8166 lines
335 KiB
Plaintext
8166 lines
335 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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|
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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:
|
||
|
||
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)
|
||
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)
|
||
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)
|
||
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)
|
||
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)
|
||
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 17:18:56 2019
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Host name : nazare086.cluster
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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
|
||
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
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**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 1.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
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 -0.17584557 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
|
||
|
||
|
||
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 : 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.483673 0.000000 1.000000 0.000000
|
||
IC 0.483673 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1044877.94 MHz ( 34.853377 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.142857142857 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 0.69661770 1.77062547 5.90617082
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.02 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.570353 -0.508791 -0.154799 -0.070057
|
||
|
||
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 17:18:56 2019
|
||
Host name : nazare086.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 -7.61462462780 7.83D-01 -7.61D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.845377
|
||
@ MULPOP Li 0.51; H -0.51;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.65790817253 1.89D-01 -4.33D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.884964
|
||
@ MULPOP Li -0.46; H 0.46;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.66423919939 5.53D-02 -6.33D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.892044
|
||
@ MULPOP Li -0.69; H 0.69;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.66568294894 2.14D-02 -1.44D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.893392
|
||
@ MULPOP Li -0.71; H 0.71;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.66601524782 4.55D-03 -3.32D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.893821
|
||
@ MULPOP Li -0.71; H 0.71;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.66603269488 7.40D-04 -1.74D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.893862
|
||
@ MULPOP Li -0.71; H 0.71;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.66603307916 5.96D-05 -3.84D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.893885
|
||
@ MULPOP Li -0.71; H 0.71;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.66603308053 6.17D-06 -1.37D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.893885
|
||
@ MULPOP Li -0.71; H 0.71;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.66603308054 6.33D-07 -1.04D-11 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.666033080544 6.33D-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 -2.53508266 -0.30816338 0.00493408 0.09019457 0.14082787
|
||
0.34859805 0.37401509 0.65364149 0.85221787 1.62854257
|
||
3.06711908
|
||
|
||
2 B1 0.04536411 0.17490518 0.37176611 1.66889364
|
||
|
||
3 B2 0.04536411 0.17490518 0.37176611 1.66889364
|
||
|
||
4 A2 0.37401509
|
||
|
||
E(LUMO) : 0.00493408 au (symmetry 1)
|
||
- E(HOMO) : -0.30816338 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31309746 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.021 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.666033080544
|
||
@ Nuclear repulsion: 2.142857142857
|
||
@ Electronic energy: -9.808890223401
|
||
|
||
@ Final gradient norm: 0.000000633115
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:18:56 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9925 0.0284 -0.0425 0.0786 -0.1056 0.0285 -0.0000
|
||
2 Li :s 0.0143 0.9050 0.0094 0.2562 -0.6736 0.1653 -0.0000
|
||
3 Li :s -0.0096 -0.0585 0.8962 -0.6983 1.4875 0.2313 0.0000
|
||
4 Li :pz 0.0128 0.6013 -0.2057 0.5866 0.8639 -0.1232 -0.0000
|
||
5 Li :pz 0.0012 -0.0968 -0.4785 -1.0965 -0.3650 0.1424 0.0000
|
||
6 Li :dxx 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 -0.5000
|
||
7 Li :dyy 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 0.5000
|
||
8 Li :dzz 0.0077 0.0165 -0.0041 0.0367 -0.1766 0.4740 0.0000
|
||
9 H :s 0.0940 0.9081 -0.2015 0.2138 -0.1304 0.2458 0.0000
|
||
10 H :s -0.0977 -0.7823 0.0065 -0.0883 -0.3480 -0.3856 -0.0000
|
||
11 H :pz -0.0101 -0.0290 0.0183 -0.0231 0.0481 -0.0276 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.2584 0.1009 -3.1228 5.5672
|
||
2 Li :s 2.0491 0.7037 -8.7935 12.3728
|
||
3 Li :s 0.6026 0.3151 1.1003 -1.3959
|
||
4 Li :pz -0.6104 -0.0686 -2.7176 3.4328
|
||
5 Li :pz 0.2560 -0.2618 0.4599 -0.5577
|
||
6 Li :dxx -0.6768 -0.5986 1.1894 -1.6282
|
||
7 Li :dyy -0.6768 -0.5986 1.1894 -1.6282
|
||
8 Li :dzz -0.9258 -0.5297 0.4046 -0.9768
|
||
9 H :s 0.9430 -2.4678 0.1972 -0.4608
|
||
10 H :s -0.4679 3.5106 5.1053 -7.0038
|
||
11 H :pz 0.0438 0.1250 1.0279 0.7568
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0706 1.2772 0.1207 -0.4995
|
||
2 Li :px 0.9513 -0.8654 -0.0301 0.2186
|
||
3 Li :dxz -0.0552 -0.0858 0.9984 -0.3103
|
||
4 H :px 0.0177 -0.0037 -0.0121 1.1239
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0706 1.2772 0.1207 -0.4995
|
||
2 Li :py 0.9513 -0.8654 -0.0301 0.2186
|
||
3 Li :dyz -0.0552 -0.0858 0.9984 -0.3103
|
||
4 H :py 0.0177 -0.0037 -0.0121 1.1239
|
||
|
||
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 17:18:56 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.7002628626885103
|
||
Iter. 1: Coupled cluster CC2 energy : -7.7002614632491184
|
||
Iter. 2: Coupled cluster CC2 energy : -7.7003808263668807
|
||
Iter. 3: Coupled cluster CC2 energy : -7.7003887817907755
|
||
Iter. 4: Coupled cluster CC2 energy : -7.7003843731049582
|
||
Iter. 5: Coupled cluster CC2 energy : -7.7003850756569978
|
||
Iter. 6: Coupled cluster CC2 energy : -7.7003851478980447
|
||
Iter. 7: Coupled cluster CC2 energy : -7.7003850796930138
|
||
Iter. 8: Coupled cluster CC2 energy : -7.7003850793750566
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.700385079375
|
||
Final 2-norm of the CC vector function: 7.90229810D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.6660330805
|
||
|
||
Total MP2 energy: -7.7002628627
|
||
|
||
Total CC2 energy: -7.7003850794
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1205960583 3.2815856766
|
||
2 0.2403094847 6.5391537161
|
||
3 0.2618854762 7.1262663115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.579789021075147
|
||
@@ 1 2 -7.460075594724860
|
||
@@ 1 3 -7.438499603187994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9946 %
|
||
|
||
Double Excitation Contribution : 3.0054 %
|
||
|
||
||T1||/||T2|| : 5.6810
|
||
|
||
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 | | 0.903963 |
|
||
| 1 1 | 3 2 | 12 | | -0.343188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.072343 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.093971 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.074673 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.057862 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.039545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196972
|
||
|
||
Printed all double excitations greater than 0.034672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8926 %
|
||
|
||
Double Excitation Contribution : 3.1074 %
|
||
|
||
||T1||/||T2|| : 5.5840
|
||
|
||
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 | | 0.967053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.047668 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.111076 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.038846 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053728 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.074755 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.047685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196868
|
||
|
||
Printed all double excitations greater than 0.035255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1125 %
|
||
|
||
Double Excitation Contribution : 3.8875 %
|
||
|
||
||T1||/||T2|| : 4.9723
|
||
|
||
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 | | 0.352007 |
|
||
| 1 1 | 3 2 | 12 | | 0.908245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.045644 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052394 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.086948 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.094556 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.074337 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.063071 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.050241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.196074
|
||
|
||
Printed all double excitations greater than 0.039434
|
||
|
||
--------------------------
|
||
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 0.0997697855 2.7148739648
|
||
2 0.2104022446 5.7253363163
|
||
3 0.2605624651 7.0902653474
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.600615293912735
|
||
@@ 1 2 -7.489982834780521
|
||
@@ 1 3 -7.439822614317028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0066 % / 0.4496 %
|
||
|
||
||T1||/||T2|| : 14.7729
|
||
|
||
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 | | 0.868170 |
|
||
| 1 1 | 2 2 | 11 | | -0.353464 |
|
||
| 1 1 | 3 2 | 12 | | -0.296641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.030140 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.033503 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.028474 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.022788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199543
|
||
|
||
|
||
Printed all double excitations greater than 0.013507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 0.6792 %
|
||
|
||
||T1||/||T2|| : 12.0576
|
||
|
||
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 | | 0.287172 |
|
||
| 1 1 | 2 2 | 11 | | 0.893345 |
|
||
| 1 1 | 3 2 | 12 | | -0.282121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051812 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026177 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.038645 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.027036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.016530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 0.8809 %
|
||
|
||
||T1||/||T2|| : 10.5703
|
||
|
||
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 | | 0.378791 |
|
||
| 1 1 | 3 2 | 12 | | 0.900964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039319 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029501 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.021119 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.044728 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.036239 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.032862 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.022628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1697816589 4.6199939527
|
||
2 0.2713645780 7.3842057933
|
||
3 0.4457222134 12.1287183984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.530603420452445
|
||
@@ 2 2 -7.429020501360935
|
||
@@ 2 3 -7.254662866024436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8514 %
|
||
|
||
Double Excitation Contribution : 4.1486 %
|
||
|
||
||T1||/||T2|| : 4.8067
|
||
|
||
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 | | 0.876233 |
|
||
| 2 1 | 2 2 | 6 | | 0.435993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087656 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.103209 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.079117 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.070386 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.049991 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195807
|
||
|
||
Printed all double excitations greater than 0.040736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3800 %
|
||
|
||
Double Excitation Contribution : 3.6200 %
|
||
|
||
||T1||/||T2|| : 5.1599
|
||
|
||
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 | | -0.431190 |
|
||
| 2 1 | 2 2 | 6 | | 0.881838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.048649 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073099 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.046996 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066757 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073081 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.077654 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.050632 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.050008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0281 %
|
||
|
||
Double Excitation Contribution : 2.9719 %
|
||
|
||
||T1||/||T2|| : 5.7139
|
||
|
||
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 | | -0.984794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.035129 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051630 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.082384 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.060073 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081497 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.197006
|
||
|
||
Printed all double excitations greater than 0.034479
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1389852606 3.7819813257
|
||
2 0.2555569348 6.9540579394
|
||
3 0.4024145430 10.9502567401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.561399818773709
|
||
@@ 2 2 -7.444828144609605
|
||
@@ 2 3 -7.297970536416849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 0.4474 %
|
||
|
||
||T1||/||T2|| : 14.8456
|
||
|
||
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 | | 0.773568 |
|
||
| 2 1 | 2 2 | 6 | | 0.603364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022836 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.033544 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024093 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027332 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.019786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.013442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 0.8782 %
|
||
|
||
||T1||/||T2|| : 10.5973
|
||
|
||
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 | | -0.618515 |
|
||
| 2 1 | 2 2 | 6 | | 0.766890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031736 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042590 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028503 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.031469 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021311 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026336 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034319 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.023314 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.024247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 0.5441 %
|
||
|
||
||T1||/||T2|| : 13.4578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.212648 |
|
||
| 2 1 | 3 2 | 7 | | -0.971871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.014967 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015976 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031399 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.035690 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029689 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.026445 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.020745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014820
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1697816589 4.6199939527
|
||
2 0.2713645780 7.3842057933
|
||
3 0.4457222134 12.1287183984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.530603420452445
|
||
@@ 3 2 -7.429020501360935
|
||
@@ 3 3 -7.254662866024436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8514 %
|
||
|
||
Double Excitation Contribution : 4.1486 %
|
||
|
||
||T1||/||T2|| : 4.8067
|
||
|
||
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 | | 0.876233 |
|
||
| 3 1 | 2 2 | 6 | | 0.435993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087656 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.103209 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.079117 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.070386 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.049991 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195807
|
||
|
||
Printed all double excitations greater than 0.040736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3800 %
|
||
|
||
Double Excitation Contribution : 3.6200 %
|
||
|
||
||T1||/||T2|| : 5.1599
|
||
|
||
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 | | -0.431190 |
|
||
| 3 1 | 2 2 | 6 | | 0.881838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.048649 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073099 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.046996 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066757 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073081 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.077654 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.050632 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.050008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0281 %
|
||
|
||
Double Excitation Contribution : 2.9719 %
|
||
|
||
||T1||/||T2|| : 5.7139
|
||
|
||
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 | | -0.984794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.035129 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051630 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.082384 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.060073 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081497 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.197006
|
||
|
||
Printed all double excitations greater than 0.034479
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1389852606 3.7819813257
|
||
2 0.2555569348 6.9540579394
|
||
3 0.4024145430 10.9502567401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.561399818773708
|
||
@@ 3 2 -7.444828144609605
|
||
@@ 3 3 -7.297970536416850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 0.4474 %
|
||
|
||
||T1||/||T2|| : 14.8456
|
||
|
||
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 | | 0.773568 |
|
||
| 3 1 | 2 2 | 6 | | 0.603364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022836 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.033544 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024093 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027332 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.019786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.013442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 0.8782 %
|
||
|
||
||T1||/||T2|| : 10.5973
|
||
|
||
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 | | -0.618515 |
|
||
| 3 1 | 2 2 | 6 | | 0.766890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031736 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042590 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028503 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.031469 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021311 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026336 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034319 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.023314 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.024247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 0.5441 %
|
||
|
||
||T1||/||T2|| : 13.4578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.212648 |
|
||
| 3 1 | 3 2 | 7 | | -0.971871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.014967 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015976 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031399 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.035690 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029689 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.026445 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.020745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014820
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4252350171 11.5712334301
|
||
2 0.7077673623 19.2593296266
|
||
3 0.8365960532 22.7649366324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.275150062264361
|
||
@@ 4 2 -6.992617717084818
|
||
@@ 4 3 -6.863789026167943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4301 %
|
||
|
||
Double Excitation Contribution : 4.5699 %
|
||
|
||
||T1||/||T2|| : 4.5697
|
||
|
||
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 | | 0.976878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.051567 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.049882 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.049882 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.064716 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.077988 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.089034 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.089964 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.067808 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.052198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.195377
|
||
|
||
Printed all double excitations greater than 0.042755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2287 %
|
||
|
||
Double Excitation Contribution : 99.7713 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
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 | | 0.047823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.009565
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7649 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 | 0.707114 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4212566656 11.4629769778
|
||
2 0.7070549784 19.2399446756
|
||
3 0.8365989732 22.7650160889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.279128413806683
|
||
@@ 4 2 -6.993330100947552
|
||
@@ 4 3 -6.863786106192887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 0.5383 %
|
||
|
||
||T1||/||T2|| : 13.5372
|
||
|
||
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 | | 0.997279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029235 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.038841 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.032357 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.030702 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.025181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.014734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2399 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 : 22.7650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9971 %
|
||
|
||
||T1||/||T2|| : 0.0054
|
||
|
||
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 | | -0.005400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001080
|
||
|
||
|
||
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 : -7.7003850793750566
|
||
Iter. 1: Coupled cluster CCSD energy : -7.7082950575784519
|
||
Iter. 2: Coupled cluster CCSD energy : -7.7117352747922272
|
||
Iter. 3: Coupled cluster CCSD energy : -7.7118585416551015
|
||
Iter. 4: Coupled cluster CCSD energy : -7.7119169135508203
|
||
Iter. 5: Coupled cluster CCSD energy : -7.7119199997870274
|
||
Iter. 6: Coupled cluster CCSD energy : -7.7119223849893865
|
||
Iter. 7: Coupled cluster CCSD energy : -7.7119254426989139
|
||
Iter. 8: Coupled cluster CCSD energy : -7.7119253818475331
|
||
Iter. 9: Coupled cluster CCSD energy : -7.7119252781416643
|
||
Iter. 10: Coupled cluster CCSD energy : -7.7119251904868333
|
||
Iter. 11: Coupled cluster CCSD energy : -7.7119251720998623
|
||
Iter. 12: Coupled cluster CCSD energy : -7.7119251771959521
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.711925177196
|
||
Final 2-norm of the CC vector function: 3.17717445D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.6660330805
|
||
|
||
Total RSTAR energy: -7.7003850794
|
||
|
||
Total CCSD energy: -7.7119251772
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1132123913 3.0806658774
|
||
2 0.2306910946 6.2774240091
|
||
3 0.2560452333 6.9673452180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.598712785879424
|
||
@@ 1 2 -7.481234082593202
|
||
@@ 1 3 -7.455879943912315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6293 %
|
||
|
||
Double Excitation Contribution : 8.3707 %
|
||
|
||
||T1||/||T2|| : 3.3085
|
||
|
||
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 | | 0.878250 |
|
||
| 1 1 | 3 2 | 12 | | -0.330683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.109980 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160504 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.118241 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096199 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.092919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191446
|
||
|
||
Printed all double excitations greater than 0.057864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6919 %
|
||
|
||
Double Excitation Contribution : 8.3081 %
|
||
|
||
||T1||/||T2|| : 3.3221
|
||
|
||
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 | | 0.932181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.097629 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164696 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.093973 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130325 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.191512
|
||
|
||
Printed all double excitations greater than 0.057648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5812 %
|
||
|
||
Double Excitation Contribution : 8.4188 %
|
||
|
||
||T1||/||T2|| : 3.2982
|
||
|
||
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 | | 0.349181 |
|
||
| 1 1 | 3 2 | 12 | | 0.877122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.062566 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108544 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.067852 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.141036 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.111800 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104124 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.191396
|
||
|
||
Printed all double excitations greater than 0.058030
|
||
|
||
--------------------------
|
||
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 0.0992637899 2.7011051255
|
||
2 0.2064655863 5.6182143939
|
||
3 0.2546567679 6.9295631519
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.612661387281666
|
||
@@ 1 2 -7.505459590934186
|
||
@@ 1 3 -7.457268409337625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0074 % / 1.1396 %
|
||
|
||
||T1||/||T2|| : 9.2833
|
||
|
||
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 | | 0.875010 |
|
||
| 1 1 | 2 2 | 11 | | -0.326920 |
|
||
| 1 1 | 3 2 | 12 | | -0.302534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049588 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.047778 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048508 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.021420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.8195 %
|
||
|
||
||T1||/||T2|| : 7.3396
|
||
|
||
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 | | 0.241356 |
|
||
| 1 1 | 2 2 | 11 | | 0.905019 |
|
||
| 1 1 | 3 2 | 12 | | -0.272074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.081179 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044519 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.055832 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.051976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.027000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.2419 %
|
||
|
||
||T1||/||T2|| : 6.5946
|
||
|
||
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 | | 0.374702 |
|
||
| 1 1 | 3 2 | 12 | | 0.893916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048091 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057663 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031952 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070982 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055145 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053566 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
|
||
Printed all double excitations greater than 0.029985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1606297928 4.3709590074
|
||
2 0.2646714514 7.2020765545
|
||
3 0.4347719845 11.8307475152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.551295384396758
|
||
@@ 2 2 -7.447253725755921
|
||
@@ 2 3 -7.277153192651017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9824 %
|
||
|
||
Double Excitation Contribution : 10.0176 %
|
||
|
||
||T1||/||T2|| : 2.9971
|
||
|
||
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 | | 0.844818 |
|
||
| 2 1 | 2 2 | 6 | | 0.430208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.123611 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152603 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.110491 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.111898 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105164 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.074373 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076590 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.068656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189718
|
||
|
||
Printed all double excitations greater than 0.063301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1523 %
|
||
|
||
Double Excitation Contribution : 8.8477 %
|
||
|
||
||T1||/||T2|| : 3.2097
|
||
|
||
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 | | -0.431958 |
|
||
| 2 1 | 2 2 | 6 | | 0.851354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086035 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074230 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.118836 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129846 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117209 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088342 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190947
|
||
|
||
Printed all double excitations greater than 0.059490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5585 %
|
||
|
||
Double Excitation Contribution : 9.4415 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | -0.950594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.113299 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170116 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105737 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138410 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1365127957 3.7147021332
|
||
2 0.2502130337 6.8086429935
|
||
3 0.3965986198 10.7919974193
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.575412381501094
|
||
@@ 2 2 -7.461712143528988
|
||
@@ 2 3 -7.315326557441091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 1.5513 %
|
||
|
||
||T1||/||T2|| : 7.9552
|
||
|
||
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 | | 0.782927 |
|
||
| 2 1 | 2 2 | 6 | | 0.585134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044932 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060093 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041425 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047007 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042154 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025368 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.024945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1797 %
|
||
|
||
||T1||/||T2|| : 6.6933
|
||
|
||
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 | | -0.589506 |
|
||
| 2 1 | 2 2 | 6 | | 0.781924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.043776 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.056949 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.039851 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047711 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043768 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045756 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059608 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039371 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041392 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197805
|
||
|
||
|
||
Printed all double excitations greater than 0.029553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 1.9833 %
|
||
|
||
||T1||/||T2|| : 7.0214
|
||
|
||
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 | | -0.968893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.067945 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072622 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050507 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.047947 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198002
|
||
|
||
|
||
Printed all double excitations greater than 0.028200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1606297928 4.3709590074
|
||
2 0.2646714514 7.2020765545
|
||
3 0.4347719845 11.8307475152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.551295384396754
|
||
@@ 3 2 -7.447253725755923
|
||
@@ 3 3 -7.277153192651017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9824 %
|
||
|
||
Double Excitation Contribution : 10.0176 %
|
||
|
||
||T1||/||T2|| : 2.9971
|
||
|
||
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 | | 0.844818 |
|
||
| 3 1 | 2 2 | 6 | | 0.430208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.123611 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152603 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.110491 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.111898 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105164 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.074373 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076590 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.068656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189718
|
||
|
||
Printed all double excitations greater than 0.063301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1523 %
|
||
|
||
Double Excitation Contribution : 8.8477 %
|
||
|
||
||T1||/||T2|| : 3.2097
|
||
|
||
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 | | -0.431958 |
|
||
| 3 1 | 2 2 | 6 | | 0.851354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086035 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074230 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.118836 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129846 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117209 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088342 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190947
|
||
|
||
Printed all double excitations greater than 0.059490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5585 %
|
||
|
||
Double Excitation Contribution : 9.4415 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | -0.950594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.113299 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170116 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105737 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138410 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1365127957 3.7147021332
|
||
2 0.2502130337 6.8086429935
|
||
3 0.3965986198 10.7919974193
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.575412381501094
|
||
@@ 3 2 -7.461712143528987
|
||
@@ 3 3 -7.315326557441090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 1.5513 %
|
||
|
||
||T1||/||T2|| : 7.9552
|
||
|
||
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 | | 0.782927 |
|
||
| 3 1 | 2 2 | 6 | | 0.585134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044932 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060093 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041425 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047007 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042154 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025368 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.024945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1797 %
|
||
|
||
||T1||/||T2|| : 6.6933
|
||
|
||
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 | | -0.589506 |
|
||
| 3 1 | 2 2 | 6 | | 0.781924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.043776 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.056949 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.039851 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047711 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043768 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045756 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059608 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039371 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041392 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197805
|
||
|
||
|
||
Printed all double excitations greater than 0.029553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 1.9833 %
|
||
|
||
||T1||/||T2|| : 7.0214
|
||
|
||
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 | | -0.968893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.067945 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072622 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050507 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.047947 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198002
|
||
|
||
|
||
Printed all double excitations greater than 0.028200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4087453735 11.1225274026
|
||
2 0.5339031846 14.5282446882
|
||
3 0.6447802414 17.5453628809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.303179803686541
|
||
@@ 4 2 -7.178021992554796
|
||
@@ 4 3 -7.067144935754251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8168 %
|
||
|
||
Double Excitation Contribution : 15.1832 %
|
||
|
||
||T1||/||T2|| : 2.3635
|
||
|
||
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 | | 0.920956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.089032 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.119613 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.119613 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.154657 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.086130 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.086130 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107168 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141673 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.103175 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106547 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.097691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.184192
|
||
|
||
Printed all double excitations greater than 0.077931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6821 %
|
||
|
||
Double Excitation Contribution : 95.3179 %
|
||
|
||
||T1||/||T2|| : 0.2216
|
||
|
||
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 | | -0.216377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.425809 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.459302 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.459302 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.401534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9007
|
||
|
||
Printed all single excitations greater than 0.043276
|
||
|
||
Printed all double excitations greater than 0.195262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5454 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 | 0.658441 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.235616 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.658441 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.235616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
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 0.4133560598 11.2479905592
|
||
2 0.5091739794 13.8553287836
|
||
3 0.6496901750 17.6789689696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.298569117380396
|
||
@@ 4 2 -7.202751197779556
|
||
@@ 4 3 -7.062235002188059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.1093 %
|
||
|
||
||T1||/||T2|| : 6.8058
|
||
|
||
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 | | 0.989375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.063274 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079821 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058127 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.056966 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197875
|
||
|
||
|
||
Printed all double excitations greater than 0.029074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
|
||
|
||
||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 | -0.415685 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470485 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470487 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9132
|
||
|
||
|
||
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 : 17.6790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 99.6800 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
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 | | -0.056102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.656368 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.232338 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.656368 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.232364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.011220
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
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 : -7.7119251771959521
|
||
Iter. 1: Coupled cluster CC3 energy : -7.7120002133078129
|
||
Iter. 2: Coupled cluster CC3 energy : -7.7120169204368523
|
||
Iter. 3: Coupled cluster CC3 energy : -7.7120231207290315
|
||
Iter. 4: Coupled cluster CC3 energy : -7.7120238548702753
|
||
Iter. 5: Coupled cluster CC3 energy : -7.7120238479093022
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.712023847909
|
||
Final 2-norm of the CC vector function: 4.49590780D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.6660330805
|
||
|
||
Total RSTAR energy: -7.7119251772
|
||
|
||
Total CC3 energy: -7.7120238479
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.256045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1129115962 3.0724808265
|
||
2 0.2305500948 6.2735872086
|
||
3 0.2559405431 6.9644964539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.599112251689070
|
||
@@ 1 2 -7.481473753134058
|
||
@@ 1 3 -7.456083304782519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4526 %
|
||
|
||
Double Excitation Contribution : 8.5474 %
|
||
|
||
||T1||/||T2|| : 3.2710
|
||
|
||
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 | | 0.877180 |
|
||
| 1 1 | 3 2 | 12 | | -0.330324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162641 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096392 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.191262
|
||
|
||
Printed all double excitations greater than 0.058472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5662 %
|
||
|
||
Double Excitation Contribution : 8.4338 %
|
||
|
||
||T1||/||T2|| : 3.2950
|
||
|
||
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 | | 0.931235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099019 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166262 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094742 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191380
|
||
|
||
Printed all double excitations greater than 0.058082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4349 %
|
||
|
||
Double Excitation Contribution : 8.5651 %
|
||
|
||
||T1||/||T2|| : 3.2673
|
||
|
||
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 | | 0.349299 |
|
||
| 1 1 | 3 2 | 12 | | 0.876483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.063409 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110040 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.068360 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142590 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112959 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104481 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.191243
|
||
|
||
Printed all double excitations greater than 0.058532
|
||
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= 0.255941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112912 3.072481
|
||
2 0.230550 6.273587
|
||
3 0.255941 6.964497
|
||
|
||
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 -7.456083302085741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4526 %
|
||
|
||
Double Excitation Contribution : 8.5474 %
|
||
|
||
||T1||/||T2|| : 3.2710
|
||
|
||
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 | | 0.877180 |
|
||
| 1 1 | 3 2 | 12 | | -0.330324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162641 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096392 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.191262
|
||
|
||
Printed all double excitations greater than 0.058472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5662 %
|
||
|
||
Double Excitation Contribution : 8.4338 %
|
||
|
||
||T1||/||T2|| : 3.2950
|
||
|
||
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 | | 0.931235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099019 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166262 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094742 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191380
|
||
|
||
Printed all double excitations greater than 0.058082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4349 %
|
||
|
||
Double Excitation Contribution : 8.5651 %
|
||
|
||
||T1||/||T2|| : 3.2673
|
||
|
||
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 | | 0.349299 |
|
||
| 1 1 | 3 2 | 12 | | 0.876483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.063409 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110040 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.068360 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142590 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112959 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104481 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.191243
|
||
|
||
Printed all double excitations greater than 0.058532
|
||
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= 0.230550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112913 3.072514
|
||
2 0.230550 6.273596
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.481473412067155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4526 %
|
||
|
||
Double Excitation Contribution : 8.5474 %
|
||
|
||
||T1||/||T2|| : 3.2710
|
||
|
||
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 | | 0.877181 |
|
||
| 1 1 | 3 2 | 12 | | -0.330325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162640 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096393 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.191262
|
||
|
||
Printed all double excitations greater than 0.058472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5661 %
|
||
|
||
Double Excitation Contribution : 8.4339 %
|
||
|
||
||T1||/||T2|| : 3.2950
|
||
|
||
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 | | 0.931236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099020 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166263 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094743 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191380
|
||
|
||
Printed all double excitations greater than 0.058082
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112921 3.072748
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.599102444452575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4569 %
|
||
|
||
Double Excitation Contribution : 8.5431 %
|
||
|
||
||T1||/||T2|| : 3.2719
|
||
|
||
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 | | 0.877207 |
|
||
| 1 1 | 3 2 | 12 | | -0.330327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111538 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162589 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119475 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096391 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.191266
|
||
|
||
Printed all double excitations greater than 0.058457
|
||
|
||
--------------------------
|
||
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= 0.254657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0992782267 2.7014979716
|
||
2 0.2064615836 5.6181054750
|
||
3 0.2545580427 6.9268767047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.612745621167088
|
||
@@ 1 2 -7.505562264344610
|
||
@@ 1 3 -7.457465805169161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
|
||
|
||
||T1||/||T2|| : 9.1994
|
||
|
||
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 | | 0.874947 |
|
||
| 1 1 | 2 2 | 11 | | -0.326409 |
|
||
| 1 1 | 3 2 | 12 | | -0.302985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 1.8518 %
|
||
|
||
||T1||/||T2|| : 7.2738
|
||
|
||
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 | | 0.240614 |
|
||
| 1 1 | 2 2 | 11 | | 0.905169 |
|
||
| 1 1 | 3 2 | 12 | | -0.271523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082314 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0061 % / 2.2861 %
|
||
|
||
||T1||/||T2|| : 6.5289
|
||
|
||
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 | | 0.374822 |
|
||
| 1 1 | 3 2 | 12 | | 0.893614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048613 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.058666 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.032165 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071865 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055759 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053804 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.197695
|
||
|
||
|
||
Printed all double excitations greater than 0.030280
|
||
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= 0.254558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099278 2.701498
|
||
2 0.206462 5.618105
|
||
3 0.254558 6.926877
|
||
|
||
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 -7.457465808087743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
|
||
|
||
||T1||/||T2|| : 9.1994
|
||
|
||
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 | | 0.874947 |
|
||
| 1 1 | 2 2 | 11 | | -0.326409 |
|
||
| 1 1 | 3 2 | 12 | | -0.302985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 1.8518 %
|
||
|
||
||T1||/||T2|| : 7.2738
|
||
|
||
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 | | 0.240614 |
|
||
| 1 1 | 2 2 | 11 | | 0.905169 |
|
||
| 1 1 | 3 2 | 12 | | -0.271523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082314 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0061 % / 2.2861 %
|
||
|
||
||T1||/||T2|| : 6.5289
|
||
|
||
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 | | 0.374822 |
|
||
| 1 1 | 3 2 | 12 | | 0.893614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048613 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.058666 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.032165 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071865 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055759 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053804 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.197695
|
||
|
||
|
||
Printed all double excitations greater than 0.030280
|
||
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= 0.206462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099277 2.701456
|
||
2 0.206460 5.618073
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.505563464532111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
|
||
|
||
||T1||/||T2|| : 9.1994
|
||
|
||
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 | | 0.874947 |
|
||
| 1 1 | 2 2 | 11 | | -0.326407 |
|
||
| 1 1 | 3 2 | 12 | | -0.302986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 1.8518 %
|
||
|
||
||T1||/||T2|| : 7.2738
|
||
|
||
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 | | 0.240608 |
|
||
| 1 1 | 2 2 | 11 | | 0.905170 |
|
||
| 1 1 | 3 2 | 12 | | -0.271521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082313 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027240
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.099277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099273 2.701365
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.612750507099792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
|
||
|
||
||T1||/||T2|| : 9.1994
|
||
|
||
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 | | 0.874947 |
|
||
| 1 1 | 2 2 | 11 | | -0.326407 |
|
||
| 1 1 | 3 2 | 12 | | -0.302986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.434772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1604133451 4.3650691650
|
||
2 0.2645028651 7.1974890859
|
||
3 0.4346489269 11.8273989459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.551610502841460
|
||
@@ 2 2 -7.447520982845802
|
||
@@ 2 3 -7.277374921025261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8051 %
|
||
|
||
Double Excitation Contribution : 10.1949 %
|
||
|
||
||T1||/||T2|| : 2.9680
|
||
|
||
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 | | 0.843554 |
|
||
| 2 1 | 2 2 | 6 | | 0.430622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189531
|
||
|
||
Printed all double excitations greater than 0.063859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9946 %
|
||
|
||
Double Excitation Contribution : 9.0054 %
|
||
|
||
||T1||/||T2|| : 3.1787
|
||
|
||
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 | | -0.432672 |
|
||
| 2 1 | 2 2 | 6 | | 0.850063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190782
|
||
|
||
Printed all double excitations greater than 0.060018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3914 %
|
||
|
||
Double Excitation Contribution : 9.6086 %
|
||
|
||
||T1||/||T2|| : 3.0671
|
||
|
||
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 | | -0.949703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061996
|
||
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= 0.434649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160413 4.365069
|
||
2 0.264503 7.197489
|
||
3 0.434649 11.827399
|
||
|
||
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 -7.277374917057288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8051 %
|
||
|
||
Double Excitation Contribution : 10.1949 %
|
||
|
||
||T1||/||T2|| : 2.9680
|
||
|
||
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 | | 0.843554 |
|
||
| 2 1 | 2 2 | 6 | | 0.430622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189531
|
||
|
||
Printed all double excitations greater than 0.063859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9946 %
|
||
|
||
Double Excitation Contribution : 9.0054 %
|
||
|
||
||T1||/||T2|| : 3.1787
|
||
|
||
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 | | -0.432672 |
|
||
| 2 1 | 2 2 | 6 | | 0.850063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190782
|
||
|
||
Printed all double excitations greater than 0.060018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3914 %
|
||
|
||
Double Excitation Contribution : 9.6086 %
|
||
|
||
||T1||/||T2|| : 3.0671
|
||
|
||
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 | | -0.949703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061996
|
||
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= 0.264503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160421 4.365290
|
||
2 0.264509 7.197665
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.447514507844151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8106 %
|
||
|
||
Double Excitation Contribution : 10.1894 %
|
||
|
||
||T1||/||T2|| : 2.9689
|
||
|
||
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 | | 0.843592 |
|
||
| 2 1 | 2 2 | 6 | | 0.430612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189537
|
||
|
||
Printed all double excitations greater than 0.063842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9992 %
|
||
|
||
Double Excitation Contribution : 9.0008 %
|
||
|
||
||T1||/||T2|| : 3.1796
|
||
|
||
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 | | -0.432655 |
|
||
| 2 1 | 2 2 | 6 | | 0.850099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086991 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074732 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120708 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131198 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118044 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088498 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190787
|
||
|
||
Printed all double excitations greater than 0.060003
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160427 4.365428
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.551597311696883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8106 %
|
||
|
||
Double Excitation Contribution : 10.1894 %
|
||
|
||
||T1||/||T2|| : 2.9689
|
||
|
||
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 | | 0.843592 |
|
||
| 2 1 | 2 2 | 6 | | 0.430612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189537
|
||
|
||
Printed all double excitations greater than 0.063842
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.396599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1364493400 3.7129754159
|
||
2 0.2501232174 6.8061989690
|
||
3 0.3964871810 10.7889650167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.575574507910051
|
||
@@ 2 2 -7.461900630492287
|
||
@@ 2 3 -7.315536666900968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782611 |
|
||
| 2 1 | 2 2 | 6 | | 0.585305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
|
||
|
||
||T1||/||T2|| : 6.6313
|
||
|
||
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 | | -0.589391 |
|
||
| 2 1 | 2 2 | 6 | | 0.781774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
|
||
|
||
||T1||/||T2|| : 6.9372
|
||
|
||
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 | | -0.968700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
|
||
Printed all double excitations greater than 0.028535
|
||
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= 0.396487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136449 3.712975
|
||
2 0.250123 6.806199
|
||
3 0.396487 10.788965
|
||
|
||
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 -7.315536669257177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782611 |
|
||
| 2 1 | 2 2 | 6 | | 0.585305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
|
||
|
||
||T1||/||T2|| : 6.6313
|
||
|
||
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 | | -0.589391 |
|
||
| 2 1 | 2 2 | 6 | | 0.781774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
|
||
|
||
||T1||/||T2|| : 6.9372
|
||
|
||
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 | | -0.968700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
|
||
Printed all double excitations greater than 0.028535
|
||
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= 0.250123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136447 3.712908
|
||
2 0.250120 6.806107
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.461904015539016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782621 |
|
||
| 2 1 | 2 2 | 6 | | 0.585292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
|
||
|
||
||T1||/||T2|| : 6.6313
|
||
|
||
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 | | -0.589377 |
|
||
| 2 1 | 2 2 | 6 | | 0.781785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044486 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057605 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040242 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047915 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046410 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039754 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029823
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136445 3.712861
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.575578719120889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782621 |
|
||
| 2 1 | 2 2 | 6 | | 0.585292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.434772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1604133451 4.3650691650
|
||
2 0.2645028651 7.1974890859
|
||
3 0.4346489269 11.8273989459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.551610502841459
|
||
@@ 3 2 -7.447520982845803
|
||
@@ 3 3 -7.277374921025262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8051 %
|
||
|
||
Double Excitation Contribution : 10.1949 %
|
||
|
||
||T1||/||T2|| : 2.9680
|
||
|
||
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 | | 0.843554 |
|
||
| 3 1 | 2 2 | 6 | | 0.430622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189531
|
||
|
||
Printed all double excitations greater than 0.063859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9946 %
|
||
|
||
Double Excitation Contribution : 9.0054 %
|
||
|
||
||T1||/||T2|| : 3.1787
|
||
|
||
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 | | -0.432672 |
|
||
| 3 1 | 2 2 | 6 | | 0.850063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190782
|
||
|
||
Printed all double excitations greater than 0.060018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3914 %
|
||
|
||
Double Excitation Contribution : 9.6086 %
|
||
|
||
||T1||/||T2|| : 3.0671
|
||
|
||
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 | | -0.949703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061996
|
||
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= 0.434649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160413 4.365069
|
||
2 0.264503 7.197489
|
||
3 0.434649 11.827399
|
||
|
||
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 -7.277374917057287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8051 %
|
||
|
||
Double Excitation Contribution : 10.1949 %
|
||
|
||
||T1||/||T2|| : 2.9680
|
||
|
||
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 | | 0.843554 |
|
||
| 3 1 | 2 2 | 6 | | 0.430622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189531
|
||
|
||
Printed all double excitations greater than 0.063859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9946 %
|
||
|
||
Double Excitation Contribution : 9.0054 %
|
||
|
||
||T1||/||T2|| : 3.1787
|
||
|
||
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 | | -0.432672 |
|
||
| 3 1 | 2 2 | 6 | | 0.850063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190782
|
||
|
||
Printed all double excitations greater than 0.060018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3914 %
|
||
|
||
Double Excitation Contribution : 9.6086 %
|
||
|
||
||T1||/||T2|| : 3.0671
|
||
|
||
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 | | -0.949703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061996
|
||
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= 0.264503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160421 4.365290
|
||
2 0.264509 7.197665
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.447514507844152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8106 %
|
||
|
||
Double Excitation Contribution : 10.1894 %
|
||
|
||
||T1||/||T2|| : 2.9689
|
||
|
||
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 | | 0.843592 |
|
||
| 3 1 | 2 2 | 6 | | 0.430612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189537
|
||
|
||
Printed all double excitations greater than 0.063842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9992 %
|
||
|
||
Double Excitation Contribution : 9.0008 %
|
||
|
||
||T1||/||T2|| : 3.1796
|
||
|
||
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 | | -0.432655 |
|
||
| 3 1 | 2 2 | 6 | | 0.850099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086991 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074732 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120708 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131198 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118044 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088498 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190787
|
||
|
||
Printed all double excitations greater than 0.060003
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160427 4.365428
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.551597311696882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8106 %
|
||
|
||
Double Excitation Contribution : 10.1894 %
|
||
|
||
||T1||/||T2|| : 2.9689
|
||
|
||
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 | | 0.843592 |
|
||
| 3 1 | 2 2 | 6 | | 0.430612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189537
|
||
|
||
Printed all double excitations greater than 0.063842
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.396599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1364493400 3.7129754159
|
||
2 0.2501232174 6.8061989690
|
||
3 0.3964871810 10.7889650167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.575574507910051
|
||
@@ 3 2 -7.461900630492288
|
||
@@ 3 3 -7.315536666900968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782611 |
|
||
| 3 1 | 2 2 | 6 | | 0.585305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
|
||
|
||
||T1||/||T2|| : 6.6313
|
||
|
||
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 | | -0.589391 |
|
||
| 3 1 | 2 2 | 6 | | 0.781774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
|
||
|
||
||T1||/||T2|| : 6.9372
|
||
|
||
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 | | -0.968700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
|
||
Printed all double excitations greater than 0.028535
|
||
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= 0.396487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136449 3.712975
|
||
2 0.250123 6.806199
|
||
3 0.396487 10.788965
|
||
|
||
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 -7.315536669257177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782611 |
|
||
| 3 1 | 2 2 | 6 | | 0.585305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
|
||
|
||
||T1||/||T2|| : 6.6313
|
||
|
||
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 | | -0.589391 |
|
||
| 3 1 | 2 2 | 6 | | 0.781774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
|
||
|
||
||T1||/||T2|| : 6.9372
|
||
|
||
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 | | -0.968700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
|
||
Printed all double excitations greater than 0.028535
|
||
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= 0.250123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136447 3.712908
|
||
2 0.250120 6.806107
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.461904015539017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782621 |
|
||
| 3 1 | 2 2 | 6 | | 0.585292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
|
||
|
||
||T1||/||T2|| : 6.6313
|
||
|
||
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 | | -0.589377 |
|
||
| 3 1 | 2 2 | 6 | | 0.781785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044486 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057605 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040242 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047915 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046410 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039754 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029823
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136445 3.712861
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.575578719120889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
|
||
|
||
||T1||/||T2|| : 7.8752
|
||
|
||
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 | | 0.782621 |
|
||
| 3 1 | 2 2 | 6 | | 0.585292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.644780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4081664923 11.1067752436
|
||
2 0.5271002953 14.3431286522
|
||
3 0.6375904735 17.3497193443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.303857355611127
|
||
@@ 4 2 -7.184923552622449
|
||
@@ 4 3 -7.074433374362197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1530 %
|
||
|
||
Double Excitation Contribution : 15.8470 %
|
||
|
||
||T1||/||T2|| : 2.3044
|
||
|
||
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 | | 0.917345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094255 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125548 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125548 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160397 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088280 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088280 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106856 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141687 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102507 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106181 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.183470
|
||
|
||
Printed all double excitations greater than 0.079617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1469 %
|
||
|
||
Double Excitation Contribution : 94.8531 %
|
||
|
||
||T1||/||T2|| : 0.2329
|
||
|
||
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 | | -0.226865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427156 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458767 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458767 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9021
|
||
|
||
Printed all single excitations greater than 0.045374
|
||
|
||
Printed all double excitations greater than 0.194785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3497 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 | 0.659814 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.232074 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.659814 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
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= 0.637590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408168 11.106803
|
||
2 0.527112 14.343446
|
||
3 0.637603 17.350058
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.074420942844219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1539 %
|
||
|
||
Double Excitation Contribution : 15.8461 %
|
||
|
||
||T1||/||T2|| : 2.3045
|
||
|
||
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 | | 0.917350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094245 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125537 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125537 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160388 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088277 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088277 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106860 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141690 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102510 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106182 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.183471
|
||
|
||
Printed all double excitations greater than 0.079614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1460 %
|
||
|
||
Double Excitation Contribution : 94.8540 %
|
||
|
||
||T1||/||T2|| : 0.2329
|
||
|
||
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 | | -0.226844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427158 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458770 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458770 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9021
|
||
|
||
Printed all single excitations greater than 0.045370
|
||
|
||
Printed all double excitations greater than 0.194786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3501 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 | 0.659814 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.232084 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.659814 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
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= 0.527112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408183 11.107214
|
||
2 0.527286 14.348169
|
||
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= 0.527286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408183 11.107214
|
||
2 0.527285 14.348162
|
||
|
||
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 -7.184738598384947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1707 %
|
||
|
||
Double Excitation Contribution : 15.8293 %
|
||
|
||
||T1||/||T2|| : 2.3060
|
||
|
||
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 | | 0.917442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094088 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125375 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125375 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160256 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088229 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088229 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106874 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141704 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102506 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106203 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.183489
|
||
|
||
Printed all double excitations greater than 0.079572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1328 %
|
||
|
||
Double Excitation Contribution : 94.8672 %
|
||
|
||
||T1||/||T2|| : 0.2326
|
||
|
||
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 | | -0.226554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427179 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458809 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458809 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9021
|
||
|
||
Printed all single excitations greater than 0.045311
|
||
|
||
Printed all double excitations greater than 0.194800
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408198 11.107629
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.303825974636322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1790 %
|
||
|
||
Double Excitation Contribution : 15.8210 %
|
||
|
||
||T1||/||T2|| : 2.3067
|
||
|
||
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 | | 0.917487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094027 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125320 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125320 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160216 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088215 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088215 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106834 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141670 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102479 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106206 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.183498
|
||
|
||
Printed all double excitations greater than 0.079551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.649690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4132640941 11.2454880458
|
||
2 0.5021576627 13.6644050924
|
||
3 0.6425091340 17.4835629028
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.298759753770968
|
||
@@ 4 2 -7.209866185256973
|
||
@@ 4 3 -7.069514713943258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
|
||
|
||
||T1||/||T2|| : 6.7338
|
||
|
||
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 | | 0.989150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
|
||
Printed all double excitations greater than 0.029379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
|
||
|
||
||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 | -0.418169 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471777 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471777 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9156
|
||
|
||
|
||
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 : 17.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 99.6728 %
|
||
|
||
||T1||/||T2|| : 0.0568
|
||
|
||
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 | | -0.056722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.657718 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.228761 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.657723 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.228766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.011344
|
||
|
||
|
||
Printed all double excitations greater than 0.199678
|
||
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= 0.642509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413264 11.245484
|
||
2 0.502170 13.664731
|
||
3 0.642522 17.483902
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.069502252980818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
|
||
|
||
||T1||/||T2|| : 6.7339
|
||
|
||
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 | | 0.989150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
|
||
Printed all double excitations greater than 0.029379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
|
||
|
||
||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 | -0.418169 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471777 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471777 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9156
|
||
|
||
|
||
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 : 17.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 99.6729 %
|
||
|
||
||T1||/||T2|| : 0.0568
|
||
|
||
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 | | -0.056719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.657718 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.228761 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.657723 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.228766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.011344
|
||
|
||
|
||
Printed all double excitations greater than 0.199678
|
||
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= 0.502170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413261 11.245396
|
||
2 0.502395 13.670852
|
||
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= 0.502395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413261 11.245396
|
||
2 0.502394 13.670843
|
||
|
||
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 -7.209629598092778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
|
||
|
||
||T1||/||T2|| : 6.7339
|
||
|
||
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 | | 0.989150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
|
||
Printed all double excitations greater than 0.029379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
|
||
|
||
||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 | -0.418118 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471748 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471748 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9155
|
||
|
||
|
||
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= 0.413261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413259 11.245344
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.298765039579695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
|
||
|
||
||T1||/||T2|| : 6.7339
|
||
|
||
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 | | 0.989150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
|
||
Printed all double excitations greater than 0.029379
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.6660330805
|
||
Total MP2 energy: -7.7002628627
|
||
Total CC2 energy: -7.7003850794
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1205961 | 3.28159 | 26467.775 | 96.99 |
|
||
| ^1A1 | 2 | 0.2403095 | 6.53915 | 52741.835 | 96.89 |
|
||
| ^1A1 | 3 | 0.2618855 | 7.12627 | 57477.218 | 96.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0997698 | 2.71487 | 21896.937 | 99.54 |
|
||
| ^3A1 | 2 | 0.2104022 | 5.72534 | 46177.955 | 99.32 |
|
||
| ^3A1 | 3 | 0.2605625 | 7.09027 | 57186.850 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1697817 | 4.61999 | 37262.767 | 95.85 |
|
||
| ^1B1 | 2 | 0.2713646 | 7.38421 | 59557.640 | 96.38 |
|
||
| ^1B1 | 3 | 0.4457222 | 12.12872 | 97824.718 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1389853 | 3.78198 | 30503.739 | 99.55 |
|
||
| ^3B1 | 2 | 0.2555569 | 6.95406 | 56088.264 | 99.12 |
|
||
| ^3B1 | 3 | 0.4024145 | 10.95026 | 88319.783 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1697817 | 4.61999 | 37262.767 | 95.85 |
|
||
| ^1B2 | 2 | 0.2713646 | 7.38421 | 59557.640 | 96.38 |
|
||
| ^1B2 | 3 | 0.4457222 | 12.12872 | 97824.718 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1389853 | 3.78198 | 30503.739 | 99.55 |
|
||
| ^3B2 | 2 | 0.2555569 | 6.95406 | 56088.264 | 99.12 |
|
||
| ^3B2 | 3 | 0.4024145 | 10.95026 | 88319.783 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4252350 | 11.57123 | 93328.298 | 95.43 |
|
||
| ^1A2 | 2 | 0.7077674 | 19.25933 | 155336.979 | 0.23 |
|
||
| ^1A2 | 3 | 0.8365961 | 22.76494 | 183611.609 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4212567 | 11.46298 | 92455.151 | 99.46 |
|
||
| ^3A2 | 2 | 0.7070550 | 19.23994 | 155180.629 | 0.00 |
|
||
| ^3A2 | 3 | 0.8365990 | 22.76502 | 183612.250 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.5797890211
|
||
2 ^1A1 -7.4600755947
|
||
3 ^1A1 -7.4384996032
|
||
1 ^3A1 -7.6006152939
|
||
2 ^3A1 -7.4899828348
|
||
3 ^3A1 -7.4398226143
|
||
1 ^1B1 -7.5306034205
|
||
2 ^1B1 -7.4290205014
|
||
3 ^1B1 -7.2546628660
|
||
1 ^3B1 -7.5613998188
|
||
2 ^3B1 -7.4448281446
|
||
3 ^3B1 -7.2979705364
|
||
1 ^1B2 -7.5306034205
|
||
2 ^1B2 -7.4290205014
|
||
3 ^1B2 -7.2546628660
|
||
1 ^3B2 -7.5613998188
|
||
2 ^3B2 -7.4448281446
|
||
3 ^3B2 -7.2979705364
|
||
1 ^1A2 -7.2751500623
|
||
2 ^1A2 -6.9926177171
|
||
3 ^1A2 -6.8637890262
|
||
1 ^3A2 -7.2791284138
|
||
2 ^3A2 -6.9933301009
|
||
3 ^3A2 -6.8637861062
|
||
|
||
|
||
Total SCF energy: -7.6660330805
|
||
Total RSTAR energy: -7.7003850794
|
||
Total CCSD energy: -7.7119251772
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1132124 | 3.08067 | 24847.248 | 91.63 |
|
||
| ^1A1 | 2 | 0.2306911 | 6.27742 | 50630.842 | 91.69 |
|
||
| ^1A1 | 3 | 0.2560452 | 6.96735 | 56195.433 | 91.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0992638 | 2.70111 | 21785.883 | 98.85 |
|
||
| ^3A1 | 2 | 0.2064656 | 5.61821 | 45313.958 | 98.18 |
|
||
| ^3A1 | 3 | 0.2546568 | 6.92956 | 55890.700 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1606298 | 4.37096 | 35254.164 | 89.98 |
|
||
| ^1B1 | 2 | 0.2646715 | 7.20208 | 58088.669 | 91.15 |
|
||
| ^1B1 | 3 | 0.4347720 | 11.83075 | 95421.420 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1365128 | 3.71470 | 29961.095 | 98.44 |
|
||
| ^3B1 | 2 | 0.2502130 | 6.80864 | 54915.413 | 97.82 |
|
||
| ^3B1 | 3 | 0.3965986 | 10.79200 | 87043.335 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1606298 | 4.37096 | 35254.164 | 89.98 |
|
||
| ^1B2 | 2 | 0.2646715 | 7.20208 | 58088.669 | 91.15 |
|
||
| ^1B2 | 3 | 0.4347720 | 11.83075 | 95421.420 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1365128 | 3.71470 | 29961.095 | 98.44 |
|
||
| ^3B2 | 2 | 0.2502130 | 6.80864 | 54915.413 | 97.82 |
|
||
| ^3B2 | 3 | 0.3965986 | 10.79200 | 87043.335 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4087454 | 11.12253 | 89709.239 | 84.82 |
|
||
| ^1A2 | 2 | 0.5339032 | 14.52824 | 117178.204 | 4.68 |
|
||
| ^1A2 | 3 | 0.6447802 | 17.54536 | 141512.904 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4133561 | 11.24799 | 90721.168 | 97.89 |
|
||
| ^3A2 | 2 | 0.5091740 | 13.85533 | 111750.770 | 0.00 |
|
||
| ^3A2 | 3 | 0.6496902 | 17.67897 | 142590.510 | 0.31 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.5987127859
|
||
2 ^1A1 -7.4812340826
|
||
3 ^1A1 -7.4558799439
|
||
1 ^3A1 -7.6126613873
|
||
2 ^3A1 -7.5054595909
|
||
3 ^3A1 -7.4572684093
|
||
1 ^1B1 -7.5512953844
|
||
2 ^1B1 -7.4472537258
|
||
3 ^1B1 -7.2771531927
|
||
1 ^3B1 -7.5754123815
|
||
2 ^3B1 -7.4617121435
|
||
3 ^3B1 -7.3153265574
|
||
1 ^1B2 -7.5512953844
|
||
2 ^1B2 -7.4472537258
|
||
3 ^1B2 -7.2771531927
|
||
1 ^3B2 -7.5754123815
|
||
2 ^3B2 -7.4617121435
|
||
3 ^3B2 -7.3153265574
|
||
1 ^1A2 -7.3031798037
|
||
2 ^1A2 -7.1780219926
|
||
3 ^1A2 -7.0671449358
|
||
1 ^3A2 -7.2985691174
|
||
2 ^3A2 -7.2027511978
|
||
3 ^3A2 -7.0622350022
|
||
|
||
|
||
Total SCF energy: -7.6660330805
|
||
Total RSTAR energy: -7.7119251772
|
||
Total CC3 energy: -7.7120238479
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1129214 | 3.07275 | 24783.383 | 91.46 |
|
||
| ^1A1 | 2 | 0.2305504 | 6.27360 | 50599.971 | 91.57 |
|
||
| ^1A1 | 3 | 0.2559405 | 6.96450 | 56172.456 | 91.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0992733 | 2.70137 | 21787.980 | 98.83 |
|
||
| ^3A1 | 2 | 0.2064604 | 5.61807 | 45312.816 | 98.15 |
|
||
| ^3A1 | 3 | 0.2545580 | 6.92688 | 55869.031 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1604265 | 4.36543 | 35209.555 | 89.81 |
|
||
| ^1B1 | 2 | 0.2645093 | 7.19767 | 58053.089 | 91.00 |
|
||
| ^1B1 | 3 | 0.4346489 | 11.82740 | 95394.413 | 90.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1364451 | 3.71286 | 29946.244 | 98.41 |
|
||
| ^3B1 | 2 | 0.2501198 | 6.80611 | 54894.958 | 97.78 |
|
||
| ^3B1 | 3 | 0.3964872 | 10.78896 | 87018.877 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1604265 | 4.36543 | 35209.555 | 89.81 |
|
||
| ^1B2 | 2 | 0.2645093 | 7.19767 | 58053.089 | 91.00 |
|
||
| ^1B2 | 3 | 0.4346489 | 11.82740 | 95394.413 | 90.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1364451 | 3.71286 | 29946.244 | 98.41 |
|
||
| ^3B2 | 2 | 0.2501198 | 6.80611 | 54894.958 | 97.78 |
|
||
| ^3B2 | 3 | 0.3964872 | 10.78896 | 87018.877 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4081979 | 11.10763 | 89589.077 | 84.18 |
|
||
| ^1A2 | 2 | 0.5272852 | 14.34816 | 115725.735 | 5.13 |
|
||
| ^1A2 | 3 | 0.6376029 | 17.35006 | 139937.661 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4132588 | 11.24534 | 90699.824 | 97.84 |
|
||
| ^3A2 | 2 | 0.5023942 | 13.67084 | 110262.792 | 0.00 |
|
||
| ^3A2 | 3 | 0.6425216 | 17.48390 | 141017.189 | 0.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.5991024445
|
||
2 ^1A1 -7.4814734121
|
||
3 ^1A1 -7.4560833021
|
||
1 ^3A1 -7.6127505071
|
||
2 ^3A1 -7.5055634645
|
||
3 ^3A1 -7.4574658081
|
||
1 ^1B1 -7.5515973117
|
||
2 ^1B1 -7.4475145078
|
||
3 ^1B1 -7.2773749171
|
||
1 ^3B1 -7.5755787191
|
||
2 ^3B1 -7.4619040155
|
||
3 ^3B1 -7.3155366693
|
||
1 ^1B2 -7.5515973117
|
||
2 ^1B2 -7.4475145078
|
||
3 ^1B2 -7.2773749171
|
||
1 ^3B2 -7.5755787191
|
||
2 ^3B2 -7.4619040155
|
||
3 ^3B2 -7.3155366693
|
||
1 ^1A2 -7.3038259746
|
||
2 ^1A2 -7.1847385984
|
||
3 ^1A2 -7.0744209428
|
||
1 ^3A2 -7.2987650396
|
||
2 ^3A2 -7.2096295981
|
||
3 ^3A2 -7.0695022530
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 223.343 34.543
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:30 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 43 seconds
|
||
Total wall time used in DALTON: 34.59 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:30 2019
|
||
Host name : nazare086.cluster
|