8478 lines
360 KiB
Plaintext
8478 lines
360 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
||
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.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
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,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
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)
|
||
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)
|
||
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)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
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)
|
||
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)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
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 16:40:45 2019
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Host name : nazare076.cluster
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 2.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
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||
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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|
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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||
9 : 0.00000000 0.00000000 0.62030285 Isotope 1
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||
3 : 0.00000000 0.00000000 -1.67969715 Isotope 1
|
||
|
||
The following elements were found: X Y
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||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
F 18.998403
|
||
|
||
Total mass: 26.014408 amu
|
||
Natural abundance: 92.500 %
|
||
|
||
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]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 12.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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 -1.6796971471
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li F
|
||
------ ------
|
||
Li : 0.000000
|
||
F : 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "F " and "Li ".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F Li 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.590161 0.000000 1.000000 0.000000
|
||
IC 7.590161 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 66583.44 MHz ( 2.220984 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 11.739130434783 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
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 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 Li px 4
|
||
18 Li px 7
|
||
19 Li dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 Li py 5
|
||
24 Li py 8
|
||
25 Li dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 Li dxy 11
|
||
30 F dxy 26
|
||
|
||
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 0.54363424 1.38178031 4.60912299
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.383288 -2.576268 -1.558616 -0.685604 -0.180306
|
||
-0.105117
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.739660 -0.120340
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.739660 -0.120340
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:40:45 2019
|
||
Host name : nazare076.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 12
|
||
@ 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 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 6 | 4 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 12 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 -106.762390997 1.49D+00 -1.07D+02 4 1 1 0
|
||
Virial theorem: -V/T = 1.970763
|
||
@ MULPOP Li 0.65; F -0.65;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.836904128 6.65D-01 -7.45D-02 4 1 1 0
|
||
Virial theorem: -V/T = 2.002535
|
||
@ MULPOP Li 0.54; F -0.54;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.854485370 8.75D-02 -1.76D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.991892
|
||
@ MULPOP Li 0.62; F -0.62;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.855829348 2.45D-02 -1.34D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.992457
|
||
@ MULPOP Li 0.63; F -0.63;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.855971230 4.71D-03 -1.42D-04 4 1 1 0
|
||
Virial theorem: -V/T = 1.992413
|
||
@ MULPOP Li 0.63; F -0.63;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.855976721 8.32D-04 -5.49D-06 4 1 1 0
|
||
Virial theorem: -V/T = 1.992409
|
||
@ MULPOP Li 0.63; F -0.63;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.855976831 1.85D-04 -1.11D-07 4 1 1 0
|
||
Virial theorem: -V/T = 1.992419
|
||
@ MULPOP Li 0.63; F -0.63;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.855976835 2.21D-05 -3.31D-09 4 1 1 0
|
||
Virial theorem: -V/T = 1.992417
|
||
@ MULPOP Li 0.63; F -0.63;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -106.855976835 2.31D-06 -8.15D-11 4 1 1 0
|
||
Virial theorem: -V/T = 1.992417
|
||
@ MULPOP Li 0.63; F -0.63;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -106.855976835 5.78D-07 -7.82D-13 4 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -106.855976834660 5.78D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 12
|
||
Orbital occupations : 4 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.12693649 -2.42692665 -1.41397127 -0.52330839 0.00663749
|
||
0.08389807 0.15657916 0.31689268 0.37511783 0.51946124
|
||
0.78090940 1.81285694 2.43502932 4.08881483 4.11645699
|
||
8.37154663
|
||
|
||
2 B1 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227
|
||
4.08835799
|
||
|
||
3 B2 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227
|
||
4.08835799
|
||
|
||
4 A2 0.37511783 4.11645699
|
||
|
||
E(LUMO) : 0.00663749 au (symmetry 1)
|
||
- E(HOMO) : -0.51520805 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.52184555 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.032 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.855976834660
|
||
@ Nuclear repulsion: 11.739130434783
|
||
@ Electronic energy: -118.595107269443
|
||
|
||
@ Final gradient norm: 0.000000577663
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:40:45 2019
|
||
Host name : nazare076.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 0.0006 0.9858 0.2210 -0.2845 0.1431 0.1809 0.3146
|
||
2 Li :s 0.0015 0.0129 0.0345 -0.1530 0.0670 0.2352 1.0397
|
||
3 Li :s -0.0002 -0.0029 0.0029 -0.0610 -0.9153 -0.5423 -1.5171
|
||
4 Li :pz 0.0008 -0.0037 -0.0428 0.0475 0.1282 0.4495 -0.7428
|
||
5 Li :pz -0.0002 0.0018 0.0084 -0.0511 0.4745 -1.0690 0.3432
|
||
6 Li :dxx -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117
|
||
7 Li :dyy -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117
|
||
8 Li :dzz -0.0000 -0.0029 -0.0210 0.0267 -0.0122 0.0374 0.2129
|
||
9 F :s 1.0007 -0.0022 0.0106 -0.0051 -0.0045 0.0127 -0.0127
|
||
10 F :s 0.0044 0.0875 -0.9390 -0.0711 0.0183 0.1150 -0.0112
|
||
11 F :s -0.0026 -0.0140 -0.0391 0.0418 0.0545 -0.1291 0.1308
|
||
12 F :pz -0.0005 -0.0532 0.0556 -0.9670 0.0085 0.0594 0.0532
|
||
13 F :pz 0.0005 0.0151 0.0199 -0.0695 -0.0198 0.0629 -0.1155
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 Li :s 0.3476 0.0000 0.4725 -1.4252 0.6938 -0.9073 0.1374
|
||
2 Li :s 0.8165 0.0000 1.1114 -5.0287 1.2034 -1.9393 0.1451
|
||
3 Li :s -0.7415 -0.0000 -0.5315 -0.1415 -0.1742 0.3325 0.0455
|
||
4 Li :pz 0.7840 -0.0000 1.3857 -0.4396 -0.1086 -1.0978 0.0096
|
||
5 Li :pz -0.4607 0.0000 -0.4507 0.2003 -0.0707 0.3240 -0.0158
|
||
6 Li :dxx 0.2581 -0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449
|
||
7 Li :dyy 0.2581 0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449
|
||
8 Li :dzz -0.3155 -0.0000 0.6804 1.2135 -0.4653 -0.0421 -0.0706
|
||
9 F :s -0.0028 0.0000 0.0722 -0.0273 -0.0013 -0.7575 0.0189
|
||
10 F :s -0.1596 0.0000 -0.1098 0.0106 -0.0013 -3.0699 0.1038
|
||
11 F :s -0.0903 -0.0000 -1.3990 0.5980 0.0952 4.9424 -0.0811
|
||
12 F :pz 0.1669 -0.0000 -0.1036 -0.0660 -1.3864 0.0204 -0.0819
|
||
13 F :pz 0.1243 0.0000 0.0103 -0.4524 2.0078 -0.2141 0.1361
|
||
14 F :dxx 0.0026 -0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831
|
||
15 F :dyy 0.0026 0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831
|
||
16 F :dzz -0.0035 -0.0000 0.0228 -0.0004 0.0144 -0.1563 -0.5860
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :px -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115
|
||
2 Li :px 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550
|
||
3 Li :dxz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493
|
||
4 F :px -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640
|
||
5 F :px -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133
|
||
6 F :dxz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :py -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115
|
||
2 Li :py 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550
|
||
3 Li :dyz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493
|
||
4 F :py -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640
|
||
5 F :py -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133
|
||
6 F :dyz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 Li :dxy -0.9995 -0.0610
|
||
2 F :dxy -0.0090 1.0013
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:40:45 2019
|
||
Host name : nazare076.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 : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -107.0670310916750623
|
||
Iter. 1: Coupled cluster CC2 energy : -107.0668119808967447
|
||
Iter. 2: Coupled cluster CC2 energy : -107.0695610485638980
|
||
Iter. 3: Coupled cluster CC2 energy : -107.0704997882640583
|
||
Iter. 4: Coupled cluster CC2 energy : -107.0705126717940203
|
||
Iter. 5: Coupled cluster CC2 energy : -107.0705038527351718
|
||
Iter. 6: Coupled cluster CC2 energy : -107.0705113804720128
|
||
Iter. 7: Coupled cluster CC2 energy : -107.0705130425361773
|
||
Iter. 8: Coupled cluster CC2 energy : -107.0705124502807735
|
||
Iter. 9: Coupled cluster CC2 energy : -107.0705123845449833
|
||
Iter. 10: Coupled cluster CC2 energy : -107.0705125139407272
|
||
Iter. 11: Coupled cluster CC2 energy : -107.0705124875650966
|
||
Iter. 12: Coupled cluster CC2 energy : -107.0705124785192908
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.070512478519
|
||
Final 2-norm of the CC vector function: 1.43218838D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.8559768347
|
||
|
||
Total MP2 energy: -107.0670310917
|
||
|
||
Total CC2 energy: -107.0705124785
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2139214290 5.8210981955
|
||
2 0.3040322937 8.2731395571
|
||
3 0.3157423973 8.5917876844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.856591049509760
|
||
@@ 1 2 -106.766480184783688
|
||
@@ 1 3 -106.754770081215938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4662 %
|
||
|
||
Double Excitation Contribution : 7.5338 %
|
||
|
||
||T1||/||T2|| : 3.5034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.880785 |
|
||
| 1 1 | 2 4 | 38 | | 0.303483 |
|
||
| 1 1 | 3 4 | 39 | | -0.210707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.072261 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.071994 |
|
||
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.056756 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086479 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.088755 |
|
||
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057565 |
|
||
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.056756 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086479 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.088755 |
|
||
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.192319
|
||
|
||
Printed all double excitations greater than 0.054895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8424 %
|
||
|
||
Double Excitation Contribution : 7.1576 %
|
||
|
||
||T1||/||T2|| : 3.6015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.260732 |
|
||
| 1 1 | 2 4 | 38 | | -0.884053 |
|
||
| 1 1 | 3 4 | 39 | | -0.221872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.064512 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.072167 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.074067 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.088283 |
|
||
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.058599 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.074067 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.088283 |
|
||
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.058599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192710
|
||
|
||
Printed all double excitations greater than 0.053507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4973 %
|
||
|
||
Double Excitation Contribution : 6.5027 %
|
||
|
||
||T1||/||T2|| : 3.7919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 49 | | 0.649401 |
|
||
| 2 2 | 2 1 | 50 | | 0.202155 |
|
||
| 3 3 | 1 1 | 54 | | -0.649401 |
|
||
| 3 3 | 2 1 | 55 | | -0.202155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.077255 |
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071506 |
|
||
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060777 |
|
||
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060777 |
|
||
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.077255 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.071506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.193388
|
||
|
||
Printed all double excitations greater than 0.051001
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2132656752 5.8032542277
|
||
2 0.3010396164 8.1917046632
|
||
3 0.3084981739 8.3946623374
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.857246803281029
|
||
@@ 1 2 -106.769472862160555
|
||
@@ 1 3 -106.762014304643770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9640 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1172 % / 1.9188 %
|
||
|
||
||T1||/||T2|| : 5.6514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.897416 |
|
||
| 1 1 | 2 4 | 38 | | 0.320224 |
|
||
| 1 1 | 3 4 | 39 | | -0.213049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035433 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.036671 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038332 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044080 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041027 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045160 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038332 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044080 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041027 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.196941
|
||
|
||
|
||
Printed all double excitations greater than 0.034848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1710 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0923 % / 1.7367 %
|
||
|
||
||T1||/||T2|| : 5.8607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.266108 |
|
||
| 1 1 | 2 4 | 38 | | -0.887993 |
|
||
| 1 1 | 3 4 | 39 | | -0.244884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.034385 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.036806 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.034429 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.036896 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038820 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.044105 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.034429 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.036896 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038820 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.044105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.197151
|
||
|
||
|
||
Printed all double excitations greater than 0.033639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8862 % / 1.3129 %
|
||
|
||
||T1||/||T2|| : 6.6689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 49 | | 0.635678 |
|
||
| 2 2 | 2 1 | 50 | | 0.245466 |
|
||
| 3 3 | 1 1 | 54 | | 0.635678 |
|
||
| 3 3 | 2 1 | 55 | | 0.245466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033355 |
|
||
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035590 |
|
||
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.029780 |
|
||
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.029780 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.197789
|
||
|
||
|
||
Printed all double excitations greater than 0.029658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2435271571 6.6267110374
|
||
2 0.2877475156 7.8300082019
|
||
3 0.3342293337 9.0948428135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.826985321418675
|
||
@@ 2 2 -106.782764962941059
|
||
@@ 2 3 -106.736283144820177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8024 %
|
||
|
||
Double Excitation Contribution : 7.1976 %
|
||
|
||
||T1||/||T2|| : 3.5908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.881713 |
|
||
| 1 2 | 2 1 | 22 | | 0.309207 |
|
||
| 1 2 | 3 1 | 23 | | -0.203614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.058829 |
|
||
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.058779 |
|
||
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.066762 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.099947 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.094846 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057837 |
|
||
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.055015 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083266 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.082493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.192668
|
||
|
||
Printed all double excitations greater than 0.053657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5551 %
|
||
|
||
Double Excitation Contribution : 7.4449 %
|
||
|
||
||T1||/||T2|| : 3.5259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.915966 |
|
||
| 2 1 | 2 4 | 17 | | 0.278453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065155 |
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.086708 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094573 |
|
||
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059737 |
|
||
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.059105 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.084138 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092914 |
|
||
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059710 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072142 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.074390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.192411
|
||
|
||
Printed all double excitations greater than 0.054571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2771 %
|
||
|
||
Double Excitation Contribution : 6.7229 %
|
||
|
||
||T1||/||T2|| : 3.7249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.267813 |
|
||
| 1 2 | 2 1 | 22 | | 0.885236 |
|
||
| 1 2 | 3 1 | 23 | | 0.229432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.059611 |
|
||
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062893 |
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.082523 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.097262 |
|
||
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058659 |
|
||
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.052622 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.070692 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.081979 |
|
||
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.053306 |
|
||
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.054251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193160
|
||
|
||
Printed all double excitations greater than 0.051857
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2426272958 6.6022245656
|
||
2 0.2865057395 7.7962177557
|
||
3 0.3309964191 9.0068707326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.827885182727329
|
||
@@ 2 2 -106.784006739026097
|
||
@@ 2 3 -106.739516059407322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7786 % / 1.7302 %
|
||
|
||
||T1||/||T2|| : 6.2337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.895338 |
|
||
| 1 2 | 2 1 | 22 | | 0.334635 |
|
||
| 1 2 | 3 1 | 23 | | -0.202015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045392 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.047589 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036641 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042166 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038531 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.041826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.197475
|
||
|
||
|
||
Printed all double excitations greater than 0.031679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0232 % / 1.8703 %
|
||
|
||
||T1||/||T2|| : 5.7931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.931508 |
|
||
| 2 1 | 2 4 | 17 | | 0.300809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042771 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043472 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047637 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039181 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042685 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042957 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047134 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036632 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.037952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197085
|
||
|
||
|
||
Printed all double excitations greater than 0.034021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7472 % / 1.6731 %
|
||
|
||
||T1||/||T2|| : 6.3496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.294725 |
|
||
| 1 2 | 2 1 | 22 | | 0.889898 |
|
||
| 1 2 | 3 1 | 23 | | 0.242964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041124 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.045376 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.032334 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035245 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036319 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031115
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2435271571 6.6267110374
|
||
2 0.2877475156 7.8300082019
|
||
3 0.3342293337 9.0948428135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.826985321418675
|
||
@@ 3 2 -106.782764962941059
|
||
@@ 3 3 -106.736283144820177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8024 %
|
||
|
||
Double Excitation Contribution : 7.1976 %
|
||
|
||
||T1||/||T2|| : 3.5908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.881713 |
|
||
| 1 3 | 2 1 | 24 | | 0.309207 |
|
||
| 1 3 | 3 1 | 25 | | -0.203614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.082493 |
|
||
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.066762 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.099947 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.094846 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057837 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.058829 |
|
||
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.058779 |
|
||
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.055015 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.192668
|
||
|
||
Printed all double excitations greater than 0.053657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5551 %
|
||
|
||
Double Excitation Contribution : 7.4449 %
|
||
|
||
||T1||/||T2|| : 3.5259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.915966 |
|
||
| 3 1 | 2 4 | 17 | | 0.278453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.059105 |
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.084138 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092914 |
|
||
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059710 |
|
||
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065155 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.086708 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094573 |
|
||
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059737 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072142 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.074390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.192411
|
||
|
||
Printed all double excitations greater than 0.054571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2771 %
|
||
|
||
Double Excitation Contribution : 6.7229 %
|
||
|
||
||T1||/||T2|| : 3.7249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.267813 |
|
||
| 1 3 | 2 1 | 24 | | 0.885236 |
|
||
| 1 3 | 3 1 | 25 | | 0.229432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.054251 |
|
||
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.059611 |
|
||
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.052622 |
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.070692 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.081979 |
|
||
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.053306 |
|
||
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062893 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.082523 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.097262 |
|
||
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193160
|
||
|
||
Printed all double excitations greater than 0.051857
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2426272958 6.6022245656
|
||
2 0.2865057395 7.7962177557
|
||
3 0.3309964191 9.0068707326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.827885182727329
|
||
@@ 3 2 -106.784006739026097
|
||
@@ 3 3 -106.739516059407322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7786 % / 1.7302 %
|
||
|
||
||T1||/||T2|| : 6.2337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.895338 |
|
||
| 1 3 | 2 1 | 24 | | 0.334635 |
|
||
| 1 3 | 3 1 | 25 | | -0.202015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.041826 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045392 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.047589 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042166 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036641 |
|
||
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.197475
|
||
|
||
|
||
Printed all double excitations greater than 0.031679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0232 % / 1.8703 %
|
||
|
||
||T1||/||T2|| : 5.7931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.931508 |
|
||
| 3 1 | 2 4 | 17 | | 0.300809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042685 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047134 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042771 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043472 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047637 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036632 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.037952 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039181 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197085
|
||
|
||
|
||
Printed all double excitations greater than 0.034021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7472 % / 1.6731 %
|
||
|
||
||T1||/||T2|| : 6.3496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.294725 |
|
||
| 1 3 | 2 1 | 24 | | 0.889898 |
|
||
| 1 3 | 3 1 | 25 | | 0.242964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035245 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040995 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041124 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.045376 |
|
||
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.032334 |
|
||
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031115
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3157431909 8.5918092805
|
||
2 0.3172008618 8.6314745216
|
||
3 0.4219357391 11.4814555085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.754769287572032
|
||
@@ 4 2 -106.753311616740703
|
||
@@ 4 3 -106.648576739421330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9811 %
|
||
|
||
Double Excitation Contribution : 7.0189 %
|
||
|
||
||T1||/||T2|| : 3.6397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.647599 |
|
||
| 2 3 | 2 1 | 15 | | 0.201588 |
|
||
| 3 2 | 1 1 | 9 | | 0.647616 |
|
||
| 3 2 | 2 1 | 10 | | 0.201594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.066264 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069934 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058613 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061989 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058614 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061991 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066263 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.192853
|
||
|
||
Printed all double excitations greater than 0.052987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2590 %
|
||
|
||
Double Excitation Contribution : 6.7410 %
|
||
|
||
||T1||/||T2|| : 3.7195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.649035 |
|
||
| 2 3 | 2 1 | 15 | | 0.200351 |
|
||
| 3 2 | 1 1 | 9 | | -0.648963 |
|
||
| 3 2 | 2 1 | 10 | | -0.200328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064973 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.069725 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058355 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062155 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.058349 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.062148 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064980 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.193141
|
||
|
||
Printed all double excitations greater than 0.051927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3348 %
|
||
|
||
Double Excitation Contribution : 6.6652 %
|
||
|
||
||T1||/||T2|| : 3.7421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.198625 |
|
||
| 2 3 | 2 1 | 15 | | 0.649884 |
|
||
| 3 2 | 1 1 | 9 | | -0.198632 |
|
||
| 3 2 | 2 1 | 10 | | 0.649908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.063742 |
|
||
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.056988 |
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.069403 |
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.064434 |
|
||
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.063740 |
|
||
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.056986 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.069401 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.064432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193220
|
||
|
||
Printed all double excitations greater than 0.051634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3135011256 8.5307995796
|
||
2 0.3166677444 8.6169676606
|
||
3 0.4186194136 11.3912137017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.757011352896001
|
||
@@ 4 2 -106.753844734089313
|
||
@@ 4 3 -106.651893064902723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6759 % / 1.6630 %
|
||
|
||
||T1||/||T2|| : 6.4617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.655992 |
|
||
| 2 3 | 2 1 | 15 | | 0.223486 |
|
||
| 3 2 | 1 1 | 9 | | 0.656010 |
|
||
| 3 2 | 2 1 | 10 | | 0.223491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.032399 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035026 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031012 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031013 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032398 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197647
|
||
|
||
|
||
Printed all double excitations greater than 0.030587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7077 % / 1.7716 %
|
||
|
||
||T1||/||T2|| : 6.2716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.662623 |
|
||
| 2 3 | 2 1 | 15 | | -0.207634 |
|
||
| 3 2 | 1 1 | 9 | | 0.662657 |
|
||
| 3 2 | 2 1 | 10 | | 0.207644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033696 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035780 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.031503 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031505 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033694 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197505
|
||
|
||
|
||
Printed all double excitations greater than 0.031492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6732 % / 1.6063 %
|
||
|
||
||T1||/||T2|| : 6.5475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.221915 |
|
||
| 2 3 | 2 1 | 15 | | 0.655732 |
|
||
| 3 2 | 1 1 | 9 | | -0.221991 |
|
||
| 3 2 | 2 1 | 10 | | 0.655947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.031929 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.031917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.197707
|
||
|
||
|
||
Printed all double excitations greater than 0.030196
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.0705124785192908
|
||
Iter. 1: Coupled cluster CCSD energy : -107.0640726239313096
|
||
Iter. 2: Coupled cluster CCSD energy : -107.0661519340205530
|
||
Iter. 3: Coupled cluster CCSD energy : -107.0672843730466184
|
||
Iter. 4: Coupled cluster CCSD energy : -107.0672253611782168
|
||
Iter. 5: Coupled cluster CCSD energy : -107.0672076457983763
|
||
Iter. 6: Coupled cluster CCSD energy : -107.0671936206563970
|
||
Iter. 7: Coupled cluster CCSD energy : -107.0671868539113802
|
||
Iter. 8: Coupled cluster CCSD energy : -107.0671848165892754
|
||
Iter. 9: Coupled cluster CCSD energy : -107.0671856543010136
|
||
Iter. 10: Coupled cluster CCSD energy : -107.0671858142123938
|
||
Iter. 11: Coupled cluster CCSD energy : -107.0671860276593179
|
||
Iter. 12: Coupled cluster CCSD energy : -107.0671860316470116
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.067186031647
|
||
Final 2-norm of the CC vector function: 1.65978771D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.8559768347
|
||
|
||
Total RSTAR energy: -107.0705124785
|
||
|
||
Total CCSD energy: -107.0671860316
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
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 0.2531922340 6.8897111592
|
||
2 0.3410889488 9.2815024363
|
||
3 0.3423131593 9.3148148977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.813993797617144
|
||
@@ 1 2 -106.726097082819933
|
||
@@ 1 3 -106.724872872351469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4556 %
|
||
|
||
Double Excitation Contribution : 4.5444 %
|
||
|
||
||T1||/||T2|| : 4.5831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.872268 |
|
||
| 1 1 | 2 4 | 38 | | 0.352921 |
|
||
| 1 1 | 3 4 | 39 | | -0.220043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.045031 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065126 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.055361 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.065493 |
|
||
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050106 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.055361 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.065493 |
|
||
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195403
|
||
|
||
Printed all double excitations greater than 0.042635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5834 %
|
||
|
||
Double Excitation Contribution : 4.4166 %
|
||
|
||
||T1||/||T2|| : 4.6521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 49 | | 0.636759 |
|
||
| 2 2 | 2 1 | 50 | | 0.252031 |
|
||
| 3 3 | 1 1 | 54 | | -0.636759 |
|
||
| 3 3 | 2 1 | 55 | | -0.252031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.060477 |
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.063418 |
|
||
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.042418 |
|
||
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043254 |
|
||
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043254 |
|
||
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.060477 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.063418 |
|
||
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.042418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195533
|
||
|
||
Printed all double excitations greater than 0.042032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6403 %
|
||
|
||
Double Excitation Contribution : 4.3597 %
|
||
|
||
||T1||/||T2|| : 4.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.298706 |
|
||
| 1 1 | 2 4 | 38 | | -0.846079 |
|
||
| 1 1 | 3 4 | 39 | | -0.278664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.064091 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.046438 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.062163 |
|
||
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.049304 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.046438 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.062163 |
|
||
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.049304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.195592
|
||
|
||
Printed all double excitations greater than 0.041760
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
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 0.2513435897 6.8394069886
|
||
2 0.3292055797 8.9581395134
|
||
3 0.3378490439 9.1933401392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.815842441927359
|
||
@@ 1 2 -106.737980451941027
|
||
@@ 1 3 -106.729336987723599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4974 % / 1.1446 %
|
||
|
||
||T1||/||T2|| : 7.7395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.877272 |
|
||
| 1 1 | 2 4 | 38 | | 0.373872 |
|
||
| 1 1 | 3 4 | 39 | | -0.218863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.032567 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.028195 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.026792 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033084 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.028195 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.026792 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4927 % / 0.7632 %
|
||
|
||
||T1||/||T2|| : 8.8670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 49 | | 0.604230 |
|
||
| 2 2 | 2 1 | 50 | | 0.297047 |
|
||
| 3 3 | 1 1 | 54 | | 0.604230 |
|
||
| 3 3 | 2 1 | 55 | | 0.297047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025217 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4692 % / 1.0790 %
|
||
|
||
||T1||/||T2|| : 7.9746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.318357 |
|
||
| 1 1 | 2 4 | 38 | | -0.846430 |
|
||
| 1 1 | 3 4 | 39 | | -0.303962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.031791 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.031831 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.031831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198446
|
||
|
||
|
||
Printed all double excitations greater than 0.024885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.2715440536 7.3890895730
|
||
2 0.3245897877 8.8325374246
|
||
3 0.3608149047 9.8182730013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.795641978025103
|
||
@@ 2 2 -106.742596243913468
|
||
@@ 2 3 -106.706371126914874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2939 %
|
||
|
||
Double Excitation Contribution : 4.7061 %
|
||
|
||
||T1||/||T2|| : 4.4999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.876290 |
|
||
| 1 2 | 2 1 | 22 | | 0.348101 |
|
||
| 1 2 | 3 1 | 23 | | -0.211412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.046652 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.071552 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.082145 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059327 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.056012 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.063776 |
|
||
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.045710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195237
|
||
|
||
Printed all double excitations greater than 0.043387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5043 %
|
||
|
||
Double Excitation Contribution : 4.4957 %
|
||
|
||
||T1||/||T2|| : 4.6091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.895346 |
|
||
| 2 1 | 2 4 | 17 | | 0.366415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.056864 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068967 |
|
||
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051267 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.053820 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066661 |
|
||
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050598 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.044443 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195453
|
||
|
||
Printed all double excitations greater than 0.042406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5584 %
|
||
|
||
Double Excitation Contribution : 4.4416 %
|
||
|
||
||T1||/||T2|| : 4.6384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.297907 |
|
||
| 1 2 | 2 1 | 22 | | 0.869484 |
|
||
| 1 2 | 3 1 | 23 | | 0.282896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.047151 |
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.062264 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081937 |
|
||
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059386 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.048367 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061848 |
|
||
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.045941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195508
|
||
|
||
Printed all double excitations greater than 0.042150
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.2682919437 7.3005951615
|
||
2 0.3220745979 8.7640956282
|
||
3 0.3567308837 9.7071411356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.798894087909318
|
||
@@ 2 2 -106.745111433730926
|
||
@@ 2 3 -106.710455147959038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3601 % / 1.1345 %
|
||
|
||
||T1||/||T2|| : 8.1185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.876469 |
|
||
| 1 2 | 2 1 | 22 | | 0.379573 |
|
||
| 1 2 | 3 1 | 23 | | -0.206616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033123 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.040010 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.029381 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.028411 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.026271 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.032175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4460 % / 1.0950 %
|
||
|
||
||T1||/||T2|| : 7.9933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.897290 |
|
||
| 2 1 | 2 4 | 17 | | 0.391847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.026702 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026489 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033781 |
|
||
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025430 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027122 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027717 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033537 |
|
||
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025380 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.033065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3431 % / 1.0889 %
|
||
|
||
||T1||/||T2|| : 8.2965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.335433 |
|
||
| 1 2 | 2 1 | 22 | | 0.859401 |
|
||
| 1 2 | 3 1 | 23 | | 0.297203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.030501 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037841 |
|
||
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029083 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.023990 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024135 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023933
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.2715440536 7.3890895730
|
||
2 0.3245897877 8.8325374246
|
||
3 0.3608149047 9.8182730013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.795641978025103
|
||
@@ 3 2 -106.742596243913468
|
||
@@ 3 3 -106.706371126914874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2939 %
|
||
|
||
Double Excitation Contribution : 4.7061 %
|
||
|
||
||T1||/||T2|| : 4.4999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.876290 |
|
||
| 1 3 | 2 1 | 24 | | 0.348101 |
|
||
| 1 3 | 3 1 | 25 | | -0.211412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.063776 |
|
||
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.045710 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.071552 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.082145 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059327 |
|
||
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.046652 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.056012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195237
|
||
|
||
Printed all double excitations greater than 0.043387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5043 %
|
||
|
||
Double Excitation Contribution : 4.4957 %
|
||
|
||
||T1||/||T2|| : 4.6091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.895346 |
|
||
| 3 1 | 2 4 | 17 | | 0.366415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.053820 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066661 |
|
||
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050598 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.056864 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068967 |
|
||
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051267 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.044443 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195453
|
||
|
||
Printed all double excitations greater than 0.042406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5584 %
|
||
|
||
Double Excitation Contribution : 4.4416 %
|
||
|
||
||T1||/||T2|| : 4.6384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.297907 |
|
||
| 1 3 | 2 1 | 24 | | 0.869484 |
|
||
| 1 3 | 3 1 | 25 | | 0.282896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.047151 |
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.048367 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061848 |
|
||
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.045941 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.062264 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081937 |
|
||
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195508
|
||
|
||
Printed all double excitations greater than 0.042150
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.2682919437 7.3005951615
|
||
2 0.3220745979 8.7640956282
|
||
3 0.3567308837 9.7071411356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.798894087909318
|
||
@@ 3 2 -106.745111433730926
|
||
@@ 3 3 -106.710455147959038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3601 % / 1.1345 %
|
||
|
||
||T1||/||T2|| : 8.1185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.876469 |
|
||
| 1 3 | 2 1 | 24 | | 0.379573 |
|
||
| 1 3 | 3 1 | 25 | | -0.206616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.032175 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033123 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.040010 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.029381 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.028411 |
|
||
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.026271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4460 % / 1.0950 %
|
||
|
||
||T1||/||T2|| : 7.9933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.897290 |
|
||
| 3 1 | 2 4 | 17 | | 0.391847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027122 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033537 |
|
||
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025380 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.026702 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026489 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033781 |
|
||
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025430 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.033065 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3431 % / 1.0889 %
|
||
|
||
||T1||/||T2|| : 8.2965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.335433 |
|
||
| 1 3 | 2 1 | 24 | | 0.859401 |
|
||
| 1 3 | 3 1 | 25 | | 0.297203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.023990 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030915 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.030501 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037841 |
|
||
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029083 |
|
||
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023933
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
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 0.3410890944 9.2815063978
|
||
2 0.3425688910 9.3217737119
|
||
3 0.4453757308 12.1192901293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.726096937238268
|
||
@@ 4 2 -106.724617140629334
|
||
@@ 4 3 -106.621810300819192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2967 %
|
||
|
||
Double Excitation Contribution : 4.7033 %
|
||
|
||
||T1||/||T2|| : 4.5013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.635807 |
|
||
| 2 3 | 2 1 | 15 | | 0.251644 |
|
||
| 3 2 | 1 1 | 9 | | 0.635807 |
|
||
| 3 2 | 2 1 | 10 | | 0.251644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049007 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058911 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047604 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047604 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.049007 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5676 %
|
||
|
||
Double Excitation Contribution : 4.4324 %
|
||
|
||
||T1||/||T2|| : 4.6434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.636847 |
|
||
| 2 3 | 2 1 | 15 | | 0.251552 |
|
||
| 3 2 | 1 1 | 9 | | -0.636847 |
|
||
| 3 2 | 2 1 | 10 | | -0.251552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.047279 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058186 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047417 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047417 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.047279 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195517
|
||
|
||
Printed all double excitations greater than 0.042106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3478 %
|
||
|
||
Double Excitation Contribution : 4.6522 %
|
||
|
||
||T1||/||T2|| : 4.5272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.261979 |
|
||
| 2 3 | 2 1 | 15 | | 0.633261 |
|
||
| 3 2 | 1 1 | 9 | | -0.261981 |
|
||
| 3 2 | 2 1 | 10 | | 0.633268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.047964 |
|
||
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.047321 |
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.054142 |
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.058299 |
|
||
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.047963 |
|
||
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.047321 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.054142 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.058298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
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 0.3369791368 9.1696687631
|
||
2 0.3418801459 9.3030320026
|
||
3 0.4415457281 12.0150704533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.730206894814614
|
||
@@ 4 2 -106.725305885793745
|
||
@@ 4 3 -106.625640303559209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2944 % / 1.0730 %
|
||
|
||
||T1||/||T2|| : 8.4932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.634398 |
|
||
| 2 3 | 2 1 | 15 | | 0.277284 |
|
||
| 3 2 | 1 1 | 9 | | 0.634399 |
|
||
| 3 2 | 2 1 | 10 | | 0.277285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.023401 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028916 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.023401 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3097 % / 1.1458 %
|
||
|
||
||T1||/||T2|| : 8.2284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.645085 |
|
||
| 2 3 | 2 1 | 15 | | -0.258525 |
|
||
| 3 2 | 1 1 | 9 | | 0.645085 |
|
||
| 3 2 | 2 1 | 10 | | 0.258525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.024713 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029807 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024713 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.1006 %
|
||
|
||
||T1||/||T2|| : 8.3295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.291639 |
|
||
| 2 3 | 2 1 | 15 | | 0.629580 |
|
||
| 3 2 | 1 1 | 9 | | -0.291639 |
|
||
| 3 2 | 2 1 | 10 | | 0.629579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028189 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023840
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.0671860316470116
|
||
Iter. 1: Coupled cluster CC3 energy : -107.0708823389927176
|
||
Iter. 2: Coupled cluster CC3 energy : -107.0704285331402161
|
||
Iter. 3: Coupled cluster CC3 energy : -107.0705209608397723
|
||
Iter. 4: Coupled cluster CC3 energy : -107.0705506152712587
|
||
Iter. 5: Coupled cluster CC3 energy : -107.0705560620955765
|
||
Iter. 6: Coupled cluster CC3 energy : -107.0705555135518381
|
||
Iter. 7: Coupled cluster CC3 energy : -107.0705554135016655
|
||
Iter. 8: Coupled cluster CC3 energy : -107.0705553992257961
|
||
Iter. 9: Coupled cluster CC3 energy : -107.0705553875828855
|
||
Iter. 10: Coupled cluster CC3 energy : -107.0705554035318130
|
||
Iter. 11: Coupled cluster CC3 energy : -107.0705554024530386
|
||
|
||
CC3 energy converged to within 0.10D-07 is -107.070555402453
|
||
Final 2-norm of the CC vector function: 4.03498629D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.8559768347
|
||
|
||
Total RSTAR energy: -107.0671860316
|
||
|
||
Total CC3 energy: -107.0705554025
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
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= 0.342313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2504405627 6.8148343746
|
||
2 0.3419115575 9.3038867580
|
||
3 0.3425375465 9.3209207843
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.820114839708964
|
||
@@ 1 2 -106.728643844914032
|
||
@@ 1 3 -106.728017855946788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2411 %
|
||
|
||
Double Excitation Contribution : 8.7589 %
|
||
|
||
||T1||/||T2|| : 3.2275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.855866 |
|
||
| 1 1 | 2 4 | 38 | | 0.334936 |
|
||
| 1 1 | 3 4 | 39 | | -0.222272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 |
|
||
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 |
|
||
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.191040
|
||
|
||
Printed all double excitations greater than 0.059191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0773 %
|
||
|
||
Double Excitation Contribution : 7.9227 %
|
||
|
||
||T1||/||T2|| : 3.4091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.280033 |
|
||
| 1 1 | 2 4 | 38 | | -0.840321 |
|
||
| 1 1 | 3 4 | 39 | | -0.267742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.191914
|
||
|
||
Printed all double excitations greater than 0.056295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0283 %
|
||
|
||
Double Excitation Contribution : 6.9717 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 49 | | 0.627020 |
|
||
| 2 2 | 2 1 | 50 | | 0.251156 |
|
||
| 3 3 | 1 1 | 54 | | -0.627020 |
|
||
| 3 3 | 2 1 | 55 | | -0.251156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084253 |
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.079642 |
|
||
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059723 |
|
||
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.059723 |
|
||
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084253 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.079642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.192902
|
||
|
||
Printed all double excitations greater than 0.052808
|
||
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= 0.342538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250441 6.814837
|
||
2 0.341912 9.303898
|
||
3 0.342538 9.320928
|
||
|
||
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 -106.728017585866127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2411 %
|
||
|
||
Double Excitation Contribution : 8.7589 %
|
||
|
||
||T1||/||T2|| : 3.2275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.855867 |
|
||
| 1 1 | 2 4 | 38 | | 0.334934 |
|
||
| 1 1 | 3 4 | 39 | | -0.222272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 |
|
||
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 |
|
||
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.191040
|
||
|
||
Printed all double excitations greater than 0.059191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0773 %
|
||
|
||
Double Excitation Contribution : 7.9227 %
|
||
|
||
||T1||/||T2|| : 3.4091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.280032 |
|
||
| 1 1 | 2 4 | 38 | | -0.840321 |
|
||
| 1 1 | 3 4 | 39 | | -0.267742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.191914
|
||
|
||
Printed all double excitations greater than 0.056295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0283 %
|
||
|
||
Double Excitation Contribution : 6.9717 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 49 | | 0.627020 |
|
||
| 2 2 | 2 1 | 50 | | 0.251156 |
|
||
| 3 3 | 1 1 | 54 | | -0.627020 |
|
||
| 3 3 | 2 1 | 55 | | -0.251156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084253 |
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.079642 |
|
||
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059723 |
|
||
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.059723 |
|
||
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084253 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.079642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.192902
|
||
|
||
Printed all double excitations greater than 0.052808
|
||
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= 0.341912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250440 6.814829
|
||
2 0.341911 9.303866
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.728644599447151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2411 %
|
||
|
||
Double Excitation Contribution : 8.7589 %
|
||
|
||
||T1||/||T2|| : 3.2275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.855866 |
|
||
| 1 1 | 2 4 | 38 | | 0.334938 |
|
||
| 1 1 | 3 4 | 39 | | -0.222271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 |
|
||
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 |
|
||
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.191040
|
||
|
||
Printed all double excitations greater than 0.059191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0773 %
|
||
|
||
Double Excitation Contribution : 7.9227 %
|
||
|
||
||T1||/||T2|| : 3.4091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.280034 |
|
||
| 1 1 | 2 4 | 38 | | -0.840320 |
|
||
| 1 1 | 3 4 | 39 | | -0.267743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.191914
|
||
|
||
Printed all double excitations greater than 0.056295
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250740 6.822981
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250740 6.822988
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.819815186417486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5586 %
|
||
|
||
Double Excitation Contribution : 8.4414 %
|
||
|
||
||T1||/||T2|| : 3.2934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.857123 |
|
||
| 1 1 | 2 4 | 38 | | 0.336170 |
|
||
| 1 1 | 3 4 | 39 | | -0.222270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.068882 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066848 |
|
||
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060944 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.093421 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.096036 |
|
||
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060944 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.093421 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.096036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.191373
|
||
|
||
Printed all double excitations greater than 0.058108
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
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= 0.337849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2491031874 6.7784425414
|
||
2 0.3323431017 9.0435158311
|
||
3 0.3384406659 9.2094389917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.821452215010552
|
||
@@ 1 2 -106.738212300707929
|
||
@@ 1 3 -106.732114736567482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4453 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2688 % / 2.2859 %
|
||
|
||
||T1||/||T2|| : 5.2088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.873622 |
|
||
| 1 1 | 2 4 | 38 | | 0.356439 |
|
||
| 1 1 | 3 4 | 39 | | -0.224968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043736 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049439 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043139 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049999 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043736 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049439 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043139 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.196413
|
||
|
||
|
||
Printed all double excitations greater than 0.037708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0120 % / 1.1545 %
|
||
|
||
||T1||/||T2|| : 6.7199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.206537 |
|
||
| 2 2 | 1 1 | 49 | | 0.598222 |
|
||
| 2 2 | 2 1 | 50 | | 0.290417 |
|
||
| 3 3 | 1 1 | 54 | | 0.598222 |
|
||
| 3 3 | 2 1 | 55 | | 0.290417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032424 |
|
||
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035518 |
|
||
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032961 |
|
||
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032961 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0693 % / 2.0124 %
|
||
|
||
||T1||/||T2|| : 5.6080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.295945 |
|
||
| 1 1 | 2 4 | 38 | | -0.839302 |
|
||
| 1 1 | 3 4 | 39 | | -0.287847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041441 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.037073 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045928 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041441 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.037073 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
|
||
Printed all single excitations greater than 0.196894
|
||
|
||
|
||
Printed all double excitations greater than 0.035109
|
||
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= 0.338441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249110 6.778621
|
||
2 0.332347 9.043625
|
||
3 0.338447 9.209600
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.732108820209149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4453 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2688 % / 2.2859 %
|
||
|
||
||T1||/||T2|| : 5.2088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.873621 |
|
||
| 1 1 | 2 4 | 38 | | 0.356442 |
|
||
| 1 1 | 3 4 | 39 | | -0.224967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043736 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049438 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043139 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049999 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043736 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049438 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043139 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.196413
|
||
|
||
|
||
Printed all double excitations greater than 0.037708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0120 % / 1.1545 %
|
||
|
||
||T1||/||T2|| : 6.7200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.206471 |
|
||
| 2 2 | 1 1 | 49 | | 0.598233 |
|
||
| 2 2 | 2 1 | 50 | | 0.290423 |
|
||
| 3 3 | 1 1 | 54 | | 0.598233 |
|
||
| 3 3 | 2 1 | 55 | | 0.290423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032425 |
|
||
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035518 |
|
||
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032961 |
|
||
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032961 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0693 % / 2.0124 %
|
||
|
||
||T1||/||T2|| : 5.6080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.295952 |
|
||
| 1 1 | 2 4 | 38 | | -0.839316 |
|
||
| 1 1 | 3 4 | 39 | | -0.287854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041441 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.037074 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045929 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041441 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.037074 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
|
||
Printed all single excitations greater than 0.196894
|
||
|
||
|
||
Printed all double excitations greater than 0.035110
|
||
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= 0.332347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249133 6.779245
|
||
2 0.332343 9.043507
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.738212619355949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4549 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2649 % / 2.2802 %
|
||
|
||
||T1||/||T2|| : 5.2161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.873680 |
|
||
| 1 1 | 2 4 | 38 | | 0.356439 |
|
||
| 1 1 | 3 4 | 39 | | -0.224970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043651 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049350 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043081 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049942 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043651 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049350 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043081 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
|
||
Printed all double excitations greater than 0.037657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8372 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0100 % / 1.1528 %
|
||
|
||
||T1||/||T2|| : 6.7257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.206488 |
|
||
| 2 2 | 1 1 | 49 | | 0.598254 |
|
||
| 2 2 | 2 1 | 50 | | 0.290409 |
|
||
| 3 3 | 1 1 | 54 | | 0.598254 |
|
||
| 3 3 | 2 1 | 55 | | 0.290409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032398 |
|
||
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035460 |
|
||
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032921 |
|
||
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032921 |
|
||
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.197825
|
||
|
||
|
||
Printed all double excitations greater than 0.029413
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249366 6.785589
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249368 6.785654
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.821187198698297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5945 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2038 % / 2.2016 %
|
||
|
||
||T1||/||T2|| : 5.3258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.873999 |
|
||
| 1 1 | 2 4 | 38 | | 0.357485 |
|
||
| 1 1 | 3 4 | 39 | | -0.224722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042275 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048065 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042180 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049068 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042275 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048065 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042180 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.196565
|
||
|
||
|
||
Printed all double excitations greater than 0.036908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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= 0.360815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2717415569 7.3944639110
|
||
2 0.3235812986 8.8050950406
|
||
3 0.3630044766 9.8778542831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.798813845538263
|
||
@@ 2 2 -106.746974103809038
|
||
@@ 2 3 -106.707550925837879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9049 %
|
||
|
||
Double Excitation Contribution : 8.0951 %
|
||
|
||
||T1||/||T2|| : 3.3694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.861085 |
|
||
| 1 2 | 2 1 | 22 | | 0.337888 |
|
||
| 1 2 | 3 1 | 23 | | -0.212031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057196 |
|
||
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.065982 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102769 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106844 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058339 |
|
||
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.058566 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089634 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191734
|
||
|
||
Printed all double excitations greater than 0.056904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7853 %
|
||
|
||
Double Excitation Contribution : 8.2147 %
|
||
|
||
||T1||/||T2|| : 3.3426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.878437 |
|
||
| 2 1 | 2 4 | 17 | | 0.358346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066660 |
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094149 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099256 |
|
||
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062379 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091612 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097170 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.068016 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6545 %
|
||
|
||
Double Excitation Contribution : 7.3455 %
|
||
|
||
||T1||/||T2|| : 3.5516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.288276 |
|
||
| 1 2 | 2 1 | 22 | | 0.858325 |
|
||
| 1 2 | 3 1 | 23 | | 0.274847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062227 |
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.088754 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.104123 |
|
||
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058996 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076109 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.084472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192514
|
||
|
||
Printed all double excitations greater than 0.054205
|
||
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= 0.363004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271739 7.394383
|
||
2 0.323575 8.804913
|
||
3 0.363003 9.877823
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.707552075150545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8989 %
|
||
|
||
Double Excitation Contribution : 8.1011 %
|
||
|
||
||T1||/||T2|| : 3.3681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.861057 |
|
||
| 1 2 | 2 1 | 22 | | 0.337868 |
|
||
| 1 2 | 3 1 | 23 | | -0.212036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057230 |
|
||
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.066023 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102818 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106877 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058341 |
|
||
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.058607 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089682 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191728
|
||
|
||
Printed all double excitations greater than 0.056925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7788 %
|
||
|
||
Double Excitation Contribution : 8.2212 %
|
||
|
||
||T1||/||T2|| : 3.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.878398 |
|
||
| 2 1 | 2 4 | 17 | | 0.358347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066707 |
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094203 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099292 |
|
||
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062426 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091667 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097207 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.068055 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6496 %
|
||
|
||
Double Excitation Contribution : 7.3504 %
|
||
|
||
||T1||/||T2|| : 3.5503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.288256 |
|
||
| 1 2 | 2 1 | 22 | | 0.858309 |
|
||
| 1 2 | 3 1 | 23 | | 0.274836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062261 |
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.088791 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.104151 |
|
||
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059000 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076148 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.084500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192509
|
||
|
||
Printed all double excitations greater than 0.054223
|
||
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= 0.323575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271788 7.395735
|
||
2 0.323658 8.807174
|
||
|
||
Converged root to diff. -0.000083 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.746897687711240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0031 %
|
||
|
||
Double Excitation Contribution : 7.9969 %
|
||
|
||
||T1||/||T2|| : 3.3919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.861565 |
|
||
| 1 2 | 2 1 | 22 | | 0.338055 |
|
||
| 1 2 | 3 1 | 23 | | -0.212097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.056660 |
|
||
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.065311 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102003 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106319 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058405 |
|
||
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.057776 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.088737 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191837
|
||
|
||
Printed all double excitations greater than 0.056557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8957 %
|
||
|
||
Double Excitation Contribution : 8.1043 %
|
||
|
||
||T1||/||T2|| : 3.3674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.879013 |
|
||
| 2 1 | 2 4 | 17 | | 0.358443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065843 |
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.093152 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098590 |
|
||
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.061482 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.090579 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096489 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067439 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.191725
|
||
|
||
Printed all double excitations greater than 0.056936
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.271788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271848 7.397362
|
||
|
||
Converged root to diff. -0.000060 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.798707348948767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1305 %
|
||
|
||
Double Excitation Contribution : 7.8695 %
|
||
|
||
||T1||/||T2|| : 3.4216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.862156 |
|
||
| 1 2 | 2 1 | 22 | | 0.338352 |
|
||
| 1 2 | 3 1 | 23 | | -0.212155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.064441 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100998 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.105625 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058486 |
|
||
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.056750 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087562 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.088515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191969
|
||
|
||
Printed all double excitations greater than 0.056105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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= 0.356731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2696114006 7.3364994098
|
||
2 0.3216901535 8.7536343640
|
||
3 0.3593367146 9.7780494014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.800944001828981
|
||
@@ 2 2 -106.748865248934166
|
||
@@ 2 3 -106.711218687866690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7666 % / 2.0035 %
|
||
|
||
||T1||/||T2|| : 5.9246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.874023 |
|
||
| 1 2 | 2 1 | 22 | | 0.368525 |
|
||
| 1 2 | 3 1 | 23 | | -0.210441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049153 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052924 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040122 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045704 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039612 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197210
|
||
|
||
|
||
Printed all double excitations greater than 0.033287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9886 % / 2.0560 %
|
||
|
||
||T1||/||T2|| : 5.6431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.892479 |
|
||
| 2 1 | 2 4 | 17 | | 0.385527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045742 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041398 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049413 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042511 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046438 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043053 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196932
|
||
|
||
|
||
Printed all double excitations greater than 0.034898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6777 % / 1.8425 %
|
||
|
||
||T1||/||T2|| : 6.2193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.321478 |
|
||
| 1 2 | 2 1 | 22 | | 0.860276 |
|
||
| 1 2 | 3 1 | 23 | | 0.290392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.043965 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048970 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033724 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.037954 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035133 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.197464
|
||
|
||
|
||
Printed all double excitations greater than 0.031750
|
||
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= 0.359337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269604 7.336303
|
||
2 0.321682 8.753409
|
||
3 0.359336 9.778017
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.711219867401581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7673 % / 2.0055 %
|
||
|
||
||T1||/||T2|| : 5.9214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.874022 |
|
||
| 1 2 | 2 1 | 22 | | 0.368486 |
|
||
| 1 2 | 3 1 | 23 | | -0.210453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049183 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052943 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040150 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045739 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039627 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197208
|
||
|
||
|
||
Printed all double excitations greater than 0.033304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9898 % / 2.0581 %
|
||
|
||
||T1||/||T2|| : 5.6400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.892454 |
|
||
| 2 1 | 2 4 | 17 | | 0.385537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045778 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041421 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049438 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042545 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046473 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043075 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196929
|
||
|
||
|
||
Printed all double excitations greater than 0.034916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6784 % / 1.8439 %
|
||
|
||
||T1||/||T2|| : 6.2166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | -0.321452 |
|
||
| 1 2 | 2 1 | 22 | | 0.860274 |
|
||
| 1 2 | 3 1 | 23 | | 0.290382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.043988 |
|
||
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048983 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033748 |
|
||
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.037978 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035149 |
|
||
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197462
|
||
|
||
|
||
Printed all double excitations greater than 0.031764
|
||
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= 0.321682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269626 7.336891
|
||
2 0.321742 8.755054
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.748813091361754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7537 % / 1.9794 %
|
||
|
||
||T1||/||T2|| : 5.9656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.874201 |
|
||
| 1 2 | 2 1 | 22 | | 0.368570 |
|
||
| 1 2 | 3 1 | 23 | | -0.210485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048770 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052661 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039665 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045276 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039310 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197248
|
||
|
||
|
||
Printed all double excitations greater than 0.033064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9719 % / 2.0285 %
|
||
|
||
||T1||/||T2|| : 5.6859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.892708 |
|
||
| 2 1 | 2 4 | 17 | | 0.385546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045254 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041069 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049086 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.041978 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045938 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042708 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034643
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.269626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269665 7.337950
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.800890682430307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7353 % / 1.9459 %
|
||
|
||
||T1||/||T2|| : 6.0247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 21 | | 0.874263 |
|
||
| 1 2 | 2 1 | 22 | | 0.369053 |
|
||
| 1 2 | 3 1 | 23 | | -0.210369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048226 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052282 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038999 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044675 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038863 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
|
||
Printed all double excitations greater than 0.032749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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= 0.360815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2717415569 7.3944639110
|
||
2 0.3235812986 8.8050950406
|
||
3 0.3630044766 9.8778542831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.798813845538263
|
||
@@ 3 2 -106.746974103809038
|
||
@@ 3 3 -106.707550925837879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9049 %
|
||
|
||
Double Excitation Contribution : 8.0951 %
|
||
|
||
||T1||/||T2|| : 3.3694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.861085 |
|
||
| 1 3 | 2 1 | 24 | | 0.337888 |
|
||
| 1 3 | 3 1 | 25 | | -0.212031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089893 |
|
||
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.065982 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102769 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106844 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058339 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057196 |
|
||
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.058566 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191734
|
||
|
||
Printed all double excitations greater than 0.056904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7853 %
|
||
|
||
Double Excitation Contribution : 8.2147 %
|
||
|
||
||T1||/||T2|| : 3.3426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.878437 |
|
||
| 3 1 | 2 4 | 17 | | 0.358346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062379 |
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091612 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097170 |
|
||
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066660 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094149 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099256 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.068016 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6545 %
|
||
|
||
Double Excitation Contribution : 7.3455 %
|
||
|
||
||T1||/||T2|| : 3.5516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.288276 |
|
||
| 1 3 | 2 1 | 24 | | 0.858325 |
|
||
| 1 3 | 3 1 | 25 | | 0.274847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076109 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.084472 |
|
||
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062227 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.088754 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.104123 |
|
||
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192514
|
||
|
||
Printed all double excitations greater than 0.054205
|
||
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= 0.363004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271739 7.394383
|
||
2 0.323575 8.804913
|
||
3 0.363003 9.877823
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.707552075150545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8989 %
|
||
|
||
Double Excitation Contribution : 8.1011 %
|
||
|
||
||T1||/||T2|| : 3.3681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.861057 |
|
||
| 1 3 | 2 1 | 24 | | 0.337868 |
|
||
| 1 3 | 3 1 | 25 | | -0.212036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089925 |
|
||
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.066023 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102818 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106877 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058341 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057230 |
|
||
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.058607 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191728
|
||
|
||
Printed all double excitations greater than 0.056925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7788 %
|
||
|
||
Double Excitation Contribution : 8.2212 %
|
||
|
||
||T1||/||T2|| : 3.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.878398 |
|
||
| 3 1 | 2 4 | 17 | | 0.358347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062426 |
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091667 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097207 |
|
||
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066707 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094203 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099292 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.068055 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6496 %
|
||
|
||
Double Excitation Contribution : 7.3504 %
|
||
|
||
||T1||/||T2|| : 3.5503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.288256 |
|
||
| 1 3 | 2 1 | 24 | | 0.858309 |
|
||
| 1 3 | 3 1 | 25 | | 0.274836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076148 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.084500 |
|
||
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062261 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.088791 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.104151 |
|
||
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192509
|
||
|
||
Printed all double excitations greater than 0.054223
|
||
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= 0.323575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271788 7.395735
|
||
2 0.323658 8.807174
|
||
|
||
Converged root to diff. -0.000083 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.746897687711240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0031 %
|
||
|
||
Double Excitation Contribution : 7.9969 %
|
||
|
||
||T1||/||T2|| : 3.3919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.861565 |
|
||
| 1 3 | 2 1 | 24 | | 0.338055 |
|
||
| 1 3 | 3 1 | 25 | | -0.212097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089300 |
|
||
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.065311 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102003 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106319 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058405 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.056660 |
|
||
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.057776 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.088737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191837
|
||
|
||
Printed all double excitations greater than 0.056557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8957 %
|
||
|
||
Double Excitation Contribution : 8.1043 %
|
||
|
||
||T1||/||T2|| : 3.3674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.879013 |
|
||
| 3 1 | 2 4 | 17 | | 0.358443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.061482 |
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.090579 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096489 |
|
||
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065843 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.093152 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098590 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067439 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.191725
|
||
|
||
Printed all double excitations greater than 0.056936
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.271788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271848 7.397362
|
||
|
||
Converged root to diff. -0.000060 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.798707348948767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1305 %
|
||
|
||
Double Excitation Contribution : 7.8695 %
|
||
|
||
||T1||/||T2|| : 3.4216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.862156 |
|
||
| 1 3 | 2 1 | 24 | | 0.338352 |
|
||
| 1 3 | 3 1 | 25 | | -0.212155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.088515 |
|
||
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.064441 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100998 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.105625 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058486 |
|
||
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.056750 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191969
|
||
|
||
Printed all double excitations greater than 0.056105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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= 0.356731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2696114006 7.3364994098
|
||
2 0.3216901535 8.7536343640
|
||
3 0.3593367146 9.7780494014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.800944001828967
|
||
@@ 3 2 -106.748865248934166
|
||
@@ 3 3 -106.711218687866690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7666 % / 2.0035 %
|
||
|
||
||T1||/||T2|| : 5.9246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.874023 |
|
||
| 1 3 | 2 1 | 24 | | 0.368525 |
|
||
| 1 3 | 3 1 | 25 | | -0.210441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045673 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049153 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052924 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045704 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040122 |
|
||
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197210
|
||
|
||
|
||
Printed all double excitations greater than 0.033287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9886 % / 2.0560 %
|
||
|
||
||T1||/||T2|| : 5.6431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.892479 |
|
||
| 3 1 | 2 4 | 17 | | 0.385527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046438 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049304 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045742 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041398 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049413 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042511 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196932
|
||
|
||
|
||
Printed all double excitations greater than 0.034898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6777 % / 1.8425 %
|
||
|
||
||T1||/||T2|| : 6.2193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.321478 |
|
||
| 1 3 | 2 1 | 24 | | 0.860276 |
|
||
| 1 3 | 3 1 | 25 | | 0.290392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.037954 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042648 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.043965 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048970 |
|
||
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033724 |
|
||
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.197464
|
||
|
||
|
||
Printed all double excitations greater than 0.031750
|
||
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= 0.359337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269604 7.336303
|
||
2 0.321682 8.753409
|
||
3 0.359336 9.778017
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.711219867401567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7673 % / 2.0055 %
|
||
|
||
||T1||/||T2|| : 5.9214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.874022 |
|
||
| 1 3 | 2 1 | 24 | | 0.368486 |
|
||
| 1 3 | 3 1 | 25 | | -0.210453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045696 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049183 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052943 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045739 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040150 |
|
||
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197208
|
||
|
||
|
||
Printed all double excitations greater than 0.033304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9898 % / 2.0581 %
|
||
|
||
||T1||/||T2|| : 5.6400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.892454 |
|
||
| 3 1 | 2 4 | 17 | | 0.385537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046473 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049328 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045778 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041421 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049438 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042545 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196929
|
||
|
||
|
||
Printed all double excitations greater than 0.034916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6784 % / 1.8439 %
|
||
|
||
||T1||/||T2|| : 6.2166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | -0.321452 |
|
||
| 1 3 | 2 1 | 24 | | 0.860274 |
|
||
| 1 3 | 3 1 | 25 | | 0.290382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.037978 |
|
||
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042662 |
|
||
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.043988 |
|
||
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048983 |
|
||
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033748 |
|
||
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197462
|
||
|
||
|
||
Printed all double excitations greater than 0.031764
|
||
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= 0.321682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269626 7.336891
|
||
2 0.321742 8.755054
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.748813091361754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7537 % / 1.9794 %
|
||
|
||
||T1||/||T2|| : 5.9656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.874201 |
|
||
| 1 3 | 2 1 | 24 | | 0.368570 |
|
||
| 1 3 | 3 1 | 25 | | -0.210485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045387 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048770 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052661 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045276 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039665 |
|
||
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197248
|
||
|
||
|
||
Printed all double excitations greater than 0.033064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9719 % / 2.0285 %
|
||
|
||
||T1||/||T2|| : 5.6859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.892708 |
|
||
| 3 1 | 2 4 | 17 | | 0.385546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045938 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048969 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045254 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041069 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049086 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.041978 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034643
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.269626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269665 7.337950
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.800890682430307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7353 % / 1.9459 %
|
||
|
||
||T1||/||T2|| : 6.0247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 23 | | 0.874263 |
|
||
| 1 3 | 2 1 | 24 | | 0.369053 |
|
||
| 1 3 | 3 1 | 25 | | -0.210369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044977 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048226 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052282 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044675 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038999 |
|
||
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
|
||
Printed all double excitations greater than 0.032749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
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= 0.445376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3424809013 9.3193793902
|
||
2 0.3441156096 9.3638620661
|
||
3 0.4465292064 12.1506777963
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.728074501141521
|
||
@@ 4 2 -106.726439792831172
|
||
@@ 4 3 -106.624026196053279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2702 %
|
||
|
||
Double Excitation Contribution : 7.7298 %
|
||
|
||
||T1||/||T2|| : 3.4550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.624439 |
|
||
| 2 3 | 2 1 | 15 | | 0.250167 |
|
||
| 3 2 | 1 1 | 9 | | 0.624439 |
|
||
| 3 2 | 2 1 | 10 | | 0.250167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069734 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075652 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062964 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065320 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062964 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065320 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069734 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192115
|
||
|
||
Printed all double excitations greater than 0.055605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5051 %
|
||
|
||
Double Excitation Contribution : 7.4949 %
|
||
|
||
||T1||/||T2|| : 3.5132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.625860 |
|
||
| 2 3 | 2 1 | 15 | | 0.248989 |
|
||
| 3 2 | 1 1 | 9 | | -0.625860 |
|
||
| 3 2 | 2 1 | 10 | | -0.248989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068710 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075173 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063053 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065412 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063053 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065412 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068710 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.192359
|
||
|
||
Printed all double excitations greater than 0.054754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4896 %
|
||
|
||
Double Excitation Contribution : 7.5104 %
|
||
|
||
||T1||/||T2|| : 3.5092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.256794 |
|
||
| 2 3 | 2 1 | 15 | | 0.623988 |
|
||
| 3 2 | 1 1 | 9 | | -0.256794 |
|
||
| 3 2 | 2 1 | 10 | | 0.623986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.066856 |
|
||
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062452 |
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071241 |
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.072702 |
|
||
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.066857 |
|
||
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062452 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071241 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.072702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192343
|
||
|
||
Printed all double excitations greater than 0.054810
|
||
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= 0.446529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342481 9.319378
|
||
2 0.344116 9.363866
|
||
3 0.446530 12.150693
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.624025645329255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2702 %
|
||
|
||
Double Excitation Contribution : 7.7298 %
|
||
|
||
||T1||/||T2|| : 3.4550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.624438 |
|
||
| 2 3 | 2 1 | 15 | | 0.250169 |
|
||
| 3 2 | 1 1 | 9 | | 0.624438 |
|
||
| 3 2 | 2 1 | 10 | | 0.250169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069734 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075652 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062964 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065319 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062964 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065319 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069734 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192115
|
||
|
||
Printed all double excitations greater than 0.055605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5051 %
|
||
|
||
Double Excitation Contribution : 7.4949 %
|
||
|
||
||T1||/||T2|| : 3.5132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.625860 |
|
||
| 2 3 | 2 1 | 15 | | 0.248989 |
|
||
| 3 2 | 1 1 | 9 | | -0.625860 |
|
||
| 3 2 | 2 1 | 10 | | -0.248989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068710 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075173 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063053 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065412 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063053 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065412 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068710 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.192359
|
||
|
||
Printed all double excitations greater than 0.054754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4896 %
|
||
|
||
Double Excitation Contribution : 7.5104 %
|
||
|
||
||T1||/||T2|| : 3.5092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.256798 |
|
||
| 2 3 | 2 1 | 15 | | 0.623986 |
|
||
| 3 2 | 1 1 | 9 | | -0.256798 |
|
||
| 3 2 | 2 1 | 10 | | 0.623984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.066856 |
|
||
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062452 |
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071241 |
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.072702 |
|
||
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.066856 |
|
||
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062452 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071241 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.072702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192343
|
||
|
||
Printed all double excitations greater than 0.054810
|
||
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= 0.344116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342538 9.320937
|
||
2 0.344157 9.364994
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.726398192648858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4907 %
|
||
|
||
Double Excitation Contribution : 7.5093 %
|
||
|
||
||T1||/||T2|| : 3.5095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.625270 |
|
||
| 2 3 | 2 1 | 15 | | 0.250275 |
|
||
| 3 2 | 1 1 | 9 | | 0.625270 |
|
||
| 3 2 | 2 1 | 10 | | 0.250275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068374 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074719 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061434 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064292 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061434 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064292 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068374 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.192344
|
||
|
||
Printed all double excitations greater than 0.054806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7312 %
|
||
|
||
Double Excitation Contribution : 7.2688 %
|
||
|
||
||T1||/||T2|| : 3.5717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.626637 |
|
||
| 2 3 | 2 1 | 15 | | 0.249247 |
|
||
| 3 2 | 1 1 | 9 | | -0.626637 |
|
||
| 3 2 | 2 1 | 10 | | -0.249247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067296 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.074223 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061491 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064363 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061491 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064363 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.067296 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.192594
|
||
|
||
Printed all double excitations greater than 0.053922
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342538 9.320920
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.728017894402925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4936 %
|
||
|
||
Double Excitation Contribution : 7.5064 %
|
||
|
||
||T1||/||T2|| : 3.5103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.625274 |
|
||
| 2 3 | 2 1 | 15 | | 0.250293 |
|
||
| 3 2 | 1 1 | 9 | | 0.625274 |
|
||
| 3 2 | 2 1 | 10 | | 0.250293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068353 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074705 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061417 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064278 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061417 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064278 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068353 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.192347
|
||
|
||
Printed all double excitations greater than 0.054796
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
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= 0.441546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3392529216 9.2315415939
|
||
2 0.3435872315 9.3494841648
|
||
3 0.4432710685 12.0620193550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.731302480855604
|
||
@@ 4 2 -106.726968170995107
|
||
@@ 4 3 -106.627284333919178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5550 % / 1.8564 %
|
||
|
||
||T1||/||T2|| : 6.3615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.631325 |
|
||
| 2 3 | 2 1 | 15 | | 0.275227 |
|
||
| 3 2 | 1 1 | 9 | | 0.631325 |
|
||
| 3 2 | 2 1 | 10 | | 0.275227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034475 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037801 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032249 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032249 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034475 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.197574
|
||
|
||
|
||
Printed all double excitations greater than 0.031058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5915 % / 1.9523 %
|
||
|
||
||T1||/||T2|| : 6.1895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.640999 |
|
||
| 2 3 | 2 1 | 15 | | -0.258179 |
|
||
| 3 2 | 1 1 | 9 | | 0.640999 |
|
||
| 3 2 | 2 1 | 10 | | 0.258179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035757 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038838 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032894 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032894 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035757 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197440
|
||
|
||
|
||
Printed all double excitations greater than 0.031899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6466 % / 1.8584 %
|
||
|
||
||T1||/||T2|| : 6.2386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.284305 |
|
||
| 2 3 | 2 1 | 15 | | 0.628496 |
|
||
| 3 2 | 1 1 | 9 | | -0.284305 |
|
||
| 3 2 | 2 1 | 10 | | 0.628495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032386 |
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035824 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032386 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
|
||
Printed all double excitations greater than 0.031654
|
||
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= 0.443271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339266 9.231886
|
||
2 0.343600 9.349831
|
||
3 0.443283 12.062353
|
||
|
||
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 -106.627272065546208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5550 % / 1.8564 %
|
||
|
||
||T1||/||T2|| : 6.3615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.631318 |
|
||
| 2 3 | 2 1 | 15 | | 0.275242 |
|
||
| 3 2 | 1 1 | 9 | | 0.631318 |
|
||
| 3 2 | 2 1 | 10 | | 0.275242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034475 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037800 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032248 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032248 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034475 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.197574
|
||
|
||
|
||
Printed all double excitations greater than 0.031058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5915 % / 1.9523 %
|
||
|
||
||T1||/||T2|| : 6.1895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.640999 |
|
||
| 2 3 | 2 1 | 15 | | -0.258179 |
|
||
| 3 2 | 1 1 | 9 | | 0.640999 |
|
||
| 3 2 | 2 1 | 10 | | 0.258179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035757 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038838 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032894 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032894 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035757 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197440
|
||
|
||
|
||
Printed all double excitations greater than 0.031899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6466 % / 1.8584 %
|
||
|
||
||T1||/||T2|| : 6.2386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.284325 |
|
||
| 2 3 | 2 1 | 15 | | 0.628488 |
|
||
| 3 2 | 1 1 | 9 | | -0.284325 |
|
||
| 3 2 | 2 1 | 10 | | 0.628487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032386 |
|
||
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035823 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032386 |
|
||
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
|
||
Printed all double excitations greater than 0.031654
|
||
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= 0.343600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339258 9.231667
|
||
2 0.343618 9.350309
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.726937872766499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5345 % / 1.7982 %
|
||
|
||
||T1||/||T2|| : 6.4706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.631574 |
|
||
| 2 3 | 2 1 | 15 | | 0.275331 |
|
||
| 3 2 | 1 1 | 9 | | 0.631574 |
|
||
| 3 2 | 2 1 | 10 | | 0.275331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033765 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037313 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031716 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031716 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033765 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197654
|
||
|
||
|
||
Printed all double excitations greater than 0.030547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5694 % / 1.8933 %
|
||
|
||
||T1||/||T2|| : 6.2933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.641350 |
|
||
| 2 3 | 2 1 | 15 | | -0.258102 |
|
||
| 3 2 | 1 1 | 9 | | 0.641350 |
|
||
| 3 2 | 2 1 | 10 | | 0.258102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035045 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038345 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032364 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032364 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035045 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.197522
|
||
|
||
|
||
Printed all double excitations greater than 0.031386
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339254 9.231566
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.731301593761373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5337 % / 1.7961 %
|
||
|
||
||T1||/||T2|| : 6.4747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.631587 |
|
||
| 2 3 | 2 1 | 15 | | 0.275334 |
|
||
| 3 2 | 1 1 | 9 | | 0.631587 |
|
||
| 3 2 | 2 1 | 10 | | 0.275334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033731 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037292 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031697 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031697 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033731 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197656
|
||
|
||
|
||
Printed all double excitations greater than 0.030527
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.8559768347
|
||
Total MP2 energy: -107.0670310917
|
||
Total CC2 energy: -107.0705124785
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2139214 | 5.82110 | 46950.326 | 92.47 |
|
||
| ^1A1 | 2 | 0.3040323 | 8.27314 | 66727.375 | 92.84 |
|
||
| ^1A1 | 3 | 0.3157424 | 8.59179 | 69297.446 | 93.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2132657 | 5.80325 | 46806.405 | 96.96 |
|
||
| ^3A1 | 2 | 0.3010396 | 8.19170 | 66070.558 | 97.17 |
|
||
| ^3A1 | 3 | 0.3084982 | 8.39466 | 67707.522 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2435272 | 6.62671 | 53448.033 | 92.80 |
|
||
| ^1B1 | 2 | 0.2877475 | 7.83001 | 63153.279 | 92.56 |
|
||
| ^1B1 | 3 | 0.3342293 | 9.09484 | 73354.859 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2426273 | 6.60222 | 53250.536 | 97.49 |
|
||
| ^3B1 | 2 | 0.2865057 | 7.79622 | 62880.741 | 97.11 |
|
||
| ^3B1 | 3 | 0.3309964 | 9.00687 | 72645.316 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2435272 | 6.62671 | 53448.033 | 92.80 |
|
||
| ^1B2 | 2 | 0.2877475 | 7.83001 | 63153.279 | 92.56 |
|
||
| ^1B2 | 3 | 0.3342293 | 9.09484 | 73354.859 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2426273 | 6.60222 | 53250.536 | 97.49 |
|
||
| ^3B2 | 2 | 0.2865057 | 7.79622 | 62880.741 | 97.11 |
|
||
| ^3B2 | 3 | 0.3309964 | 9.00687 | 72645.316 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3157432 | 8.59181 | 69297.620 | 92.98 |
|
||
| ^1A2 | 2 | 0.3172009 | 8.63147 | 69617.542 | 93.26 |
|
||
| ^1A2 | 3 | 0.4219357 | 11.48146 | 92604.190 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3135011 | 8.53080 | 68805.543 | 97.66 |
|
||
| ^3A2 | 2 | 0.3166677 | 8.61697 | 69500.536 | 97.52 |
|
||
| ^3A2 | 3 | 0.4186194 | 11.39121 | 91876.341 | 97.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.8565910495
|
||
2 ^1A1 -106.7664801848
|
||
3 ^1A1 -106.7547700812
|
||
1 ^3A1 -106.8572468033
|
||
2 ^3A1 -106.7694728622
|
||
3 ^3A1 -106.7620143046
|
||
1 ^1B1 -106.8269853214
|
||
2 ^1B1 -106.7827649629
|
||
3 ^1B1 -106.7362831448
|
||
1 ^3B1 -106.8278851827
|
||
2 ^3B1 -106.7840067390
|
||
3 ^3B1 -106.7395160594
|
||
1 ^1B2 -106.8269853214
|
||
2 ^1B2 -106.7827649629
|
||
3 ^1B2 -106.7362831448
|
||
1 ^3B2 -106.8278851827
|
||
2 ^3B2 -106.7840067390
|
||
3 ^3B2 -106.7395160594
|
||
1 ^1A2 -106.7547692876
|
||
2 ^1A2 -106.7533116167
|
||
3 ^1A2 -106.6485767394
|
||
1 ^3A2 -106.7570113529
|
||
2 ^3A2 -106.7538447341
|
||
3 ^3A2 -106.6518930649
|
||
|
||
|
||
Total SCF energy: -106.8559768347
|
||
Total RSTAR energy: -107.0705124785
|
||
Total CCSD energy: -107.0671860316
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2531922 | 6.88971 | 55569.272 | 95.46 |
|
||
| ^1A1 | 2 | 0.3410889 | 9.28150 | 74860.371 | 95.58 |
|
||
| ^1A1 | 3 | 0.3423132 | 9.31481 | 75129.054 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2513436 | 6.83941 | 55163.541 | 98.36 |
|
||
| ^3A1 | 2 | 0.3292056 | 8.95814 | 72252.273 | 98.74 |
|
||
| ^3A1 | 3 | 0.3378490 | 9.19334 | 74149.294 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2715441 | 7.38909 | 59597.031 | 95.29 |
|
||
| ^1B1 | 2 | 0.3245898 | 8.83254 | 71239.223 | 95.50 |
|
||
| ^1B1 | 3 | 0.3608149 | 9.81827 | 79189.717 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2682919 | 7.30060 | 58883.275 | 98.51 |
|
||
| ^3B1 | 2 | 0.3220746 | 8.76410 | 70687.203 | 98.46 |
|
||
| ^3B1 | 3 | 0.3567309 | 9.70714 | 78293.378 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2715441 | 7.38909 | 59597.031 | 95.29 |
|
||
| ^1B2 | 2 | 0.3245898 | 8.83254 | 71239.223 | 95.50 |
|
||
| ^1B2 | 3 | 0.3608149 | 9.81827 | 79189.717 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2682919 | 7.30060 | 58883.275 | 98.51 |
|
||
| ^3B2 | 2 | 0.3220746 | 8.76410 | 70687.203 | 98.46 |
|
||
| ^3B2 | 3 | 0.3567309 | 9.70714 | 78293.378 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3410891 | 9.28151 | 74860.403 | 95.30 |
|
||
| ^1A2 | 2 | 0.3425689 | 9.32177 | 75185.180 | 95.57 |
|
||
| ^1A2 | 3 | 0.4453757 | 12.11929 | 97748.673 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3369791 | 9.16967 | 73958.371 | 98.63 |
|
||
| ^3A2 | 2 | 0.3418801 | 9.30303 | 75034.018 | 98.54 |
|
||
| ^3A2 | 3 | 0.4415457 | 12.01507 | 96908.085 | 98.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.8139937976
|
||
2 ^1A1 -106.7260970828
|
||
3 ^1A1 -106.7248728724
|
||
1 ^3A1 -106.8158424419
|
||
2 ^3A1 -106.7379804519
|
||
3 ^3A1 -106.7293369877
|
||
1 ^1B1 -106.7956419780
|
||
2 ^1B1 -106.7425962439
|
||
3 ^1B1 -106.7063711269
|
||
1 ^3B1 -106.7988940879
|
||
2 ^3B1 -106.7451114337
|
||
3 ^3B1 -106.7104551480
|
||
1 ^1B2 -106.7956419780
|
||
2 ^1B2 -106.7425962439
|
||
3 ^1B2 -106.7063711269
|
||
1 ^3B2 -106.7988940879
|
||
2 ^3B2 -106.7451114337
|
||
3 ^3B2 -106.7104551480
|
||
1 ^1A2 -106.7260969372
|
||
2 ^1A2 -106.7246171406
|
||
3 ^1A2 -106.6218103008
|
||
1 ^3A2 -106.7302068948
|
||
2 ^3A2 -106.7253058858
|
||
3 ^3A2 -106.6256403036
|
||
|
||
|
||
Total SCF energy: -106.8559768347
|
||
Total RSTAR energy: -107.0671860316
|
||
Total CC3 energy: -107.0705554025
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2507402 | 6.82299 | 55031.116 | 91.56 |
|
||
| ^1A1 | 2 | 0.3419108 | 9.30387 | 75040.747 | 92.08 |
|
||
| ^1A1 | 3 | 0.3425378 | 9.32093 | 75178.360 | 93.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2493682 | 6.78565 | 54729.994 | 96.59 |
|
||
| ^3A1 | 2 | 0.3323428 | 9.04351 | 72940.809 | 97.84 |
|
||
| ^3A1 | 3 | 0.3384466 | 9.20960 | 74280.438 | 96.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2718481 | 7.39736 | 59663.751 | 92.13 |
|
||
| ^1B1 | 2 | 0.3236577 | 8.80717 | 71034.657 | 91.90 |
|
||
| ^1B1 | 3 | 0.3630033 | 9.87782 | 79670.021 | 92.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2696647 | 7.33795 | 59184.564 | 97.32 |
|
||
| ^3B1 | 2 | 0.3217423 | 8.75505 | 70614.274 | 97.00 |
|
||
| ^3B1 | 3 | 0.3593355 | 9.77802 | 78865.033 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2718481 | 7.39736 | 59663.751 | 92.13 |
|
||
| ^1B2 | 2 | 0.3236577 | 8.80717 | 71034.657 | 91.90 |
|
||
| ^1B2 | 3 | 0.3630033 | 9.87782 | 79670.021 | 92.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2696647 | 7.33795 | 59184.564 | 97.32 |
|
||
| ^3B2 | 2 | 0.3217423 | 8.75505 | 70614.274 | 97.00 |
|
||
| ^3B2 | 3 | 0.3593355 | 9.77802 | 78865.033 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3425375 | 9.32092 | 75178.293 | 92.49 |
|
||
| ^1A2 | 2 | 0.3441572 | 9.36499 | 75533.776 | 92.73 |
|
||
| ^1A2 | 3 | 0.4465298 | 12.15069 | 98001.953 | 92.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3392538 | 9.23157 | 74457.604 | 97.67 |
|
||
| ^3A2 | 2 | 0.3436175 | 9.35031 | 75415.330 | 97.54 |
|
||
| ^3A2 | 3 | 0.4432833 | 12.06235 | 97289.446 | 97.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.8198151864
|
||
2 ^1A1 -106.7286445994
|
||
3 ^1A1 -106.7280175859
|
||
1 ^3A1 -106.8211871987
|
||
2 ^3A1 -106.7382126194
|
||
3 ^3A1 -106.7321088202
|
||
1 ^1B1 -106.7987073489
|
||
2 ^1B1 -106.7468976877
|
||
3 ^1B1 -106.7075520752
|
||
1 ^3B1 -106.8008906824
|
||
2 ^3B1 -106.7488130914
|
||
3 ^3B1 -106.7112198674
|
||
1 ^1B2 -106.7987073489
|
||
2 ^1B2 -106.7468976877
|
||
3 ^1B2 -106.7075520752
|
||
1 ^3B2 -106.8008906824
|
||
2 ^3B2 -106.7488130914
|
||
3 ^3B2 -106.7112198674
|
||
1 ^1A2 -106.7280178944
|
||
2 ^1A2 -106.7263981926
|
||
3 ^1A2 -106.6240256453
|
||
1 ^3A2 -106.7313015938
|
||
2 ^3A2 -106.7269378728
|
||
3 ^3A2 -106.6272720655
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 997.714 134.939
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:43:00 2019
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 16 minutes 38 seconds
|
||
Total wall time used in DALTON: 2 minutes 15 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:43:00 2019
|
||
Host name : nazare076.cluster
|