8184 lines
337 KiB
Plaintext
8184 lines
337 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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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 17:19:34 2019
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Host name : nazare063.cluster
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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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
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 1.800
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
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||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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||
|
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Atomic type no. 2
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--------------------
|
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
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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
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.22608717 Isotope 1
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||
1 : 0.00000000 0.00000000 1.57391283 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2260871678
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.799541 0.000000 1.000000 0.000000
|
||
IC 0.799541 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 632086.66 MHz ( 21.084141 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.666666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.89565133 2.27651846 7.59364819
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.527582 -0.549509 -0.159752 -0.067156
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:34 2019
|
||
Host name : nazare063.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.82659557949 5.18D-01 -7.83D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.903964
|
||
@ MULPOP Li 0.57; H -0.57;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.85175357146 1.41D-01 -2.52D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.929654
|
||
@ MULPOP Li -0.13; H 0.13;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.85512114191 3.85D-02 -3.37D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.935139
|
||
@ MULPOP Li -0.31; H 0.31;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.85575126869 1.26D-02 -6.30D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.936136
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.85585093383 2.86D-03 -9.97D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.936391
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.85585682074 3.36D-04 -5.89D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.936425
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.85585688275 3.10D-05 -6.20D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.936439
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.85585688305 4.59D-06 -2.98D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.936439
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.85585688306 5.99D-07 -5.79D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.855856883058 5.99D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.44828643 -0.32116075 0.00783902 0.09302692 0.14720867
|
||
0.33915093 0.37688776 0.66974482 0.90652978 1.50339485
|
||
2.56070293
|
||
|
||
2 B1 0.04625775 0.18365252 0.37176632 1.78041685
|
||
|
||
3 B2 0.04625775 0.18365252 0.37176632 1.78041685
|
||
|
||
4 A2 0.37688776
|
||
|
||
E(LUMO) : 0.00783902 au (symmetry 1)
|
||
- E(HOMO) : -0.32116075 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32899977 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.855856883058
|
||
@ Nuclear repulsion: 1.666666666667
|
||
@ Electronic energy: -9.522523549725
|
||
|
||
@ Final gradient norm: 0.000000599193
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:34 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9860 -0.0247 -0.0404 0.0499 -0.0902 0.0409 0.0000
|
||
2 Li :s -0.0201 0.5903 0.0576 0.1476 -0.5985 0.0850 -0.0000
|
||
3 Li :s -0.0004 0.0047 0.8915 -0.7659 1.4424 -0.3056 -0.0000
|
||
4 Li :pz -0.0130 0.4827 -0.1222 0.4751 0.9883 0.2284 0.0000
|
||
5 Li :pz 0.0042 -0.0643 -0.5125 -1.0630 -0.4136 -0.1753 -0.0000
|
||
6 Li :dxx 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 -0.5000
|
||
7 Li :dyy 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 0.5000
|
||
8 Li :dzz 0.0003 0.0357 0.0091 0.0404 -0.1492 -0.4713 0.0000
|
||
9 H :s 0.0414 0.8358 -0.1564 0.1744 -0.0800 -0.1939 0.0000
|
||
10 H :s -0.0104 -0.5079 -0.1151 0.1137 -0.4875 0.2283 -0.0000
|
||
11 H :pz -0.0032 -0.0315 0.0171 -0.0147 0.0546 0.0214 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.3523 0.3102 -2.7045 4.7250
|
||
2 Li :s 2.2058 1.6005 -7.0449 10.7377
|
||
3 Li :s 0.5825 0.1459 0.8547 -1.0814
|
||
4 Li :pz -0.6183 0.0475 -2.9905 4.0666
|
||
5 Li :pz 0.2445 -0.2903 0.4139 -0.5709
|
||
6 Li :dxx -0.6980 -0.6858 0.9716 -1.4670
|
||
7 Li :dyy -0.6980 -0.6858 0.9716 -1.4670
|
||
8 Li :dzz -0.9935 -0.5739 -0.0621 -0.4361
|
||
9 H :s 0.9643 -2.3284 0.5930 -0.3095
|
||
10 H :s -0.4677 2.9232 4.6000 -7.0328
|
||
11 H :pz 0.0142 0.1690 0.7433 0.9173
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0523 1.2758 0.1283 -0.4131
|
||
2 Li :px 0.9640 -0.8486 -0.0353 0.1716
|
||
3 Li :dxz -0.0523 -0.0925 1.0006 -0.3391
|
||
4 H :px 0.0137 0.0008 -0.0194 1.1121
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0523 1.2758 0.1283 -0.4131
|
||
2 Li :py 0.9640 -0.8486 -0.0353 0.1716
|
||
3 Li :dyz -0.0523 -0.0925 1.0006 -0.3391
|
||
4 H :py 0.0137 0.0008 -0.0194 1.1121
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:34 2019
|
||
Host name : nazare063.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.8866999029133025
|
||
Iter. 1: Coupled cluster CC2 energy : -7.8866986302829183
|
||
Iter. 2: Coupled cluster CC2 energy : -7.8867952005252953
|
||
Iter. 3: Coupled cluster CC2 energy : -7.8868013090902211
|
||
Iter. 4: Coupled cluster CC2 energy : -7.8867979459425346
|
||
Iter. 5: Coupled cluster CC2 energy : -7.8867984280414118
|
||
Iter. 6: Coupled cluster CC2 energy : -7.8867984683004293
|
||
Iter. 7: Coupled cluster CC2 energy : -7.8867984393527966
|
||
Iter. 8: Coupled cluster CC2 energy : -7.8867984392509065
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.886798439251
|
||
Final 2-norm of the CC vector function: 4.37712789D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
|
||
Total MP2 energy: -7.8866999029
|
||
|
||
Total CC2 energy: -7.8867984393
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1450081979 3.9458737853
|
||
2 0.2534513452 6.8967619330
|
||
3 0.2824733563 7.6864910283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.741790241398810
|
||
@@ 1 2 -7.633347094042350
|
||
@@ 1 3 -7.604325082917801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7013 %
|
||
|
||
Double Excitation Contribution : 3.2987 %
|
||
|
||
||T1||/||T2|| : 5.4143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.913678 |
|
||
| 1 1 | 3 2 | 12 | | -0.323715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075718 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103698 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076513 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.055038 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.050601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9471 %
|
||
|
||
Double Excitation Contribution : 3.0529 %
|
||
|
||
||T1||/||T2|| : 5.6352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.966289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049111 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.114894 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054432 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.067364 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.053771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196923
|
||
|
||
Printed all double excitations greater than 0.034945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1872 %
|
||
|
||
Double Excitation Contribution : 3.8128 %
|
||
|
||
||T1||/||T2|| : 5.0227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.337705 |
|
||
| 1 1 | 3 2 | 12 | | 0.909978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.041111 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.047584 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.084012 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.099125 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.077284 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.056183 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.057991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039053
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1256704364 3.4196665274
|
||
2 0.2236697924 6.0863646559
|
||
3 0.2819502883 7.6722576224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.761128002900339
|
||
@@ 1 2 -7.663128646897328
|
||
@@ 1 3 -7.604848150973154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 0.4844 %
|
||
|
||
||T1||/||T2|| : 14.2689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.872802 |
|
||
| 1 1 | 2 2 | 11 | | -0.350607 |
|
||
| 1 1 | 3 2 | 12 | | -0.285045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.034127 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034611 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.027027 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.026808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.013982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 0.6577 %
|
||
|
||
||T1||/||T2|| : 12.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.300456 |
|
||
| 1 1 | 2 2 | 11 | | 0.900933 |
|
||
| 1 1 | 3 2 | 12 | | -0.245816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051991 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.016500 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026537 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.035453 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.029484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.016253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 0.9015 %
|
||
|
||
||T1||/||T2|| : 10.4593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.356816 |
|
||
| 1 1 | 3 2 | 12 | | 0.915303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037525 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.032494 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.047504 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037929 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.030247 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.027143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1871349663 5.0922014667
|
||
2 0.2907529384 7.9117899175
|
||
3 0.4594271093 12.5016475886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.699663472965590
|
||
@@ 2 2 -7.596045500833140
|
||
@@ 2 3 -7.427371329916336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8014 %
|
||
|
||
Double Excitation Contribution : 4.1986 %
|
||
|
||
||T1||/||T2|| : 4.7768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.889997 |
|
||
| 2 1 | 2 2 | 6 | | 0.405391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085995 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.110061 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080947 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.065757 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.057168 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195756
|
||
|
||
Printed all double excitations greater than 0.040981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3718 %
|
||
|
||
Double Excitation Contribution : 3.6282 %
|
||
|
||
||T1||/||T2|| : 5.1538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.402607 |
|
||
| 2 1 | 2 2 | 6 | | 0.895113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042514 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071449 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.039670 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068138 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078680 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.082571 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.046263 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.058154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.196338
|
||
|
||
Printed all double excitations greater than 0.038096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0372 %
|
||
|
||
Double Excitation Contribution : 2.9628 %
|
||
|
||
||T1||/||T2|| : 5.7229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.984325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.034560 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051763 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084559 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.065232 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.074339 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.066154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
Printed all single excitations greater than 0.197015
|
||
|
||
Printed all double excitations greater than 0.034426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1614389827 4.3929781844
|
||
2 0.2744146622 7.4672028065
|
||
3 0.4159497632 11.3185688198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.725359456563138
|
||
@@ 2 2 -7.612383777031035
|
||
@@ 2 3 -7.470848676001659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 0.4983 %
|
||
|
||
||T1||/||T2|| : 14.0896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.800623 |
|
||
| 2 1 | 2 2 | 6 | | 0.563261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024426 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.037876 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026349 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026379 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.023691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.014159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 0.8471 %
|
||
|
||
||T1||/||T2|| : 10.8006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.582660 |
|
||
| 2 1 | 2 2 | 6 | | 0.789954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029088 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042172 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027579 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027084 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021956 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026310 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036777 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024702 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.022393 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.019943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 0.5692 %
|
||
|
||
||T1||/||T2|| : 13.1762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.237631 |
|
||
| 2 1 | 3 2 | 7 | | 0.965564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017591 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017078 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031049 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037355 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030363 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.023345 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1871349663 5.0922014667
|
||
2 0.2907529384 7.9117899175
|
||
3 0.4594271093 12.5016475886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.699663472965590
|
||
@@ 3 2 -7.596045500833142
|
||
@@ 3 3 -7.427371329916335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8014 %
|
||
|
||
Double Excitation Contribution : 4.1986 %
|
||
|
||
||T1||/||T2|| : 4.7768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.889997 |
|
||
| 3 1 | 2 2 | 6 | | 0.405391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085995 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.110061 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080947 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.065757 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.057168 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195756
|
||
|
||
Printed all double excitations greater than 0.040981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3718 %
|
||
|
||
Double Excitation Contribution : 3.6282 %
|
||
|
||
||T1||/||T2|| : 5.1538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.402607 |
|
||
| 3 1 | 2 2 | 6 | | 0.895113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042514 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071449 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.039670 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068138 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078680 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.082571 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.046263 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.058154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.196338
|
||
|
||
Printed all double excitations greater than 0.038096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0372 %
|
||
|
||
Double Excitation Contribution : 2.9628 %
|
||
|
||
||T1||/||T2|| : 5.7229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.984325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.034560 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051763 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084559 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.065232 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.074339 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.066154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
Printed all single excitations greater than 0.197015
|
||
|
||
Printed all double excitations greater than 0.034426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1614389827 4.3929781844
|
||
2 0.2744146622 7.4672028065
|
||
3 0.4159497632 11.3185688198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.725359456563136
|
||
@@ 3 2 -7.612383777031034
|
||
@@ 3 3 -7.470848676001659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 0.4983 %
|
||
|
||
||T1||/||T2|| : 14.0896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.800623 |
|
||
| 3 1 | 2 2 | 6 | | 0.563261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024426 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.037876 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026349 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026379 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.023691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.014159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 0.8471 %
|
||
|
||
||T1||/||T2|| : 10.8006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.582660 |
|
||
| 3 1 | 2 2 | 6 | | 0.789954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029088 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042172 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027579 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027084 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021956 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026310 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036777 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024702 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.022393 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.019943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 0.5692 %
|
||
|
||
||T1||/||T2|| : 13.1762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.237631 |
|
||
| 3 1 | 3 2 | 7 | | 0.965564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017591 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017078 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031049 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037355 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030363 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.023345 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4433489466 12.0641385248
|
||
2 0.7354061157 20.0114183645
|
||
3 0.8722317771 23.7346340069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.443449492657767
|
||
@@ 4 2 -7.151392323558698
|
||
@@ 4 3 -7.014566662147620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6256 %
|
||
|
||
Double Excitation Contribution : 4.3744 %
|
||
|
||
||T1||/||T2|| : 4.6755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.977880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045260 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.044144 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.044144 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.058798 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076662 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.092834 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.092141 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.061596 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.058932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.195577
|
||
|
||
Printed all double excitations greater than 0.041830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1776 %
|
||
|
||
Double Excitation Contribution : 99.8224 %
|
||
|
||
||T1||/||T2|| : 0.0422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.042141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.008428
|
||
|
||
Printed all double excitations greater than 0.199822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707099 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4402162803 11.9788943385
|
||
2 0.7348370092 19.9959321898
|
||
3 0.8722338795 23.7346912170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.446582158958808
|
||
@@ 4 2 -7.151961430022896
|
||
@@ 4 3 -7.014564559716033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 0.5667 %
|
||
|
||
||T1||/||T2|| : 13.2103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.997145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029599 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.041378 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033952 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.028059 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.028792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.015097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9980 %
|
||
|
||
||T1||/||T2|| : 0.0045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.004472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000894
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8867984392509065
|
||
Iter. 1: Coupled cluster CCSD energy : -7.8939387550762472
|
||
Iter. 2: Coupled cluster CCSD energy : -7.8968872297802104
|
||
Iter. 3: Coupled cluster CCSD energy : -7.8969811733428186
|
||
Iter. 4: Coupled cluster CCSD energy : -7.8970253955674092
|
||
Iter. 5: Coupled cluster CCSD energy : -7.8970251752333791
|
||
Iter. 6: Coupled cluster CCSD energy : -7.8970248254309139
|
||
Iter. 7: Coupled cluster CCSD energy : -7.8970267592486447
|
||
Iter. 8: Coupled cluster CCSD energy : -7.8970270398584406
|
||
Iter. 9: Coupled cluster CCSD energy : -7.8970269517064748
|
||
Iter. 10: Coupled cluster CCSD energy : -7.8970268965650723
|
||
Iter. 11: Coupled cluster CCSD energy : -7.8970268908570853
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.897026890857
|
||
Final 2-norm of the CC vector function: 3.92508645D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
|
||
Total RSTAR energy: -7.8867984393
|
||
|
||
Total CCSD energy: -7.8970268909
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1368930858 3.7250503533
|
||
2 0.2439187293 6.6373662578
|
||
3 0.2765579247 7.5255239443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.760133805059962
|
||
@@ 1 2 -7.653108161600644
|
||
@@ 1 3 -7.620468966195908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8034 %
|
||
|
||
Double Excitation Contribution : 8.1966 %
|
||
|
||
||T1||/||T2|| : 3.3467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.887867 |
|
||
| 1 1 | 3 2 | 12 | | -0.316563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101378 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159548 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118233 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092197 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.191628
|
||
|
||
Printed all double excitations greater than 0.057260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4143 %
|
||
|
||
Double Excitation Contribution : 7.5857 %
|
||
|
||
||T1||/||T2|| : 3.4904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086180 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160674 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119334 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.192265
|
||
|
||
Printed all double excitations greater than 0.055084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1460 %
|
||
|
||
Double Excitation Contribution : 7.8540 %
|
||
|
||
||T1||/||T2|| : 3.4253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.338537 |
|
||
| 1 1 | 3 2 | 12 | | 0.883794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098175 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058512 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142480 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113969 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096146 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.191985
|
||
|
||
Printed all double excitations greater than 0.056050
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1238285852 3.3695472070
|
||
2 0.2198810582 5.9832679545
|
||
3 0.2756419120 7.5005979725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.773198305694931
|
||
@@ 1 2 -7.677145832681743
|
||
@@ 1 3 -7.621384978831427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0051 % / 1.1879 %
|
||
|
||
||T1||/||T2|| : 9.1006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.880227 |
|
||
| 1 1 | 2 2 | 11 | | -0.321105 |
|
||
| 1 1 | 3 2 | 12 | | -0.292564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052262 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048667 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046479 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5968 %
|
||
|
||
||T1||/||T2|| : 7.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251305 |
|
||
| 1 1 | 2 2 | 11 | | 0.913356 |
|
||
| 1 1 | 3 2 | 12 | | -0.240441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073854 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044156 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051515 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 2.0995 %
|
||
|
||
||T1||/||T2|| : 6.8215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.357616 |
|
||
| 1 1 | 3 2 | 12 | | 0.906871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042155 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053533 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029045 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071191 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056416 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050142 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
|
||
Printed all double excitations greater than 0.029009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1782920133 4.8515724764
|
||
2 0.2835852338 7.7167467530
|
||
3 0.4489993898 12.2178949069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.718734877522838
|
||
@@ 2 2 -7.613441657065961
|
||
@@ 2 3 -7.448027501018029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8200 %
|
||
|
||
Double Excitation Contribution : 9.1800 %
|
||
|
||
||T1||/||T2|| : 3.1453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.860879 |
|
||
| 2 1 | 2 2 | 6 | | 0.406181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109364 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150637 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111492 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105033 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110847 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.061610 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070213 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.190599
|
||
|
||
Printed all double excitations greater than 0.060597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7518 %
|
||
|
||
Double Excitation Contribution : 8.2482 %
|
||
|
||
||T1||/||T2|| : 3.3353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.409952 |
|
||
| 2 1 | 2 2 | 6 | | 0.865468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.078940 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062768 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106965 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130334 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120911 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083828 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.105936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191574
|
||
|
||
Printed all double excitations greater than 0.057439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5159 %
|
||
|
||
Double Excitation Contribution : 8.4841 %
|
||
|
||
||T1||/||T2|| : 3.2843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.954960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097282 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161335 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111006 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.126798 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191328
|
||
|
||
Printed all double excitations greater than 0.058255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1575917387 4.2882893509
|
||
2 0.2690258626 7.3205661103
|
||
3 0.4099373255 11.1549620663
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.739435152127900
|
||
@@ 2 2 -7.628001028232340
|
||
@@ 2 3 -7.487089565353019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.5459 %
|
||
|
||
||T1||/||T2|| : 7.9726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.806646 |
|
||
| 2 1 | 2 2 | 6 | | 0.549058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.041899 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061672 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043771 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045095 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046698 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.9722 %
|
||
|
||
||T1||/||T2|| : 7.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.560325 |
|
||
| 2 1 | 2 2 | 6 | | 0.800440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035604 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051854 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037252 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041000 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041307 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042568 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060768 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041598 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039011 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198015
|
||
|
||
|
||
Printed all double excitations greater than 0.028106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.7977 %
|
||
|
||
||T1||/||T2|| : 7.3836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.214544 |
|
||
| 2 1 | 3 2 | 7 | | 0.964878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057844 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069280 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050310 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.042918 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198191
|
||
|
||
|
||
Printed all double excitations greater than 0.026842
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1782920133 4.8515724764
|
||
2 0.2835852338 7.7167467530
|
||
3 0.4489993898 12.2178949069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.718734877522837
|
||
@@ 3 2 -7.613441657065961
|
||
@@ 3 3 -7.448027501018030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8200 %
|
||
|
||
Double Excitation Contribution : 9.1800 %
|
||
|
||
||T1||/||T2|| : 3.1453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.860879 |
|
||
| 3 1 | 2 2 | 6 | | 0.406181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109364 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150637 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111492 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105033 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110847 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.061610 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070213 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.190599
|
||
|
||
Printed all double excitations greater than 0.060597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7518 %
|
||
|
||
Double Excitation Contribution : 8.2482 %
|
||
|
||
||T1||/||T2|| : 3.3353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.409952 |
|
||
| 3 1 | 2 2 | 6 | | 0.865468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.078940 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062768 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106965 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130334 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120911 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083828 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.105936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191574
|
||
|
||
Printed all double excitations greater than 0.057439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5159 %
|
||
|
||
Double Excitation Contribution : 8.4841 %
|
||
|
||
||T1||/||T2|| : 3.2843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.954960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097282 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161335 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111006 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.126798 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191328
|
||
|
||
Printed all double excitations greater than 0.058255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1575917387 4.2882893509
|
||
2 0.2690258626 7.3205661103
|
||
3 0.4099373255 11.1549620663
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.739435152127901
|
||
@@ 3 2 -7.628001028232338
|
||
@@ 3 3 -7.487089565353019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.5459 %
|
||
|
||
||T1||/||T2|| : 7.9726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.806646 |
|
||
| 3 1 | 2 2 | 6 | | 0.549058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.041899 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061672 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043771 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045095 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046698 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.9722 %
|
||
|
||
||T1||/||T2|| : 7.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.560325 |
|
||
| 3 1 | 2 2 | 6 | | 0.800440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035604 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051854 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037252 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041000 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041307 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042568 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060768 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041598 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039011 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198015
|
||
|
||
|
||
Printed all double excitations greater than 0.028106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.7977 %
|
||
|
||
||T1||/||T2|| : 7.3836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.214544 |
|
||
| 3 1 | 3 2 | 7 | | 0.964878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057844 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069280 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050310 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.042918 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198191
|
||
|
||
|
||
Printed all double excitations greater than 0.026842
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4301482113 11.7049282443
|
||
2 0.5958923421 16.2150554676
|
||
3 0.7031642448 19.1340724287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.466878679579055
|
||
@@ 4 2 -7.301134548796501
|
||
@@ 4 3 -7.193862646031123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6186 %
|
||
|
||
Double Excitation Contribution : 11.3814 %
|
||
|
||
||T1||/||T2|| : 2.7904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.941372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.079361 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.079361 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.106242 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.070258 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.070258 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.103883 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146302 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113197 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101088 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.188275
|
||
|
||
Printed all double excitations greater than 0.067473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8725 %
|
||
|
||
Double Excitation Contribution : 98.1275 %
|
||
|
||
||T1||/||T2|| : 0.1381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.136833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.453400 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462715 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.205242 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462715 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.370742 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.205242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.027368
|
||
|
||
Printed all double excitations greater than 0.198119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.646439 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.270416 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.646439 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.270416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4317382170 11.7481945016
|
||
2 0.5750018480 15.6465962081
|
||
3 0.7081231135 19.2690101104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.465288673830823
|
||
@@ 4 2 -7.322025042828571
|
||
@@ 4 3 -7.188903777321939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.9682 %
|
||
|
||
||T1||/||T2|| : 7.0522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056123 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.077871 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059130 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052284 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0078 % / 99.9922 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.437761 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464772 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.220384 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464772 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.421074 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205401 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.220385 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 99.7574 %
|
||
|
||
||T1||/||T2|| : 0.0490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.048927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.644666 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267157 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.644668 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.267149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.009785
|
||
|
||
|
||
Printed all double excitations greater than 0.199760
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8970268908570853
|
||
Iter. 1: Coupled cluster CC3 energy : -7.8970701764898514
|
||
Iter. 2: Coupled cluster CC3 energy : -7.8970782903262977
|
||
Iter. 3: Coupled cluster CC3 energy : -7.8970809333976879
|
||
Iter. 4: Coupled cluster CC3 energy : -7.8970813259589594
|
||
Iter. 5: Coupled cluster CC3 energy : -7.8970812409852185
|
||
Iter. 6: Coupled cluster CC3 energy : -7.8970811285443734
|
||
Iter. 7: Coupled cluster CC3 energy : -7.8970811036459212
|
||
Iter. 8: Coupled cluster CC3 energy : -7.8970811068213234
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.897081106821
|
||
Final 2-norm of the CC vector function: 1.69432411D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
|
||
Total RSTAR energy: -7.8970268909
|
||
|
||
Total CC3 energy: -7.8970811068
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1367568291 3.7213426192
|
||
2 0.2439033437 6.6369475958
|
||
3 0.2765440246 7.5251457051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.760324277750345
|
||
@@ 1 2 -7.653177763109639
|
||
@@ 1 3 -7.620537082195252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6961 %
|
||
|
||
Double Excitation Contribution : 8.3039 %
|
||
|
||
||T1||/||T2|| : 3.3230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.887135 |
|
||
| 1 1 | 3 2 | 12 | | -0.316503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160845 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.191516
|
||
|
||
Printed all double excitations greater than 0.057633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3470 %
|
||
|
||
Double Excitation Contribution : 7.6530 %
|
||
|
||
||T1||/||T2|| : 3.4737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.192195
|
||
|
||
Printed all double excitations greater than 0.055328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0587 %
|
||
|
||
Double Excitation Contribution : 7.9413 %
|
||
|
||
||T1||/||T2|| : 3.4048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.338879 |
|
||
| 1 1 | 3 2 | 12 | | 0.883394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099038 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058792 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143476 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.114761 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096381 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191894
|
||
|
||
Printed all double excitations greater than 0.056361
|
||
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= 0.276544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136757 3.721343
|
||
2 0.243903 6.636948
|
||
3 0.276544 7.525146
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.620537082088145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6961 %
|
||
|
||
Double Excitation Contribution : 8.3039 %
|
||
|
||
||T1||/||T2|| : 3.3230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.887135 |
|
||
| 1 1 | 3 2 | 12 | | -0.316503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160845 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.191516
|
||
|
||
Printed all double excitations greater than 0.057633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3470 %
|
||
|
||
Double Excitation Contribution : 7.6530 %
|
||
|
||
||T1||/||T2|| : 3.4737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.192195
|
||
|
||
Printed all double excitations greater than 0.055328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0587 %
|
||
|
||
Double Excitation Contribution : 7.9413 %
|
||
|
||
||T1||/||T2|| : 3.4048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.338879 |
|
||
| 1 1 | 3 2 | 12 | | 0.883394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099038 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058792 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143476 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.114761 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096381 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191894
|
||
|
||
Printed all double excitations greater than 0.056361
|
||
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= 0.243903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136758 3.721362
|
||
2 0.243903 6.636941
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.653178002597878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6961 %
|
||
|
||
Double Excitation Contribution : 8.3039 %
|
||
|
||
||T1||/||T2|| : 3.3230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.887136 |
|
||
| 1 1 | 3 2 | 12 | | -0.316504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160844 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.191516
|
||
|
||
Printed all double excitations greater than 0.057633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3470 %
|
||
|
||
Double Excitation Contribution : 7.6530 %
|
||
|
||
||T1||/||T2|| : 3.4737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.192195
|
||
|
||
Printed all double excitations greater than 0.055328
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136760 3.721423
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.760321336486744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6961 %
|
||
|
||
Double Excitation Contribution : 8.3039 %
|
||
|
||
||T1||/||T2|| : 3.3230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.887136 |
|
||
| 1 1 | 3 2 | 12 | | -0.316504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160844 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.191516
|
||
|
||
Printed all double excitations greater than 0.057633
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1238979970 3.3714359998
|
||
2 0.2199470380 5.9850633571
|
||
3 0.2756334614 7.5003680198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.773183109799314
|
||
@@ 1 2 -7.677134068811581
|
||
@@ 1 3 -7.621447645403781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
|
||
|
||
||T1||/||T2|| : 9.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.880167 |
|
||
| 1 1 | 2 2 | 11 | | -0.320741 |
|
||
| 1 1 | 3 2 | 12 | | -0.292932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.6129 %
|
||
|
||
||T1||/||T2|| : 7.8043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.250850 |
|
||
| 1 1 | 2 2 | 11 | | 0.913401 |
|
||
| 1 1 | 3 2 | 12 | | -0.240289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 2.1255 %
|
||
|
||
||T1||/||T2|| : 6.7785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.357760 |
|
||
| 1 1 | 3 2 | 12 | | 0.906643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042437 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054090 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071746 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056832 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050284 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029189
|
||
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= 0.275633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123898 3.371436
|
||
2 0.219947 5.985063
|
||
3 0.275633 7.500368
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.621447645686867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
|
||
|
||
||T1||/||T2|| : 9.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.880167 |
|
||
| 1 1 | 2 2 | 11 | | -0.320741 |
|
||
| 1 1 | 3 2 | 12 | | -0.292932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.6129 %
|
||
|
||
||T1||/||T2|| : 7.8043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.250850 |
|
||
| 1 1 | 2 2 | 11 | | 0.913401 |
|
||
| 1 1 | 3 2 | 12 | | -0.240289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 2.1255 %
|
||
|
||
||T1||/||T2|| : 6.7785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.357760 |
|
||
| 1 1 | 3 2 | 12 | | 0.906643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042437 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054090 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071746 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056832 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050284 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029189
|
||
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= 0.219947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123896 3.371383
|
||
2 0.219945 5.985020
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.677135675551154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
|
||
|
||
||T1||/||T2|| : 9.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.880167 |
|
||
| 1 1 | 2 2 | 11 | | -0.320739 |
|
||
| 1 1 | 3 2 | 12 | | -0.292932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.6129 %
|
||
|
||
||T1||/||T2|| : 7.8043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.250844 |
|
||
| 1 1 | 2 2 | 11 | | 0.913402 |
|
||
| 1 1 | 3 2 | 12 | | -0.240287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025419
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123893 3.371295
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.773188279113052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
|
||
|
||
||T1||/||T2|| : 9.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.880167 |
|
||
| 1 1 | 2 2 | 11 | | -0.320739 |
|
||
| 1 1 | 3 2 | 12 | | -0.292932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1782239843 4.8497213122
|
||
2 0.2835207383 7.7149917406
|
||
3 0.4489862447 12.2175372098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.718857122522238
|
||
@@ 2 2 -7.613560368548458
|
||
@@ 2 3 -7.448094862110189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7246 %
|
||
|
||
Double Excitation Contribution : 9.2754 %
|
||
|
||
||T1||/||T2|| : 3.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.860081 |
|
||
| 2 1 | 2 2 | 6 | | 0.406689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190499
|
||
|
||
Printed all double excitations greater than 0.060911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6675 %
|
||
|
||
Double Excitation Contribution : 8.3325 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.410596 |
|
||
| 2 1 | 2 2 | 6 | | 0.864673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4292 %
|
||
|
||
Double Excitation Contribution : 8.5708 %
|
||
|
||
||T1||/||T2|| : 3.2661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.954508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191237
|
||
|
||
Printed all double excitations greater than 0.058552
|
||
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= 0.448986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178224 4.849721
|
||
2 0.283521 7.714992
|
||
3 0.448986 12.217537
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.448094861999691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7246 %
|
||
|
||
Double Excitation Contribution : 9.2754 %
|
||
|
||
||T1||/||T2|| : 3.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.860081 |
|
||
| 2 1 | 2 2 | 6 | | 0.406689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190499
|
||
|
||
Printed all double excitations greater than 0.060911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6675 %
|
||
|
||
Double Excitation Contribution : 8.3325 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.410596 |
|
||
| 2 1 | 2 2 | 6 | | 0.864673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4292 %
|
||
|
||
Double Excitation Contribution : 8.5708 %
|
||
|
||
||T1||/||T2|| : 3.2661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.954508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191237
|
||
|
||
Printed all double excitations greater than 0.058552
|
||
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= 0.283521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178227 4.849810
|
||
2 0.283524 7.715070
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.613557491849757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7246 %
|
||
|
||
Double Excitation Contribution : 9.2754 %
|
||
|
||
||T1||/||T2|| : 3.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.860091 |
|
||
| 2 1 | 2 2 | 6 | | 0.406669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110272 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151556 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112073 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105189 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110995 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062247 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070842 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190499
|
||
|
||
Printed all double excitations greater than 0.060911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6675 %
|
||
|
||
Double Excitation Contribution : 8.3325 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.410575 |
|
||
| 2 1 | 2 2 | 6 | | 0.864683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079566 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063061 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107907 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131124 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121465 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083924 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057732
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178229 4.849856
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.718852173833717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7296 %
|
||
|
||
Double Excitation Contribution : 9.2704 %
|
||
|
||
||T1||/||T2|| : 3.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.860118 |
|
||
| 2 1 | 2 2 | 6 | | 0.406672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110214 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151498 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112040 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105180 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110996 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062223 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070818 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190504
|
||
|
||
Printed all double excitations greater than 0.060895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1575950232 4.2883787263
|
||
2 0.2690252296 7.3205488861
|
||
3 0.4099246286 11.1546165673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.739486083604118
|
||
@@ 2 2 -7.628055877174328
|
||
@@ 2 3 -7.487156478172419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.806302 |
|
||
| 2 1 | 2 2 | 6 | | 0.549397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.560524 |
|
||
| 2 1 | 2 2 | 6 | | 0.800194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
|
||
|
||
||T1||/||T2|| : 7.3326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.214269 |
|
||
| 2 1 | 3 2 | 7 | | 0.964819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027025
|
||
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= 0.409925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157595 4.288379
|
||
2 0.269025 7.320549
|
||
3 0.409925 11.154617
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.487156478517248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.806302 |
|
||
| 2 1 | 2 2 | 6 | | 0.549397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.560524 |
|
||
| 2 1 | 2 2 | 6 | | 0.800194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
|
||
|
||
||T1||/||T2|| : 7.3326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.214269 |
|
||
| 2 1 | 3 2 | 7 | | 0.964819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027025
|
||
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= 0.269025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157592 4.288289
|
||
2 0.269021 7.320421
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.628060561579516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.806310 |
|
||
| 2 1 | 2 2 | 6 | | 0.549386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.560508 |
|
||
| 2 1 | 2 2 | 6 | | 0.800205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035949 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052228 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037495 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041123 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041408 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042910 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061131 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041841 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039077 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157589 4.288224
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.739491769454287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.806310 |
|
||
| 2 1 | 2 2 | 6 | | 0.549386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1782239843 4.8497213122
|
||
2 0.2835207383 7.7149917406
|
||
3 0.4489862447 12.2175372098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.718857122522237
|
||
@@ 3 2 -7.613560368548458
|
||
@@ 3 3 -7.448094862110190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7246 %
|
||
|
||
Double Excitation Contribution : 9.2754 %
|
||
|
||
||T1||/||T2|| : 3.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.860081 |
|
||
| 3 1 | 2 2 | 6 | | 0.406689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190499
|
||
|
||
Printed all double excitations greater than 0.060911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6675 %
|
||
|
||
Double Excitation Contribution : 8.3325 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.410596 |
|
||
| 3 1 | 2 2 | 6 | | 0.864673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4292 %
|
||
|
||
Double Excitation Contribution : 8.5708 %
|
||
|
||
||T1||/||T2|| : 3.2661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.954508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191237
|
||
|
||
Printed all double excitations greater than 0.058552
|
||
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= 0.448986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178224 4.849721
|
||
2 0.283521 7.714992
|
||
3 0.448986 12.217537
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.448094861999691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7246 %
|
||
|
||
Double Excitation Contribution : 9.2754 %
|
||
|
||
||T1||/||T2|| : 3.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.860081 |
|
||
| 3 1 | 2 2 | 6 | | 0.406689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190499
|
||
|
||
Printed all double excitations greater than 0.060911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6675 %
|
||
|
||
Double Excitation Contribution : 8.3325 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.410596 |
|
||
| 3 1 | 2 2 | 6 | | 0.864673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4292 %
|
||
|
||
Double Excitation Contribution : 8.5708 %
|
||
|
||
||T1||/||T2|| : 3.2661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.954508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191237
|
||
|
||
Printed all double excitations greater than 0.058552
|
||
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= 0.283521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178227 4.849810
|
||
2 0.283524 7.715070
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.613557491849757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7246 %
|
||
|
||
Double Excitation Contribution : 9.2754 %
|
||
|
||
||T1||/||T2|| : 3.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.860091 |
|
||
| 3 1 | 2 2 | 6 | | 0.406669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110272 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151556 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112073 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105189 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110995 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062247 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070842 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190499
|
||
|
||
Printed all double excitations greater than 0.060911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6675 %
|
||
|
||
Double Excitation Contribution : 8.3325 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.410575 |
|
||
| 3 1 | 2 2 | 6 | | 0.864683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079566 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063061 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107907 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131124 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121465 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083924 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057732
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178229 4.849856
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.718852173833717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7296 %
|
||
|
||
Double Excitation Contribution : 9.2704 %
|
||
|
||
||T1||/||T2|| : 3.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.860118 |
|
||
| 3 1 | 2 2 | 6 | | 0.406672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110214 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151498 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112040 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105180 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110996 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062223 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070818 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190504
|
||
|
||
Printed all double excitations greater than 0.060895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1575950232 4.2883787263
|
||
2 0.2690252296 7.3205488861
|
||
3 0.4099246286 11.1546165673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.739486083604119
|
||
@@ 3 2 -7.628055877174328
|
||
@@ 3 3 -7.487156478172419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.806302 |
|
||
| 3 1 | 2 2 | 6 | | 0.549397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.560524 |
|
||
| 3 1 | 2 2 | 6 | | 0.800194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
|
||
|
||
||T1||/||T2|| : 7.3326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.214269 |
|
||
| 3 1 | 3 2 | 7 | | 0.964819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027025
|
||
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= 0.409925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157595 4.288379
|
||
2 0.269025 7.320549
|
||
3 0.409925 11.154617
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.487156478517248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.806302 |
|
||
| 3 1 | 2 2 | 6 | | 0.549397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.560524 |
|
||
| 3 1 | 2 2 | 6 | | 0.800194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
|
||
|
||
||T1||/||T2|| : 7.3326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.214269 |
|
||
| 3 1 | 3 2 | 7 | | 0.964819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027025
|
||
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= 0.269025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157592 4.288289
|
||
2 0.269021 7.320421
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.628060561579516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.806310 |
|
||
| 3 1 | 2 2 | 6 | | 0.549386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.560508 |
|
||
| 3 1 | 2 2 | 6 | | 0.800205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035949 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052228 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037495 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041123 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041408 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042910 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061131 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041841 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039077 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157589 4.288224
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.739491769454288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.806310 |
|
||
| 3 1 | 2 2 | 6 | | 0.549386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4299939369 11.7007302251
|
||
2 0.5913200865 16.0906380647
|
||
3 0.6984547415 19.0059203236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.467087169916545
|
||
@@ 4 2 -7.305761020326358
|
||
@@ 4 3 -7.198626365345266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4303 %
|
||
|
||
Double Excitation Contribution : 11.5697 %
|
||
|
||
||T1||/||T2|| : 2.7646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081204 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081204 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107914 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071115 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071115 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104328 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146880 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113387 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101095 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.188075
|
||
|
||
Printed all double excitations greater than 0.068028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9539 %
|
||
|
||
Double Excitation Contribution : 98.0461 %
|
||
|
||
||T1||/||T2|| : 0.1412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.139777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455439 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463216 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203137 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463216 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369399 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.027957
|
||
|
||
Printed all double excitations greater than 0.198036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.647572 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.267838 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.647572 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.267838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.698455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429994 11.700736
|
||
2 0.591326 16.090786
|
||
3 0.698460 19.006074
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.198620717001211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4304 %
|
||
|
||
Double Excitation Contribution : 11.5696 %
|
||
|
||
||T1||/||T2|| : 2.7647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081202 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081202 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107913 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071115 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071115 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104328 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146880 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113387 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101095 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.188075
|
||
|
||
Printed all double excitations greater than 0.068028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9538 %
|
||
|
||
Double Excitation Contribution : 98.0462 %
|
||
|
||
||T1||/||T2|| : 0.1412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.139772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455440 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463217 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203137 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463217 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369399 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.027956
|
||
|
||
Printed all double excitations greater than 0.198037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.647572 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.267838 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.647572 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.267838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429999 11.700858
|
||
2 0.591445 16.094051
|
||
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= 0.591445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429999 11.700858
|
||
2 0.591445 16.094047
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.305635745097193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4329 %
|
||
|
||
Double Excitation Contribution : 11.5671 %
|
||
|
||
||T1||/||T2|| : 2.7650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081155 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081155 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107875 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071100 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071100 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104345 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146892 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113400 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101099 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.188078
|
||
|
||
Printed all double excitations greater than 0.068021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9514 %
|
||
|
||
Double Excitation Contribution : 98.0486 %
|
||
|
||
||T1||/||T2|| : 0.1411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.139685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455435 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463221 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203167 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463221 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369396 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.027938
|
||
|
||
Printed all double excitations greater than 0.198039
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.429999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430005 11.701025
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.467076330754018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4386 %
|
||
|
||
Double Excitation Contribution : 11.5614 %
|
||
|
||
||T1||/||T2|| : 2.7658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.940416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081125 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081125 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107849 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071090 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071090 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104294 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146849 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113356 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101096 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.188084
|
||
|
||
Printed all double excitations greater than 0.068004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.708123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4317349849 11.7481065515
|
||
2 0.5704475464 15.5226673580
|
||
3 0.7034190141 19.1410050520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.465346121902175
|
||
@@ 4 2 -7.326633560372860
|
||
@@ 4 3 -7.193662092769177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
|
||
|
||
||T1||/||T2|| : 7.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 99.9924 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.440096 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465792 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218638 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465792 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420565 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203235 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218638 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 99.7554 %
|
||
|
||
||T1||/||T2|| : 0.0492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.049133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.645792 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264553 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.645791 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.264552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.009827
|
||
|
||
|
||
Printed all double excitations greater than 0.199758
|
||
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= 0.703419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431735 11.748103
|
||
2 0.570453 15.522814
|
||
3 0.703425 19.141158
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.193656456889446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
|
||
|
||
||T1||/||T2|| : 7.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 99.9924 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.440096 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465792 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218638 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465792 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420565 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203235 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218638 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 99.7554 %
|
||
|
||
||T1||/||T2|| : 0.0492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.049132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.645792 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264553 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.645791 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.264552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.009826
|
||
|
||
|
||
Printed all double excitations greater than 0.199758
|
||
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= 0.570453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431731 11.747995
|
||
2 0.570600 15.526809
|
||
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= 0.570600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431731 11.747995
|
||
2 0.570600 15.526804
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.326481530560319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
|
||
|
||
||T1||/||T2|| : 7.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 99.9924 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.440074 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465783 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218668 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465783 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420550 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203263 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218668 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431727 11.747890
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.465354069824794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
|
||
|
||
||T1||/||T2|| : 7.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028256
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
Total MP2 energy: -7.8866999029
|
||
Total CC2 energy: -7.8867984393
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1450082 | 3.94587 | 31825.620 | 96.70 |
|
||
| ^1A1 | 2 | 0.2534513 | 6.89676 | 55626.140 | 96.95 |
|
||
| ^1A1 | 3 | 0.2824734 | 7.68649 | 61995.735 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1256704 | 3.41967 | 27581.472 | 99.51 |
|
||
| ^3A1 | 2 | 0.2236698 | 6.08636 | 49089.845 | 99.34 |
|
||
| ^3A1 | 3 | 0.2819503 | 7.67226 | 61880.935 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1871350 | 5.09220 | 41071.377 | 95.80 |
|
||
| ^1B1 | 2 | 0.2907529 | 7.91179 | 63812.893 | 96.37 |
|
||
| ^1B1 | 3 | 0.4594271 | 12.50165 | 100832.595 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1614390 | 4.39298 | 35431.761 | 99.50 |
|
||
| ^3B1 | 2 | 0.2744147 | 7.46720 | 60227.056 | 99.15 |
|
||
| ^3B1 | 3 | 0.4159498 | 11.31857 | 91290.420 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1871350 | 5.09220 | 41071.377 | 95.80 |
|
||
| ^1B2 | 2 | 0.2907529 | 7.91179 | 63812.893 | 96.37 |
|
||
| ^1B2 | 3 | 0.4594271 | 12.50165 | 100832.595 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1614390 | 4.39298 | 35431.761 | 99.50 |
|
||
| ^3B2 | 2 | 0.2744147 | 7.46720 | 60227.056 | 99.15 |
|
||
| ^3B2 | 3 | 0.4159498 | 11.31857 | 91290.420 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4433489 | 12.06414 | 97303.846 | 95.63 |
|
||
| ^1A2 | 2 | 0.7354061 | 20.01142 | 161402.985 | 0.18 |
|
||
| ^1A2 | 3 | 0.8722318 | 23.73463 | 191432.746 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4402163 | 11.97889 | 96616.305 | 99.43 |
|
||
| ^3A2 | 2 | 0.7348370 | 19.99593 | 161278.080 | 0.00 |
|
||
| ^3A2 | 3 | 0.8722339 | 23.73469 | 191433.207 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7417902414
|
||
2 ^1A1 -7.6333470940
|
||
3 ^1A1 -7.6043250829
|
||
1 ^3A1 -7.7611280029
|
||
2 ^3A1 -7.6631286469
|
||
3 ^3A1 -7.6048481510
|
||
1 ^1B1 -7.6996634730
|
||
2 ^1B1 -7.5960455008
|
||
3 ^1B1 -7.4273713299
|
||
1 ^3B1 -7.7253594566
|
||
2 ^3B1 -7.6123837770
|
||
3 ^3B1 -7.4708486760
|
||
1 ^1B2 -7.6996634730
|
||
2 ^1B2 -7.5960455008
|
||
3 ^1B2 -7.4273713299
|
||
1 ^3B2 -7.7253594566
|
||
2 ^3B2 -7.6123837770
|
||
3 ^3B2 -7.4708486760
|
||
1 ^1A2 -7.4434494927
|
||
2 ^1A2 -7.1513923236
|
||
3 ^1A2 -7.0145666621
|
||
1 ^3A2 -7.4465821590
|
||
2 ^3A2 -7.1519614300
|
||
3 ^3A2 -7.0145645597
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
Total RSTAR energy: -7.8867984393
|
||
Total CCSD energy: -7.8970268909
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1368931 | 3.72505 | 30044.559 | 91.80 |
|
||
| ^1A1 | 2 | 0.2439187 | 6.63737 | 53533.973 | 92.41 |
|
||
| ^1A1 | 3 | 0.2765579 | 7.52552 | 60697.448 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1238286 | 3.36955 | 27177.233 | 98.81 |
|
||
| ^3A1 | 2 | 0.2198811 | 5.98327 | 48258.314 | 98.40 |
|
||
| ^3A1 | 3 | 0.2756419 | 7.50060 | 60496.406 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1782920 | 4.85157 | 39130.574 | 90.82 |
|
||
| ^1B1 | 2 | 0.2835852 | 7.71675 | 62239.764 | 91.75 |
|
||
| ^1B1 | 3 | 0.4489994 | 12.21789 | 98543.975 | 91.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1575917 | 4.28829 | 34587.388 | 98.45 |
|
||
| ^3B1 | 2 | 0.2690259 | 7.32057 | 59044.351 | 98.03 |
|
||
| ^3B1 | 3 | 0.4099373 | 11.15496 | 89970.843 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1782920 | 4.85157 | 39130.574 | 90.82 |
|
||
| ^1B2 | 2 | 0.2835852 | 7.71675 | 62239.764 | 91.75 |
|
||
| ^1B2 | 3 | 0.4489994 | 12.21789 | 98543.975 | 91.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1575917 | 4.28829 | 34587.388 | 98.45 |
|
||
| ^3B2 | 2 | 0.2690259 | 7.32057 | 59044.351 | 98.03 |
|
||
| ^3B2 | 3 | 0.4099373 | 11.15496 | 89970.843 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4301482 | 11.70493 | 94406.619 | 88.62 |
|
||
| ^1A2 | 2 | 0.5958923 | 16.21506 | 130783.251 | 1.87 |
|
||
| ^1A2 | 3 | 0.7031642 | 19.13407 | 154326.712 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4317382 | 11.74819 | 94755.585 | 98.03 |
|
||
| ^3A2 | 2 | 0.5750018 | 15.64660 | 126198.317 | 0.00 |
|
||
| ^3A2 | 3 | 0.7081231 | 19.26901 | 155415.058 | 0.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7601338051
|
||
2 ^1A1 -7.6531081616
|
||
3 ^1A1 -7.6204689662
|
||
1 ^3A1 -7.7731983057
|
||
2 ^3A1 -7.6771458327
|
||
3 ^3A1 -7.6213849788
|
||
1 ^1B1 -7.7187348775
|
||
2 ^1B1 -7.6134416571
|
||
3 ^1B1 -7.4480275010
|
||
1 ^3B1 -7.7394351521
|
||
2 ^3B1 -7.6280010282
|
||
3 ^3B1 -7.4870895654
|
||
1 ^1B2 -7.7187348775
|
||
2 ^1B2 -7.6134416571
|
||
3 ^1B2 -7.4480275010
|
||
1 ^3B2 -7.7394351521
|
||
2 ^3B2 -7.6280010282
|
||
3 ^3B2 -7.4870895654
|
||
1 ^1A2 -7.4668786796
|
||
2 ^1A2 -7.3011345488
|
||
3 ^1A2 -7.1938626460
|
||
1 ^3A2 -7.4652886738
|
||
2 ^3A2 -7.3220250428
|
||
3 ^3A2 -7.1889037773
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
Total RSTAR energy: -7.8970268909
|
||
Total CC3 energy: -7.8970811068
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1367598 | 3.72142 | 30015.300 | 91.70 |
|
||
| ^1A1 | 2 | 0.2439031 | 6.63694 | 53530.543 | 92.35 |
|
||
| ^1A1 | 3 | 0.2765440 | 7.52515 | 60694.397 | 92.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1238928 | 3.37130 | 27191.332 | 98.79 |
|
||
| ^3A1 | 2 | 0.2199454 | 5.98502 | 48272.442 | 98.38 |
|
||
| ^3A1 | 3 | 0.2756335 | 7.50037 | 60494.552 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1782289 | 4.84986 | 39116.729 | 90.73 |
|
||
| ^1B1 | 2 | 0.2835236 | 7.71507 | 62226.240 | 91.67 |
|
||
| ^1B1 | 3 | 0.4489862 | 12.21754 | 98541.090 | 91.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1575893 | 4.28822 | 34586.861 | 98.43 |
|
||
| ^3B1 | 2 | 0.2690205 | 7.32042 | 59043.184 | 98.00 |
|
||
| ^3B1 | 3 | 0.4099246 | 11.15462 | 89968.056 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1782289 | 4.84986 | 39116.729 | 90.73 |
|
||
| ^1B2 | 2 | 0.2835236 | 7.71507 | 62226.240 | 91.67 |
|
||
| ^1B2 | 3 | 0.4489862 | 12.21754 | 98541.090 | 91.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1575893 | 4.28822 | 34586.861 | 98.43 |
|
||
| ^3B2 | 2 | 0.2690205 | 7.32042 | 59043.184 | 98.00 |
|
||
| ^3B2 | 3 | 0.4099246 | 11.15462 | 89968.056 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4300048 | 11.70103 | 94375.139 | 88.44 |
|
||
| ^1A2 | 2 | 0.5914454 | 16.09405 | 129807.252 | 1.95 |
|
||
| ^1A2 | 3 | 0.6984604 | 19.00607 | 153294.335 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4317270 | 11.74789 | 94753.131 | 98.00 |
|
||
| ^3A2 | 2 | 0.5705996 | 15.52680 | 125232.131 | 0.00 |
|
||
| ^3A2 | 3 | 0.7034246 | 19.14116 | 154383.864 | 0.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7603213365
|
||
2 ^1A1 -7.6531780026
|
||
3 ^1A1 -7.6205370821
|
||
1 ^3A1 -7.7731882791
|
||
2 ^3A1 -7.6771356756
|
||
3 ^3A1 -7.6214476457
|
||
1 ^1B1 -7.7188521738
|
||
2 ^1B1 -7.6135574918
|
||
3 ^1B1 -7.4480948620
|
||
1 ^3B1 -7.7394917695
|
||
2 ^3B1 -7.6280605616
|
||
3 ^3B1 -7.4871564785
|
||
1 ^1B2 -7.7188521738
|
||
2 ^1B2 -7.6135574918
|
||
3 ^1B2 -7.4480948620
|
||
1 ^3B2 -7.7394917695
|
||
2 ^3B2 -7.6280605616
|
||
3 ^3B2 -7.4871564785
|
||
1 ^1A2 -7.4670763308
|
||
2 ^1A2 -7.3056357451
|
||
3 ^1A2 -7.1986207170
|
||
1 ^3A2 -7.4653540698
|
||
2 ^3A2 -7.3264815306
|
||
3 ^3A2 -7.1936564569
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 199.298 31.572
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:05 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 19 seconds
|
||
Total wall time used in DALTON: 31.64 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:05 2019
|
||
Host name : nazare063.cluster
|