
||
|
||
|
||
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= 0.396894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396898 10.800144
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.150248671082769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.3694 %
|
||
|
||
||T1||/||T2|| : 6.4135
|
||
|
||
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 | | 0.988058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077526 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083881 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059572 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.197612
|
||
|
||
|
||
Printed all double excitations greater than 0.030812
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.4991784048
|
||
Total MP2 energy: -7.5345725085
|
||
Total CC2 energy: -7.5347187841
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0991426 | 2.69781 | 21759.294 | 97.21 |
|
||
| ^1A1 | 2 | 0.2290130 | 6.23176 | 50262.550 | 97.05 |
|
||
| ^1A1 | 3 | 0.2451076 | 6.66972 | 53794.911 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0762637 | 2.07524 | 16737.937 | 99.59 |
|
||
| ^3A1 | 2 | 0.1995649 | 5.43044 | 43799.429 | 99.32 |
|
||
| ^3A1 | 3 | 0.2424959 | 6.59865 | 53221.707 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1540986 | 4.19324 | 33820.732 | 95.86 |
|
||
| ^1B1 | 2 | 0.2544381 | 6.92361 | 55842.698 | 96.36 |
|
||
| ^1B1 | 3 | 0.4330084 | 11.78276 | 95034.360 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1184085 | 3.22206 | 25987.667 | 99.60 |
|
||
| ^3B1 | 2 | 0.2397778 | 6.52469 | 52625.147 | 99.11 |
|
||
| ^3B1 | 3 | 0.3882095 | 10.56372 | 85202.147 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1540986 | 4.19324 | 33820.732 | 95.86 |
|
||
| ^1B2 | 2 | 0.2544381 | 6.92361 | 55842.698 | 96.36 |
|
||
| ^1B2 | 3 | 0.4330084 | 11.78276 | 95034.360 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1184085 | 3.22206 | 25987.667 | 99.60 |
|
||
| ^3B2 | 2 | 0.2397778 | 6.52469 | 52625.147 | 99.11 |
|
||
| ^3B2 | 3 | 0.3882095 | 10.56372 | 85202.147 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4091768 | 11.13427 | 89803.929 | 95.09 |
|
||
| ^1A2 | 2 | 0.6778844 | 18.44617 | 148778.420 | 0.33 |
|
||
| ^1A2 | 3 | 0.7981083 | 21.71763 | 175164.524 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4044001 | 11.00429 | 88755.570 | 99.49 |
|
||
| ^3A2 | 2 | 0.6768869 | 18.41903 | 148559.495 | 0.00 |
|
||
| ^3A2 | 3 | 0.7981114 | 21.71771 | 175165.193 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4355761439
|
||
2 ^1A1 -7.3057057539
|
||
3 ^1A1 -7.2896111343
|
||
1 ^3A1 -7.4584551328
|
||
2 ^3A1 -7.3351539017
|
||
3 ^3A1 -7.2922228438
|
||
1 ^1B1 -7.3806201870
|
||
2 ^1B1 -7.2802807290
|
||
3 ^1B1 -7.1017103737
|
||
1 ^3B1 -7.4163102576
|
||
2 ^3B1 -7.2949409714
|
||
3 ^3B1 -7.1465092353
|
||
1 ^1B2 -7.3806201870
|
||
2 ^1B2 -7.2802807290
|
||
3 ^1B2 -7.1017103737
|
||
1 ^3B2 -7.4163102576
|
||
2 ^3B2 -7.2949409714
|
||
3 ^3B2 -7.1465092353
|
||
1 ^1A2 -7.1255419735
|
||
2 ^1A2 -6.8568344189
|
||
3 ^1A2 -6.7366104832
|
||
1 ^3A2 -7.1303186472
|
||
2 ^3A2 -6.8578319117
|
||
3 ^3A2 -6.7366074311
|
||
|
||
|
||
Total SCF energy: -7.4991784048
|
||
Total RSTAR energy: -7.5347187841
|
||
Total CCSD energy: -7.5470095452
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0922945 | 2.51146 | 20256.291 | 91.23 |
|
||
| ^1A1 | 2 | 0.2200370 | 5.98751 | 48292.542 | 91.22 |
|
||
| ^1A1 | 3 | 0.2386937 | 6.49518 | 52387.202 | 90.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0772162 | 2.10116 | 16946.997 | 98.94 |
|
||
| ^3A1 | 2 | 0.1955354 | 5.32079 | 42915.053 | 97.92 |
|
||
| ^3A1 | 3 | 0.2368611 | 6.44532 | 51985.009 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1446087 | 3.93500 | 31737.944 | 88.84 |
|
||
| ^1B1 | 2 | 0.2480172 | 6.74889 | 54433.483 | 90.30 |
|
||
| ^1B1 | 3 | 0.4224486 | 11.49541 | 92716.757 | 89.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1173888 | 3.19431 | 25763.868 | 98.43 |
|
||
| ^3B1 | 2 | 0.2343142 | 6.37601 | 51426.030 | 97.56 |
|
||
| ^3B1 | 3 | 0.3824639 | 10.40737 | 83941.113 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1446087 | 3.93500 | 31737.944 | 88.84 |
|
||
| ^1B2 | 2 | 0.2480172 | 6.74889 | 54433.483 | 90.30 |
|
||
| ^1B2 | 3 | 0.4224486 | 11.49541 | 92716.757 | 89.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1173888 | 3.19431 | 25763.868 | 98.43 |
|
||
| ^3B2 | 2 | 0.2343142 | 6.37601 | 51426.030 | 97.56 |
|
||
| ^3B2 | 3 | 0.3824639 | 10.40737 | 83941.113 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3859570 | 10.50242 | 84707.775 | 75.64 |
|
||
| ^1A2 | 2 | 0.4769904 | 12.97957 | 104687.295 | 12.54 |
|
||
| ^1A2 | 3 | 0.5842122 | 15.89722 | 128219.749 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3970918 | 10.80542 | 87151.576 | 97.69 |
|
||
| ^3A2 | 2 | 0.4451557 | 12.11330 | 97700.375 | 0.00 |
|
||
| ^3A2 | 3 | 0.5890885 | 16.02991 | 129289.986 | 0.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4547150925
|
||
2 ^1A1 -7.3269725339
|
||
3 ^1A1 -7.3083158867
|
||
1 ^3A1 -7.4697933426
|
||
2 ^3A1 -7.3514741746
|
||
3 ^3A1 -7.3101484138
|
||
1 ^1B1 -7.4024008296
|
||
2 ^1B1 -7.2989923454
|
||
3 ^1B1 -7.1245609112
|
||
1 ^3B1 -7.4296207229
|
||
2 ^3B1 -7.3126953118
|
||
3 ^3B1 -7.1645456899
|
||
1 ^1B2 -7.4024008296
|
||
2 ^1B2 -7.2989923454
|
||
3 ^1B2 -7.1245609112
|
||
1 ^3B2 -7.4296207229
|
||
2 ^3B2 -7.3126953118
|
||
3 ^3B2 -7.1645456899
|
||
1 ^1A2 -7.1610525200
|
||
2 ^1A2 -7.0700191261
|
||
3 ^1A2 -6.9627973771
|
||
1 ^3A2 -7.1499177445
|
||
2 ^3A2 -7.1018538768
|
||
3 ^3A2 -6.9579210173
|
||
|
||
|
||
Total SCF energy: -7.4991784048
|
||
Total RSTAR energy: -7.5470095452
|
||
Total CC3 energy: -7.5471466815
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0918581 | 2.49958 | 20160.514 | 91.00 |
|
||
| ^1A1 | 2 | 0.2197692 | 5.98022 | 48233.761 | 91.03 |
|
||
| ^1A1 | 3 | 0.2384767 | 6.48928 | 52339.581 | 90.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0771772 | 2.10010 | 16938.434 | 98.92 |
|
||
| ^3A1 | 2 | 0.1954349 | 5.31805 | 42893.000 | 97.87 |
|
||
| ^3A1 | 3 | 0.2366588 | 6.43981 | 51940.593 | 97.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1442530 | 3.92532 | 31659.877 | 88.58 |
|
||
| ^1B1 | 2 | 0.2477408 | 6.74137 | 54372.824 | 90.07 |
|
||
| ^1B1 | 3 | 0.4221989 | 11.48862 | 92661.953 | 89.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1172565 | 3.19071 | 25734.828 | 98.39 |
|
||
| ^3B1 | 2 | 0.2341166 | 6.37064 | 51382.655 | 97.51 |
|
||
| ^3B1 | 3 | 0.3821694 | 10.39936 | 83876.492 | 97.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1442530 | 3.92532 | 31659.877 | 88.58 |
|
||
| ^1B2 | 2 | 0.2477408 | 6.74137 | 54372.824 | 90.07 |
|
||
| ^1B2 | 3 | 0.4221989 | 11.48862 | 92661.953 | 89.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1172565 | 3.19071 | 25734.828 | 98.39 |
|
||
| ^3B2 | 2 | 0.2341166 | 6.37064 | 51382.655 | 97.51 |
|
||
| ^3B2 | 3 | 0.3821694 | 10.39936 | 83876.492 | 97.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3845919 | 10.46528 | 84408.156 | 73.70 |
|
||
| ^1A2 | 2 | 0.4705551 | 12.80445 | 103274.896 | 14.19 |
|
||
| ^1A2 | 3 | 0.5766581 | 15.69166 | 126561.813 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3968980 | 10.80014 | 87109.044 | 97.63 |
|
||
| ^3A2 | 2 | 0.4378970 | 11.91578 | 96107.290 | 0.00 |
|
||
| ^3A2 | 3 | 0.5815476 | 15.82471 | 127634.942 | 0.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4552886204
|
||
2 ^1A1 -7.3273774948
|
||
3 ^1A1 -7.3086699995
|
||
1 ^3A1 -7.4699694963
|
||
2 ^3A1 -7.3517117931
|
||
3 ^3A1 -7.3104879247
|
||
1 ^1B1 -7.4028936681
|
||
2 ^1B1 -7.2994058663
|
||
3 ^1B1 -7.1249477528
|
||
1 ^3B1 -7.4298901769
|
||
2 ^3B1 -7.3130300784
|
||
3 ^3B1 -7.1649772605
|
||
1 ^1B2 -7.4028936681
|
||
2 ^1B2 -7.2994058663
|
||
3 ^1B2 -7.1249477528
|
||
1 ^3B2 -7.4298901769
|
||
2 ^3B2 -7.3130300784
|
||
3 ^3B2 -7.1649772605
|
||
1 ^1A2 -7.1625548191
|
||
2 ^1A2 -7.0765916273
|
||
3 ^1A2 -6.9704886258
|
||
1 ^3A2 -7.1502486711
|
||
2 ^3A2 -7.1092496442
|
||
3 ^3A2 -6.9655990919
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 232.616 36.041
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:15 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 53 seconds
|
||
Total wall time used in DALTON: 36.11 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:15 2019
|
||
Host name : nazare064.cluster
|