8478 lines
358 KiB
Plaintext
8478 lines
358 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
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)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
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)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Wed Oct 9 17:25:57 2019
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Host name : nazare063.cluster
|
||
|
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* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
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||
1 0
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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-pVTZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 2.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
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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-pVTZ"
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||
|
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Atomic type no. 2
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--------------------
|
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Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
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Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
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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||
----------------------------
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||
3 : 0.00000000 0.00000000 -0.28888916 Isotope 1
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||
1 : 0.00000000 0.00000000 2.01111084 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2888891589
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.305423 0.000000 1.000000 0.000000
|
||
IC 1.305423 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 387138.14 MHz ( 12.913538 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.304347826087 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.14444336 2.90888470 9.70299492
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.29 seconds
|
||
Total CPU time used in HERMIT: 0.31 seconds
|
||
Total wall time used in HERMIT: 0.08 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.498994 -0.574880 -0.164311 -0.065815
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:57 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 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** 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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 -7.92320822541 6.94D-01 -7.92D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.942510
|
||
@ MULPOP Li 0.61; H -0.61;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.95401583286 1.42D-01 -3.08D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.967531
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.95660086236 2.76D-02 -2.59D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.971146
|
||
@ MULPOP Li 0.23; H -0.23;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.95680378080 6.07D-03 -2.03D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.971551
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.95682231568 1.42D-03 -1.85D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.971595
|
||
@ MULPOP Li 0.20; H -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.95682354662 2.75D-04 -1.23D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.971624
|
||
@ MULPOP Li 0.20; H -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.95682358861 2.42D-05 -4.20D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.971633
|
||
@ MULPOP Li 0.20; H -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.95682358882 2.40D-06 -2.09D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.971633
|
||
@ MULPOP Li 0.20; H -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.95682358882 3.74D-07 -2.04D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.956823588817 3.74D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.42027849 -0.31886058 0.00485939 0.06821540 0.10743044
|
||
0.20370088 0.23385896 0.26826831 0.38825483 0.48254219
|
||
0.62390160 0.73266737 0.78540563 0.82025885 0.98777326
|
||
1.30232339 1.33350453 1.83649998 2.89656190 3.75344457
|
||
4.04795595 4.70144362
|
||
|
||
2 B1 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192
|
||
0.73941522 0.76441511 0.95576537 1.51525643 3.74757484
|
||
4.56469782
|
||
|
||
3 B2 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192
|
||
0.73941522 0.76441511 0.95576537 1.51525643 3.74757484
|
||
4.56469782
|
||
|
||
4 A2 0.23385896 0.73266737 0.78540563 3.75344457
|
||
|
||
E(LUMO) : 0.00485939 au (symmetry 1)
|
||
- E(HOMO) : -0.31886058 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32371997 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.190 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.956823588817
|
||
@ Nuclear repulsion: 1.304347826087
|
||
@ Electronic energy: -9.261171414904
|
||
|
||
@ Final gradient norm: 0.000000374388
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:57 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 0.9908 -0.0123 -0.0263 0.0099 -0.0528 -0.0902 0.0000
|
||
2 Li :s -0.0320 0.8791 0.1455 0.0090 -0.9023 -0.7343 0.0000
|
||
3 Li :s -0.0243 -0.1526 -0.3567 1.0206 -1.0812 -0.2293 -0.0000
|
||
4 Li :s 0.0149 -0.3686 1.1131 -0.9107 2.8773 1.0307 -0.0000
|
||
5 Li :pz -0.1420 0.9497 -0.3465 0.2564 0.6815 0.3059 0.0000
|
||
6 Li :pz 0.0699 -0.4085 0.1230 1.3129 0.4095 -0.9205 -0.0000
|
||
7 Li :pz 0.0553 -0.3577 -0.4036 -1.5145 -0.6632 0.3166 -0.0000
|
||
8 Li :dxx 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 0.1235
|
||
9 Li :dyy 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 -0.1235
|
||
10 Li :dzz -0.0050 0.0212 0.0207 -0.0485 0.1095 -0.0547 -0.0000
|
||
11 Li :dxx 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 -0.5831
|
||
12 Li :dyy 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 0.5831
|
||
13 Li :dzz 0.0036 -0.0111 -0.0180 0.2776 -0.4054 0.5633 -0.0000
|
||
14 Li :fxxz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 0.0235
|
||
15 Li :fyyz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 -0.0235
|
||
16 Li :fzzz 0.0002 0.0006 0.0007 -0.0085 -0.0097 0.0712 -0.0000
|
||
17 H :s 0.0118 0.8011 -0.1136 0.1008 0.0242 0.2866 -0.0000
|
||
18 H :s 0.0327 -0.1567 0.0027 0.1816 -0.1468 -0.0674 -0.0000
|
||
19 H :s 0.0066 -0.0490 -0.1002 -1.0410 -0.0678 -0.4801 0.0000
|
||
21 H :pz -0.0087 -0.0095 0.0042 -0.0174 0.0615 -0.0967 0.0000
|
||
24 H :dzz -0.0005 0.0047 0.0001 -0.0063 0.0008 0.0165 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0167 0.1166 0.0805 0.1549 0.0000
|
||
2 Li :s -0.0490 -0.5644 0.0137 0.4856 0.0000
|
||
3 Li :s 4.8469 1.0538 -6.6345 2.0939 0.0000
|
||
4 Li :s -0.4736 -1.8106 -0.3082 -0.5992 -0.0000
|
||
5 Li :pz -0.6854 0.4754 -4.0998 0.9648 0.0000
|
||
6 Li :pz 4.8408 -0.2425 -0.6337 1.0866 0.0000
|
||
7 Li :pz -0.7744 -0.0868 1.7200 -0.6459 -0.0000
|
||
8 Li :dxx 0.0707 -0.1214 -0.1562 -0.4686 0.6058
|
||
9 Li :dyy 0.0707 -0.1214 -0.1562 -0.4686 -0.6058
|
||
10 Li :dzz -0.1405 -0.4490 0.0635 0.4105 -0.0000
|
||
11 Li :dxx -0.3172 0.6462 0.5823 0.2342 -0.3895
|
||
12 Li :dyy -0.3172 0.6462 0.5823 0.2342 0.3895
|
||
13 Li :dzz 1.3567 1.0706 -1.1872 -0.0228 0.0000
|
||
14 Li :fxxz 0.0103 0.1235 -0.3231 -0.0326 -0.2802
|
||
15 Li :fyyz 0.0103 0.1235 -0.3231 -0.0326 0.2802
|
||
16 Li :fzzz 0.0345 0.0710 -0.2731 -0.1095 0.0000
|
||
17 H :s -0.6329 -0.3361 0.3429 0.0436 -0.0000
|
||
18 H :s 0.9548 0.7204 -1.2117 0.9468 0.0000
|
||
19 H :s -6.4700 -1.1812 9.6355 -3.0827 -0.0000
|
||
20 H :pz 0.0023 0.0177 0.0314 -0.0262 -0.0000
|
||
21 H :pz -0.0130 -0.1639 0.0399 0.2794 0.0000
|
||
22 H :dxx -0.0307 -0.0153 0.0407 -0.0459 0.0040
|
||
23 H :dyy -0.0307 -0.0153 0.0407 -0.0459 -0.0040
|
||
24 H :dzz -0.0311 -0.0136 0.0332 -0.0552 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000
|
||
2 Li :px -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 -0.0000
|
||
3 Li :px 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000
|
||
4 Li :dxz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000
|
||
5 Li :dxz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 0.0000
|
||
6 Li :fxxx 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041
|
||
7 Li :fxyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124
|
||
8 Li :fxzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000
|
||
9 H :px 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000
|
||
10 H :px -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000
|
||
11 H :dxz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.6638 -3.7553 1.7260
|
||
2 Li :px 1.4822 2.1462 -0.8208
|
||
3 Li :px 2.5950 1.3982 -0.6836
|
||
4 Li :dxz 0.1162 -1.4344 0.3134
|
||
5 Li :dxz -0.0098 0.2084 -0.1986
|
||
6 Li :fxxx 0.4262 0.1106 -0.0638
|
||
7 Li :fxyy 0.4262 0.1106 -0.0638
|
||
8 Li :fxzz 0.4696 -0.6103 -0.0398
|
||
9 H :px 0.0126 -0.1431 -0.3838
|
||
10 H :px -0.1625 2.2627 0.0177
|
||
11 H :dxz -0.0020 -0.0121 0.9896
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000
|
||
2 Li :py -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 0.0000
|
||
3 Li :py 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000
|
||
4 Li :dyz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000
|
||
5 Li :dyz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 -0.0000
|
||
6 Li :fxxy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124
|
||
7 Li :fyyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041
|
||
8 Li :fyzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000
|
||
9 H :py 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000
|
||
10 H :py -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000
|
||
11 H :dyz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.6638 -3.7553 1.7260
|
||
2 Li :py 1.4822 2.1462 -0.8208
|
||
3 Li :py 2.5950 1.3982 -0.6836
|
||
4 Li :dyz 0.1162 -1.4344 0.3134
|
||
5 Li :dyz -0.0098 0.2084 -0.1986
|
||
6 Li :fxxy 0.4262 0.1106 -0.0638
|
||
7 Li :fyyy 0.4262 0.1106 -0.0638
|
||
8 Li :fyzz 0.4696 -0.6103 -0.0398
|
||
9 H :py 0.0126 -0.1431 -0.3838
|
||
10 H :py -0.1625 2.2627 0.0177
|
||
11 H :dyz -0.0020 -0.0121 0.9896
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2469 -1.2116 -0.8086 -0.1853
|
||
2 Li :dxy 1.1663 0.7789 0.4625 0.0669
|
||
3 Li :fxyz -0.0470 0.5603 -0.8327 -0.2070
|
||
4 H :dxy 0.0045 -0.0080 0.0216 1.0361
|
||
|
||
Total CPU time used in SIRIUS : 0.25 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:57 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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4203
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9852323894067405
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9852301727661734
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9852948393842800
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9852973581103512
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9852962566418153
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9852966569181936
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9852966873246549
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9852966811715209
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.985296681172
|
||
Final 2-norm of the CC vector function: 1.38648368D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9568235888
|
||
|
||
Total MP2 energy: -7.9852323894
|
||
|
||
Total CC2 energy: -7.9852966812
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1558053218 4.2396784725
|
||
2 0.2498859567 6.7997427766
|
||
3 0.2722960933 7.4095536147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.829491359406381
|
||
@@ 1 2 -7.735410724465433
|
||
@@ 1 3 -7.713000587832226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3204 %
|
||
|
||
Double Excitation Contribution : 3.6796 %
|
||
|
||
||T1||/||T2|| : 5.1163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.894188 |
|
||
| 1 1 | 2 1 | 2 | | -0.201593 |
|
||
| 1 1 | 3 1 | 3 | | -0.323498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076285 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097015 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073555 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.063208 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.062552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
Printed all double excitations greater than 0.038365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3451 %
|
||
|
||
Double Excitation Contribution : 3.6549 %
|
||
|
||
||T1||/||T2|| : 5.1342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.899280 |
|
||
| 1 1 | 3 1 | 3 | | -0.363894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054901 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092991 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.052697 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056600 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.082809 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
Printed all double excitations greater than 0.038236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9706 %
|
||
|
||
Double Excitation Contribution : 4.0294 %
|
||
|
||
||T1||/||T2|| : 4.8803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.388464 |
|
||
| 1 1 | 2 1 | 2 | | 0.298279 |
|
||
| 1 1 | 3 1 | 3 | | 0.828040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043281 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.081807 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080882 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.067707 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.067167 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.062254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195929
|
||
|
||
Printed all double excitations greater than 0.040147
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1375022961 3.7416278101
|
||
2 0.2259733596 6.1490479081
|
||
3 0.2712856717 7.3820586429
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.847794385026709
|
||
@@ 1 2 -7.759323321615762
|
||
@@ 1 3 -7.714011009485378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4948 %
|
||
|
||
||T1||/||T2|| : 14.1816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.847194 |
|
||
| 1 1 | 2 1 | 2 | | -0.358624 |
|
||
| 1 1 | 3 1 | 3 | | -0.258914 |
|
||
| 1 1 | 4 1 | 4 | | -0.215363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026501 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028798 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027288 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014211 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6847 %
|
||
|
||
||T1||/||T2|| : 12.0440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.290465 |
|
||
| 1 1 | 2 1 | 2 | | 0.793647 |
|
||
| 1 1 | 3 1 | 3 | | -0.402111 |
|
||
| 1 1 | 6 1 | 6 | | -0.274008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045247 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017550 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017025 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021748 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.027154 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.016549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0133 %
|
||
|
||
||T1||/||T2|| : 9.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.417227 |
|
||
| 1 1 | 2 1 | 2 | | 0.244333 |
|
||
| 1 1 | 3 1 | 3 | | 0.834581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040896 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030161 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024601 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024571 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041015 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032767 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031106 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1921575063 5.2288717335
|
||
2 0.2778116327 7.5596390759
|
||
3 0.3560640820 9.6889965395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.793139174843589
|
||
@@ 2 2 -7.707485048454245
|
||
@@ 2 3 -7.629232599139459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6297 %
|
||
|
||
Double Excitation Contribution : 4.3703 %
|
||
|
||
||T1||/||T2|| : 4.6778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.819117 |
|
||
| 2 1 | 2 1 | 2 | | -0.507850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076533 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086170 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072283 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.066541 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061217 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047743 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043737 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195581
|
||
|
||
Printed all double excitations greater than 0.041811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7530 %
|
||
|
||
Double Excitation Contribution : 4.2470 %
|
||
|
||
||T1||/||T2|| : 4.7482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.526747 |
|
||
| 2 1 | 2 1 | 2 | | 0.796927 |
|
||
| 2 1 | 4 1 | 4 | | 0.197590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050880 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070157 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054111 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.066315 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073263 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.069671 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.059900 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.063533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.195707
|
||
|
||
Printed all double excitations greater than 0.041217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2173 %
|
||
|
||
Double Excitation Contribution : 3.7827 %
|
||
|
||
||T1||/||T2|| : 5.0434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060557 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083791 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065391 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087878 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042800 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.066510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196181
|
||
|
||
Printed all double excitations greater than 0.038899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1711766210 4.6579528011
|
||
2 0.2680641422 7.2943963654
|
||
3 0.3360905363 9.1454887123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.814120060195356
|
||
@@ 2 2 -7.717232539004701
|
||
@@ 2 3 -7.649206144883659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5358 %
|
||
|
||
||T1||/||T2|| : 13.6249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.724962 |
|
||
| 2 1 | 2 1 | 2 | | -0.595331 |
|
||
| 2 1 | 3 1 | 3 | | 0.276687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023117 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029899 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023068 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026038 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.024079 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016034 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.014671 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9854 %
|
||
|
||
||T1||/||T2|| : 10.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.673253 |
|
||
| 2 1 | 2 1 | 2 | | 0.661718 |
|
||
| 2 1 | 3 1 | 3 | | -0.213827 |
|
||
| 2 1 | 4 1 | 4 | | 0.214356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032310 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030126 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034288 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027158 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024677 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030378 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021180 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023200 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.020503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7337 %
|
||
|
||
||T1||/||T2|| : 11.6318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.354562 |
|
||
| 2 1 | 3 1 | 3 | | 0.917425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020820 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018441 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019189 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032404 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035390 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.026546 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1921575063 5.2288717335
|
||
2 0.2778116327 7.5596390759
|
||
3 0.3560640820 9.6889965395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.793139174843592
|
||
@@ 3 2 -7.707485048454246
|
||
@@ 3 3 -7.629232599139460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6297 %
|
||
|
||
Double Excitation Contribution : 4.3703 %
|
||
|
||
||T1||/||T2|| : 4.6778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.819117 |
|
||
| 3 1 | 2 1 | 2 | | -0.507850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076533 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086170 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072283 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.066541 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061217 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047743 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043737 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195581
|
||
|
||
Printed all double excitations greater than 0.041811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7530 %
|
||
|
||
Double Excitation Contribution : 4.2470 %
|
||
|
||
||T1||/||T2|| : 4.7482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.526747 |
|
||
| 3 1 | 2 1 | 2 | | 0.796927 |
|
||
| 3 1 | 4 1 | 4 | | 0.197590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050880 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070157 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054111 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.066315 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073263 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.069671 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.059900 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.063533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.195707
|
||
|
||
Printed all double excitations greater than 0.041217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2173 %
|
||
|
||
Double Excitation Contribution : 3.7827 %
|
||
|
||
||T1||/||T2|| : 5.0434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060557 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083791 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065391 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087878 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042800 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.066510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196181
|
||
|
||
Printed all double excitations greater than 0.038899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1711766210 4.6579528011
|
||
2 0.2680641422 7.2943963654
|
||
3 0.3360905363 9.1454887123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.814120060195355
|
||
@@ 3 2 -7.717232539004701
|
||
@@ 3 3 -7.649206144883659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5358 %
|
||
|
||
||T1||/||T2|| : 13.6249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.724962 |
|
||
| 3 1 | 2 1 | 2 | | -0.595331 |
|
||
| 3 1 | 3 1 | 3 | | 0.276687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023117 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029899 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023068 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026038 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.024079 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016034 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.014671 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9854 %
|
||
|
||
||T1||/||T2|| : 10.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.673253 |
|
||
| 3 1 | 2 1 | 2 | | 0.661718 |
|
||
| 3 1 | 3 1 | 3 | | -0.213827 |
|
||
| 3 1 | 4 1 | 4 | | 0.214356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032310 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030126 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034288 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027158 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024677 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030378 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021180 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023200 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.020503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7337 %
|
||
|
||
||T1||/||T2|| : 11.6318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.354562 |
|
||
| 3 1 | 3 1 | 3 | | 0.917425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020820 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018441 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019189 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032404 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035390 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.026546 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3508665762 9.5475652109
|
||
2 0.7109050388 19.3447101485
|
||
3 0.7885095290 21.4564357457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.634430104991380
|
||
@@ 4 2 -7.274391642339623
|
||
@@ 4 3 -7.196787152212561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6473 %
|
||
|
||
Double Excitation Contribution : 4.3527 %
|
||
|
||
||T1||/||T2|| : 4.6877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.081176 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091940 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.085352 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074144 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.069603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0563 %
|
||
|
||
Double Excitation Contribution : 99.9437 %
|
||
|
||
||T1||/||T2|| : 0.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.023083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.004747
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.1751 %
|
||
|
||
Double Excitation Contribution : 25.8249 %
|
||
|
||
||T1||/||T2|| : 1.6948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.611385 |
|
||
| 4 1 | 3 1 | 3 | | 0.600813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.313815 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.313795 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.116787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.172250
|
||
|
||
Printed all double excitations greater than 0.101636
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.215
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3513484137 9.5606766766
|
||
2 0.7107046058 19.3392560878
|
||
3 0.7897680496 21.4906818337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.633948267477446
|
||
@@ 4 2 -7.274592075388226
|
||
@@ 4 3 -7.195528631597587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7724 %
|
||
|
||
||T1||/||T2|| : 11.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.991597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034294 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041628 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034572 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.035968 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.034806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199226
|
||
|
||
|
||
Printed all double excitations greater than 0.017577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3393 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 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0426 %
|
||
|
||
||T1||/||T2|| : 6.9250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.574706 |
|
||
| 4 1 | 3 1 | 3 | | 0.802093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082017 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.082012 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.029005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.197947
|
||
|
||
|
||
Printed all double excitations greater than 0.028584
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9852966811715209
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9907724169142815
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9934077401270081
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9934741200370727
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9935099216540104
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9935078129025365
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9935082860723687
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9935102064886072
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9935105545371234
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9935104525054248
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9935104090945073
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9935104011466764
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.993510401147
|
||
Final 2-norm of the CC vector function: 7.58871356D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9568235888
|
||
|
||
Total RSTAR energy: -7.9852966812
|
||
|
||
Total CCSD energy: -7.9935104011
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1473715829 4.0101847632
|
||
2 0.2419920162 6.5849377288
|
||
3 0.2666852518 7.2568748508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.846138818271719
|
||
@@ 1 2 -7.751518384936507
|
||
@@ 1 3 -7.726825149313250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5171 %
|
||
|
||
Double Excitation Contribution : 8.4829 %
|
||
|
||
||T1||/||T2|| : 3.2846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866786 |
|
||
| 1 1 | 2 1 | 2 | | -0.207633 |
|
||
| 1 1 | 3 1 | 3 | | -0.318265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.191329
|
||
|
||
Printed all double excitations greater than 0.058251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9780 %
|
||
|
||
Double Excitation Contribution : 8.0220 %
|
||
|
||
||T1||/||T2|| : 3.3861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.869129 |
|
||
| 1 1 | 3 1 | 3 | | -0.372248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.191810
|
||
|
||
Printed all double excitations greater than 0.056646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2161 %
|
||
|
||
Double Excitation Contribution : 7.7839 %
|
||
|
||
||T1||/||T2|| : 3.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.394437 |
|
||
| 1 1 | 2 1 | 2 | | 0.302072 |
|
||
| 1 1 | 3 1 | 3 | | 0.800449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192058
|
||
|
||
Printed all double excitations greater than 0.055799
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1347580734 3.6669537119
|
||
2 0.2224017858 6.0518604411
|
||
3 0.2656008374 7.2273664329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.858752327702978
|
||
@@ 1 2 -7.771108615393628
|
||
@@ 1 3 -7.727909563748114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 9.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854506 |
|
||
| 1 1 | 2 1 | 2 | | -0.335233 |
|
||
| 1 1 | 3 1 | 3 | | -0.273963 |
|
||
| 1 1 | 4 1 | 4 | | -0.202549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
|
||
|
||
||T1||/||T2|| : 7.9774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236728 |
|
||
| 1 1 | 2 1 | 2 | | 0.808796 |
|
||
| 1 1 | 3 1 | 3 | | -0.403629 |
|
||
| 1 1 | 6 1 | 6 | | -0.268982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0823 %
|
||
|
||
||T1||/||T2|| : 6.8574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.421790 |
|
||
| 1 1 | 2 1 | 2 | | 0.262600 |
|
||
| 1 1 | 3 1 | 3 | | 0.821903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1838543200 5.0029305398
|
||
2 0.2714557832 7.3866876137
|
||
3 0.3467676476 9.4360276902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.809656081159435
|
||
@@ 2 2 -7.722054617908767
|
||
@@ 2 3 -7.646742753555597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.788499 |
|
||
| 2 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.535583 |
|
||
| 2 1 | 2 1 | 2 | | 0.765293 |
|
||
| 2 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.938217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1663377326 4.5262799504
|
||
2 0.2631419589 7.1604569443
|
||
3 0.3295748124 8.9681868448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.827172668546256
|
||
@@ 2 2 -7.730368442285680
|
||
@@ 2 3 -7.663935588794291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.727706 |
|
||
| 2 1 | 2 1 | 2 | | -0.590782 |
|
||
| 2 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.660470 |
|
||
| 2 1 | 2 1 | 2 | | 0.669867 |
|
||
| 2 1 | 3 1 | 3 | | -0.202962 |
|
||
| 2 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
|
||
|
||
||T1||/||T2|| : 7.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.329383 |
|
||
| 2 1 | 3 1 | 3 | | 0.920690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1838543200 5.0029305398
|
||
2 0.2714557832 7.3866876137
|
||
3 0.3467676476 9.4360276902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.809656081159433
|
||
@@ 3 2 -7.722054617908768
|
||
@@ 3 3 -7.646742753555595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.788499 |
|
||
| 3 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.535583 |
|
||
| 3 1 | 2 1 | 2 | | 0.765293 |
|
||
| 3 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.938217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1663377326 4.5262799504
|
||
2 0.2631419589 7.1604569443
|
||
3 0.3295748124 8.9681868448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.827172668546257
|
||
@@ 3 2 -7.730368442285680
|
||
@@ 3 3 -7.663935588794293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.727706 |
|
||
| 3 1 | 2 1 | 2 | | -0.590782 |
|
||
| 3 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.660470 |
|
||
| 3 1 | 2 1 | 2 | | 0.669867 |
|
||
| 3 1 | 3 1 | 3 | | -0.202962 |
|
||
| 3 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
|
||
|
||
||T1||/||T2|| : 7.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.329383 |
|
||
| 3 1 | 3 1 | 3 | | 0.920690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3429912214 9.3332659063
|
||
2 0.5936435501 16.1538627256
|
||
3 0.7177186916 19.5301190731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.650519179742641
|
||
@@ 4 2 -7.399866851043942
|
||
@@ 4 3 -7.275791709499892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2044 %
|
||
|
||
Double Excitation Contribution : 8.7956 %
|
||
|
||
||T1||/||T2|| : 3.2201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.191002
|
||
|
||
Printed all double excitations greater than 0.059315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3849 %
|
||
|
||
Double Excitation Contribution : 97.6151 %
|
||
|
||
||T1||/||T2|| : 0.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.047785 |
|
||
| 4 1 | 2 1 | 2 | | -0.034864 |
|
||
| 4 1 | 3 1 | 3 | | -0.142521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8806
|
||
|
||
Printed all single excitations greater than 0.030886
|
||
|
||
Printed all double excitations greater than 0.197601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3283 %
|
||
|
||
Double Excitation Contribution : 92.6717 %
|
||
|
||
||T1||/||T2|| : 0.2812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.105567 |
|
||
| 4 1 | 3 1 | 3 | | 0.245883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8858
|
||
|
||
Printed all single excitations greater than 0.054142
|
||
|
||
Printed all double excitations greater than 0.192532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3429012886 9.3308187109
|
||
2 0.5856513450 15.9363837612
|
||
3 0.7027628570 19.1231501107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.650609112521238
|
||
@@ 4 2 -7.407859056170667
|
||
@@ 4 3 -7.290747544131388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
|
||
|
||
||T1||/||T2|| : 6.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.197920
|
||
|
||
|
||
Printed all double excitations greater than 0.028771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9364 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 1 1 | 1 1 | (-) 1 | -0.328503 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8948
|
||
|
||
|
||
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 : 19.1232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.1754 %
|
||
|
||
||T1||/||T2|| : 0.0912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.018993 |
|
||
| 4 1 | 2 1 | 2 | | -0.064874 |
|
||
| 4 1 | 3 1 | 3 | | -0.060608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.018162
|
||
|
||
|
||
Printed all double excitations greater than 0.199174
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9935104011466764
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9935104086251529
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.993510408625
|
||
Final 2-norm of the CC vector function: 2.28398786D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9568235888
|
||
|
||
Total RSTAR energy: -7.9935104011
|
||
|
||
Total CC3 energy: -7.9935104086
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.266685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1473715919 4.0101850092
|
||
2 0.2419920152 6.5849377017
|
||
3 0.2666852547 7.2568749276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.846138816710025
|
||
@@ 1 2 -7.751518393414030
|
||
@@ 1 3 -7.726825153966549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5171 %
|
||
|
||
Double Excitation Contribution : 8.4829 %
|
||
|
||
||T1||/||T2|| : 3.2846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866786 |
|
||
| 1 1 | 2 1 | 2 | | -0.207633 |
|
||
| 1 1 | 3 1 | 3 | | -0.318265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.191329
|
||
|
||
Printed all double excitations greater than 0.058251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9780 %
|
||
|
||
Double Excitation Contribution : 8.0220 %
|
||
|
||
||T1||/||T2|| : 3.3861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.869129 |
|
||
| 1 1 | 3 1 | 3 | | -0.372248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.191810
|
||
|
||
Printed all double excitations greater than 0.056646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2161 %
|
||
|
||
Double Excitation Contribution : 7.7839 %
|
||
|
||
||T1||/||T2|| : 3.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.394437 |
|
||
| 1 1 | 2 1 | 2 | | 0.302072 |
|
||
| 1 1 | 3 1 | 3 | | 0.800449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192058
|
||
|
||
Printed all double excitations greater than 0.055799
|
||
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= 0.266685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147372 4.010185
|
||
2 0.241992 6.584938
|
||
3 0.266685 7.256875
|
||
|
||
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 -7.726825153966548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5171 %
|
||
|
||
Double Excitation Contribution : 8.4829 %
|
||
|
||
||T1||/||T2|| : 3.2846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866786 |
|
||
| 1 1 | 2 1 | 2 | | -0.207633 |
|
||
| 1 1 | 3 1 | 3 | | -0.318265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.191329
|
||
|
||
Printed all double excitations greater than 0.058251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9780 %
|
||
|
||
Double Excitation Contribution : 8.0220 %
|
||
|
||
||T1||/||T2|| : 3.3861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.869129 |
|
||
| 1 1 | 3 1 | 3 | | -0.372248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.191810
|
||
|
||
Printed all double excitations greater than 0.056646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2161 %
|
||
|
||
Double Excitation Contribution : 7.7839 %
|
||
|
||
||T1||/||T2|| : 3.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.394437 |
|
||
| 1 1 | 2 1 | 2 | | 0.302072 |
|
||
| 1 1 | 3 1 | 3 | | 0.800449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192058
|
||
|
||
Printed all double excitations greater than 0.055799
|
||
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= 0.241992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147372 4.010185
|
||
2 0.241992 6.584938
|
||
|
||
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 -7.751518393414030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5171 %
|
||
|
||
Double Excitation Contribution : 8.4829 %
|
||
|
||
||T1||/||T2|| : 3.2846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866786 |
|
||
| 1 1 | 2 1 | 2 | | -0.207633 |
|
||
| 1 1 | 3 1 | 3 | | -0.318265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.191329
|
||
|
||
Printed all double excitations greater than 0.058251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9780 %
|
||
|
||
Double Excitation Contribution : 8.0220 %
|
||
|
||
||T1||/||T2|| : 3.3861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.869129 |
|
||
| 1 1 | 3 1 | 3 | | -0.372248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.191810
|
||
|
||
Printed all double excitations greater than 0.056646
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147372 4.010185
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.846138816710024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5171 %
|
||
|
||
Double Excitation Contribution : 8.4829 %
|
||
|
||
||T1||/||T2|| : 3.2846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866786 |
|
||
| 1 1 | 2 1 | 2 | | -0.207633 |
|
||
| 1 1 | 3 1 | 3 | | -0.318265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.191329
|
||
|
||
Printed all double excitations greater than 0.058251
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.265601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1347580695 3.6669536035
|
||
2 0.2224017940 6.0518606662
|
||
3 0.2656008400 7.2273665047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.858752339162302
|
||
@@ 1 2 -7.771108614599608
|
||
@@ 1 3 -7.727909568589541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 9.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854506 |
|
||
| 1 1 | 2 1 | 2 | | -0.335233 |
|
||
| 1 1 | 3 1 | 3 | | -0.273963 |
|
||
| 1 1 | 4 1 | 4 | | -0.202549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
|
||
|
||
||T1||/||T2|| : 7.9774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236728 |
|
||
| 1 1 | 2 1 | 2 | | 0.808796 |
|
||
| 1 1 | 3 1 | 3 | | -0.403629 |
|
||
| 1 1 | 6 1 | 6 | | -0.268982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0823 %
|
||
|
||
||T1||/||T2|| : 6.8574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.421790 |
|
||
| 1 1 | 2 1 | 2 | | 0.262600 |
|
||
| 1 1 | 3 1 | 3 | | 0.821903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028860
|
||
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= 0.265601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134758 3.666954
|
||
2 0.222402 6.051861
|
||
3 0.265601 7.227367
|
||
|
||
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 -7.727909568589541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 9.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854506 |
|
||
| 1 1 | 2 1 | 2 | | -0.335233 |
|
||
| 1 1 | 3 1 | 3 | | -0.273963 |
|
||
| 1 1 | 4 1 | 4 | | -0.202549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
|
||
|
||
||T1||/||T2|| : 7.9774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236728 |
|
||
| 1 1 | 2 1 | 2 | | 0.808796 |
|
||
| 1 1 | 3 1 | 3 | | -0.403629 |
|
||
| 1 1 | 6 1 | 6 | | -0.268982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0823 %
|
||
|
||
||T1||/||T2|| : 6.8574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.421790 |
|
||
| 1 1 | 2 1 | 2 | | 0.262600 |
|
||
| 1 1 | 3 1 | 3 | | 0.821903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028860
|
||
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= 0.222402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134758 3.666954
|
||
2 0.222402 6.051861
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.771108614599608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 9.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854506 |
|
||
| 1 1 | 2 1 | 2 | | -0.335233 |
|
||
| 1 1 | 3 1 | 3 | | -0.273963 |
|
||
| 1 1 | 4 1 | 4 | | -0.202549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
|
||
|
||
||T1||/||T2|| : 7.9774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236728 |
|
||
| 1 1 | 2 1 | 2 | | 0.808796 |
|
||
| 1 1 | 3 1 | 3 | | -0.403629 |
|
||
| 1 1 | 6 1 | 6 | | -0.268982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024876
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134758 3.666954
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.858752339162302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 9.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854506 |
|
||
| 1 1 | 2 1 | 2 | | -0.335233 |
|
||
| 1 1 | 3 1 | 3 | | -0.273963 |
|
||
| 1 1 | 4 1 | 4 | | -0.202549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022056
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.346768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1838543219 5.0029305929
|
||
2 0.2714557851 7.3866876656
|
||
3 0.3467676487 9.4360277198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.809656086687681
|
||
@@ 2 2 -7.722054623479714
|
||
@@ 2 3 -7.646742759945925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.788499 |
|
||
| 2 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.535583 |
|
||
| 2 1 | 2 1 | 2 | | 0.765293 |
|
||
| 2 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.938217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
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= 0.346768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183854 5.002931
|
||
2 0.271456 7.386688
|
||
3 0.346768 9.436028
|
||
|
||
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 -7.646742759945925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.788499 |
|
||
| 2 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.535583 |
|
||
| 2 1 | 2 1 | 2 | | 0.765293 |
|
||
| 2 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.938217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
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= 0.271456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183854 5.002931
|
||
2 0.271456 7.386688
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.722054623479714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.788499 |
|
||
| 2 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.535583 |
|
||
| 2 1 | 2 1 | 2 | | 0.765293 |
|
||
| 2 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183854 5.002931
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.809656086687681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.788499 |
|
||
| 2 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.329575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1663377357 4.5262800343
|
||
2 0.2631419614 7.1604570135
|
||
3 0.3295748165 8.9681869585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.827172672941829
|
||
@@ 2 2 -7.730368447220815
|
||
@@ 2 3 -7.663935592096633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.727706 |
|
||
| 2 1 | 2 1 | 2 | | -0.590782 |
|
||
| 2 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.660470 |
|
||
| 2 1 | 2 1 | 2 | | 0.669867 |
|
||
| 2 1 | 3 1 | 3 | | -0.202962 |
|
||
| 2 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
|
||
|
||
||T1||/||T2|| : 7.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.329383 |
|
||
| 2 1 | 3 1 | 3 | | 0.920690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027446
|
||
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= 0.329575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166338 4.526280
|
||
2 0.263142 7.160457
|
||
3 0.329575 8.968187
|
||
|
||
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 -7.663935592096633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.727706 |
|
||
| 2 1 | 2 1 | 2 | | -0.590782 |
|
||
| 2 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.660470 |
|
||
| 2 1 | 2 1 | 2 | | 0.669867 |
|
||
| 2 1 | 3 1 | 3 | | -0.202962 |
|
||
| 2 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
|
||
|
||
||T1||/||T2|| : 7.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.329383 |
|
||
| 2 1 | 3 1 | 3 | | 0.920690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027446
|
||
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= 0.263142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166338 4.526280
|
||
2 0.263142 7.160457
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.730368447220815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.727706 |
|
||
| 2 1 | 2 1 | 2 | | -0.590782 |
|
||
| 2 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.660470 |
|
||
| 2 1 | 2 1 | 2 | | 0.669867 |
|
||
| 2 1 | 3 1 | 3 | | -0.202962 |
|
||
| 2 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166338 4.526280
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.827172672941829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.727706 |
|
||
| 2 1 | 2 1 | 2 | | -0.590782 |
|
||
| 2 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.346768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1838543219 5.0029305929
|
||
2 0.2714557851 7.3866876656
|
||
3 0.3467676487 9.4360277198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.809656086687680
|
||
@@ 3 2 -7.722054623479712
|
||
@@ 3 3 -7.646742759945925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.788499 |
|
||
| 3 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.535583 |
|
||
| 3 1 | 2 1 | 2 | | 0.765293 |
|
||
| 3 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.938217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
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= 0.346768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183854 5.002931
|
||
2 0.271456 7.386688
|
||
3 0.346768 9.436028
|
||
|
||
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 -7.646742759945925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.788499 |
|
||
| 3 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.535583 |
|
||
| 3 1 | 2 1 | 2 | | 0.765293 |
|
||
| 3 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.938217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
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= 0.271456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183854 5.002931
|
||
2 0.271456 7.386688
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.722054623479712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.788499 |
|
||
| 3 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6973 %
|
||
|
||
Double Excitation Contribution : 8.3027 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.535583 |
|
||
| 3 1 | 2 1 | 2 | | 0.765293 |
|
||
| 3 1 | 4 1 | 4 | | 0.194977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183854 5.002931
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.809656086687680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0252 %
|
||
|
||
Double Excitation Contribution : 8.9748 %
|
||
|
||
||T1||/||T2|| : 3.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.788499 |
|
||
| 3 1 | 2 1 | 2 | | -0.508262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190814
|
||
|
||
Printed all double excitations greater than 0.059916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.329575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1663377357 4.5262800343
|
||
2 0.2631419614 7.1604570135
|
||
3 0.3295748165 8.9681869585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.827172672941828
|
||
@@ 3 2 -7.730368447220813
|
||
@@ 3 3 -7.663935592096633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.727706 |
|
||
| 3 1 | 2 1 | 2 | | -0.590782 |
|
||
| 3 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.660470 |
|
||
| 3 1 | 2 1 | 2 | | 0.669867 |
|
||
| 3 1 | 3 1 | 3 | | -0.202962 |
|
||
| 3 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
|
||
|
||
||T1||/||T2|| : 7.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.329383 |
|
||
| 3 1 | 3 1 | 3 | | 0.920690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027446
|
||
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= 0.329575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166338 4.526280
|
||
2 0.263142 7.160457
|
||
3 0.329575 8.968187
|
||
|
||
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 -7.663935592096633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.727706 |
|
||
| 3 1 | 2 1 | 2 | | -0.590782 |
|
||
| 3 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.660470 |
|
||
| 3 1 | 2 1 | 2 | | 0.669867 |
|
||
| 3 1 | 3 1 | 3 | | -0.202962 |
|
||
| 3 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
|
||
|
||
||T1||/||T2|| : 7.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.329383 |
|
||
| 3 1 | 3 1 | 3 | | 0.920690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027446
|
||
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= 0.263142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166338 4.526280
|
||
2 0.263142 7.160457
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.730368447220813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.727706 |
|
||
| 3 1 | 2 1 | 2 | | -0.590782 |
|
||
| 3 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.660470 |
|
||
| 3 1 | 2 1 | 2 | | 0.669867 |
|
||
| 3 1 | 3 1 | 3 | | -0.202962 |
|
||
| 3 1 | 4 1 | 4 | | 0.217091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166338 4.526280
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.827172672941828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
|
||
|
||
||T1||/||T2|| : 7.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.727706 |
|
||
| 3 1 | 2 1 | 2 | | -0.590782 |
|
||
| 3 1 | 3 1 | 3 | | 0.265710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.717719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3429912232 9.3332659558
|
||
2 0.5936435575 16.1538629264
|
||
3 0.7177186988 19.5301192673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.650519185399433
|
||
@@ 4 2 -7.399866851144443
|
||
@@ 4 3 -7.275791709840471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2044 %
|
||
|
||
Double Excitation Contribution : 8.7956 %
|
||
|
||
||T1||/||T2|| : 3.2201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.191002
|
||
|
||
Printed all double excitations greater than 0.059315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3849 %
|
||
|
||
Double Excitation Contribution : 97.6151 %
|
||
|
||
||T1||/||T2|| : 0.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.047785 |
|
||
| 4 1 | 2 1 | 2 | | -0.034864 |
|
||
| 4 1 | 3 1 | 3 | | -0.142521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8806
|
||
|
||
Printed all single excitations greater than 0.030886
|
||
|
||
Printed all double excitations greater than 0.197601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3283 %
|
||
|
||
Double Excitation Contribution : 92.6717 %
|
||
|
||
||T1||/||T2|| : 0.2812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.105567 |
|
||
| 4 1 | 3 1 | 3 | | 0.245883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8858
|
||
|
||
Printed all single excitations greater than 0.054142
|
||
|
||
Printed all double excitations greater than 0.192532
|
||
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= 0.717719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342991 9.333266
|
||
2 0.593644 16.153863
|
||
3 0.717719 19.530119
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.275791709840472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2044 %
|
||
|
||
Double Excitation Contribution : 8.7956 %
|
||
|
||
||T1||/||T2|| : 3.2201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.191002
|
||
|
||
Printed all double excitations greater than 0.059315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3849 %
|
||
|
||
Double Excitation Contribution : 97.6151 %
|
||
|
||
||T1||/||T2|| : 0.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.047785 |
|
||
| 4 1 | 2 1 | 2 | | -0.034864 |
|
||
| 4 1 | 3 1 | 3 | | -0.142521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8806
|
||
|
||
Printed all single excitations greater than 0.030886
|
||
|
||
Printed all double excitations greater than 0.197601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3283 %
|
||
|
||
Double Excitation Contribution : 92.6717 %
|
||
|
||
||T1||/||T2|| : 0.2812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.105567 |
|
||
| 4 1 | 3 1 | 3 | | 0.245883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8858
|
||
|
||
Printed all single excitations greater than 0.054142
|
||
|
||
Printed all double excitations greater than 0.192532
|
||
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= 0.593644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342991 9.333266
|
||
2 0.593644 16.153863
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.399866851144443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2044 %
|
||
|
||
Double Excitation Contribution : 8.7956 %
|
||
|
||
||T1||/||T2|| : 3.2201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.191002
|
||
|
||
Printed all double excitations greater than 0.059315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3849 %
|
||
|
||
Double Excitation Contribution : 97.6151 %
|
||
|
||
||T1||/||T2|| : 0.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.047785 |
|
||
| 4 1 | 2 1 | 2 | | -0.034864 |
|
||
| 4 1 | 3 1 | 3 | | -0.142521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8806
|
||
|
||
Printed all single excitations greater than 0.030886
|
||
|
||
Printed all double excitations greater than 0.197601
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342991 9.333266
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.650519185399433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2044 %
|
||
|
||
Double Excitation Contribution : 8.7956 %
|
||
|
||
||T1||/||T2|| : 3.2201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.191002
|
||
|
||
Printed all double excitations greater than 0.059315
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.702763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3429012917 9.3308187936
|
||
2 0.5856513525 15.9363839647
|
||
3 0.7027628645 19.1231503140
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.650609116959560
|
||
@@ 4 2 -7.407859056170642
|
||
@@ 4 3 -7.290747544141506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
|
||
|
||
||T1||/||T2|| : 6.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.197920
|
||
|
||
|
||
Printed all double excitations greater than 0.028771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9364 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 1 1 | 1 1 | (-) 1 | -0.328503 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8948
|
||
|
||
|
||
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 : 19.1232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.1754 %
|
||
|
||
||T1||/||T2|| : 0.0912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.018993 |
|
||
| 4 1 | 2 1 | 2 | | -0.064874 |
|
||
| 4 1 | 3 1 | 3 | | -0.060608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.018162
|
||
|
||
|
||
Printed all double excitations greater than 0.199174
|
||
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= 0.702763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342901 9.330819
|
||
2 0.585651 15.936384
|
||
3 0.702763 19.123150
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.290747544141505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
|
||
|
||
||T1||/||T2|| : 6.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.197920
|
||
|
||
|
||
Printed all double excitations greater than 0.028771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9364 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 1 1 | 1 1 | (-) 1 | -0.328503 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8948
|
||
|
||
|
||
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 : 19.1232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.1754 %
|
||
|
||
||T1||/||T2|| : 0.0912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.018993 |
|
||
| 4 1 | 2 1 | 2 | | -0.064874 |
|
||
| 4 1 | 3 1 | 3 | | -0.060608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.018162
|
||
|
||
|
||
Printed all double excitations greater than 0.199174
|
||
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= 0.585651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342901 9.330819
|
||
2 0.585651 15.936384
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.407859056170642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
|
||
|
||
||T1||/||T2|| : 6.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.197920
|
||
|
||
|
||
Printed all double excitations greater than 0.028771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9364 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 1 1 | 1 1 | (-) 1 | -0.328503 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8948
|
||
|
||
|
||
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= 0.342901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342901 9.330819
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.650609116959560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
|
||
|
||
||T1||/||T2|| : 6.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.197920
|
||
|
||
|
||
Printed all double excitations greater than 0.028771
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9568235888
|
||
Total MP2 energy: -7.9852323894
|
||
Total CC2 energy: -7.9852966812
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1558053 | 4.23968 | 34195.315 | 96.32 |
|
||
| ^1A1 | 2 | 0.2498860 | 6.79974 | 54843.628 | 96.35 |
|
||
| ^1A1 | 3 | 0.2722961 | 7.40955 | 59762.084 | 95.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1375023 | 3.74163 | 30178.265 | 99.51 |
|
||
| ^3A1 | 2 | 0.2259734 | 6.14905 | 49595.419 | 99.32 |
|
||
| ^3A1 | 3 | 0.2712857 | 7.38206 | 59540.322 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1921575 | 5.22887 | 42173.697 | 95.63 |
|
||
| ^1B1 | 2 | 0.2778116 | 7.55964 | 60972.605 | 95.75 |
|
||
| ^1B1 | 3 | 0.3560641 | 9.68900 | 78147.032 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1711766 | 4.65795 | 37568.925 | 99.46 |
|
||
| ^3B1 | 2 | 0.2680641 | 7.29440 | 58833.278 | 99.01 |
|
||
| ^3B1 | 3 | 0.3360905 | 9.14549 | 73763.346 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1921575 | 5.22887 | 42173.697 | 95.63 |
|
||
| ^1B2 | 2 | 0.2778116 | 7.55964 | 60972.605 | 95.75 |
|
||
| ^1B2 | 3 | 0.3560641 | 9.68900 | 78147.032 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1711766 | 4.65795 | 37568.925 | 99.46 |
|
||
| ^3B2 | 2 | 0.2680641 | 7.29440 | 58833.278 | 99.01 |
|
||
| ^3B2 | 3 | 0.3360905 | 9.14549 | 73763.346 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3508666 | 9.54757 | 77006.312 | 95.65 |
|
||
| ^1A2 | 2 | 0.7109050 | 19.34471 | 156025.620 | 0.06 |
|
||
| ^1A2 | 3 | 0.7885095 | 21.45644 | 173057.837 | 74.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3513484 | 9.56068 | 77112.063 | 99.23 |
|
||
| ^3A2 | 2 | 0.7107046 | 19.33926 | 155981.630 | 0.00 |
|
||
| ^3A2 | 3 | 0.7897680 | 21.49068 | 173334.050 | 97.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8294913594
|
||
2 ^1A1 -7.7354107245
|
||
3 ^1A1 -7.7130005878
|
||
1 ^3A1 -7.8477943850
|
||
2 ^3A1 -7.7593233216
|
||
3 ^3A1 -7.7140110095
|
||
1 ^1B1 -7.7931391748
|
||
2 ^1B1 -7.7074850485
|
||
3 ^1B1 -7.6292325991
|
||
1 ^3B1 -7.8141200602
|
||
2 ^3B1 -7.7172325390
|
||
3 ^3B1 -7.6492061449
|
||
1 ^1B2 -7.7931391748
|
||
2 ^1B2 -7.7074850485
|
||
3 ^1B2 -7.6292325991
|
||
1 ^3B2 -7.8141200602
|
||
2 ^3B2 -7.7172325390
|
||
3 ^3B2 -7.6492061449
|
||
1 ^1A2 -7.6344301050
|
||
2 ^1A2 -7.2743916423
|
||
3 ^1A2 -7.1967871522
|
||
1 ^3A2 -7.6339482675
|
||
2 ^3A2 -7.2745920754
|
||
3 ^3A2 -7.1955286316
|
||
|
||
|
||
Total SCF energy: -7.9568235888
|
||
Total RSTAR energy: -7.9852966812
|
||
Total CCSD energy: -7.9935104011
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1473716 | 4.01018 | 32344.324 | 91.52 |
|
||
| ^1A1 | 2 | 0.2419920 | 6.58494 | 53111.108 | 91.98 |
|
||
| ^1A1 | 3 | 0.2666853 | 7.25687 | 58530.647 | 92.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1347581 | 3.66695 | 29575.978 | 98.78 |
|
||
| ^3A1 | 2 | 0.2224018 | 6.05186 | 48811.549 | 98.45 |
|
||
| ^3A1 | 3 | 0.2656008 | 7.22737 | 58292.645 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
|
||
| ^1B1 | 2 | 0.2714558 | 7.38669 | 59577.657 | 91.70 |
|
||
| ^1B1 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1663377 | 4.52628 | 36506.912 | 98.44 |
|
||
| ^3B1 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
|
||
| ^3B1 | 3 | 0.3295748 | 8.96819 | 72333.310 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
|
||
| ^1B2 | 2 | 0.2714558 | 7.38669 | 59577.657 | 91.70 |
|
||
| ^1B2 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1663377 | 4.52628 | 36506.912 | 98.44 |
|
||
| ^3B2 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
|
||
| ^3B2 | 3 | 0.3295748 | 8.96819 | 72333.310 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3429912 | 9.33327 | 75277.871 | 91.20 |
|
||
| ^1A2 | 2 | 0.5936436 | 16.15386 | 130289.698 | 2.38 |
|
||
| ^1A2 | 3 | 0.7177187 | 19.53012 | 157521.044 | 7.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3429013 | 9.33082 | 75258.133 | 97.93 |
|
||
| ^3A2 | 2 | 0.5856513 | 15.93638 | 128535.612 | 0.00 |
|
||
| ^3A2 | 3 | 0.7027629 | 19.12315 | 154238.618 | 0.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8461388183
|
||
2 ^1A1 -7.7515183849
|
||
3 ^1A1 -7.7268251493
|
||
1 ^3A1 -7.8587523277
|
||
2 ^3A1 -7.7711086154
|
||
3 ^3A1 -7.7279095637
|
||
1 ^1B1 -7.8096560812
|
||
2 ^1B1 -7.7220546179
|
||
3 ^1B1 -7.6467427536
|
||
1 ^3B1 -7.8271726685
|
||
2 ^3B1 -7.7303684423
|
||
3 ^3B1 -7.6639355888
|
||
1 ^1B2 -7.8096560812
|
||
2 ^1B2 -7.7220546179
|
||
3 ^1B2 -7.6467427536
|
||
1 ^3B2 -7.8271726685
|
||
2 ^3B2 -7.7303684423
|
||
3 ^3B2 -7.6639355888
|
||
1 ^1A2 -7.6505191797
|
||
2 ^1A2 -7.3998668510
|
||
3 ^1A2 -7.2757917095
|
||
1 ^3A2 -7.6506091125
|
||
2 ^3A2 -7.4078590562
|
||
3 ^3A2 -7.2907475441
|
||
|
||
|
||
Total SCF energy: -7.9568235888
|
||
Total RSTAR energy: -7.9935104011
|
||
Total CC3 energy: -7.9935104086
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1473716 | 4.01019 | 32344.326 | 91.52 |
|
||
| ^1A1 | 2 | 0.2419920 | 6.58494 | 53111.108 | 91.98 |
|
||
| ^1A1 | 3 | 0.2666853 | 7.25687 | 58530.647 | 92.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1347581 | 3.66695 | 29575.977 | 98.78 |
|
||
| ^3A1 | 2 | 0.2224018 | 6.05186 | 48811.551 | 98.45 |
|
||
| ^3A1 | 3 | 0.2656008 | 7.22737 | 58292.646 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
|
||
| ^1B1 | 2 | 0.2714558 | 7.38669 | 59577.658 | 91.70 |
|
||
| ^1B1 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1663377 | 4.52628 | 36506.913 | 98.44 |
|
||
| ^3B1 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
|
||
| ^3B1 | 3 | 0.3295748 | 8.96819 | 72333.311 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
|
||
| ^1B2 | 2 | 0.2714558 | 7.38669 | 59577.658 | 91.70 |
|
||
| ^1B2 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1663377 | 4.52628 | 36506.913 | 98.44 |
|
||
| ^3B2 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
|
||
| ^3B2 | 3 | 0.3295748 | 8.96819 | 72333.311 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3429912 | 9.33327 | 75277.872 | 91.20 |
|
||
| ^1A2 | 2 | 0.5936436 | 16.15386 | 130289.700 | 2.38 |
|
||
| ^1A2 | 3 | 0.7177187 | 19.53012 | 157521.045 | 7.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3429013 | 9.33082 | 75258.134 | 97.93 |
|
||
| ^3A2 | 2 | 0.5856514 | 15.93638 | 128535.614 | 0.00 |
|
||
| ^3A2 | 3 | 0.7027629 | 19.12315 | 154238.619 | 0.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8461388167
|
||
2 ^1A1 -7.7515183934
|
||
3 ^1A1 -7.7268251540
|
||
1 ^3A1 -7.8587523392
|
||
2 ^3A1 -7.7711086146
|
||
3 ^3A1 -7.7279095686
|
||
1 ^1B1 -7.8096560867
|
||
2 ^1B1 -7.7220546235
|
||
3 ^1B1 -7.6467427599
|
||
1 ^3B1 -7.8271726729
|
||
2 ^3B1 -7.7303684472
|
||
3 ^3B1 -7.6639355921
|
||
1 ^1B2 -7.8096560867
|
||
2 ^1B2 -7.7220546235
|
||
3 ^1B2 -7.6467427599
|
||
1 ^3B2 -7.8271726729
|
||
2 ^3B2 -7.7303684472
|
||
3 ^3B2 -7.6639355921
|
||
1 ^1A2 -7.6505191854
|
||
2 ^1A2 -7.3998668511
|
||
3 ^1A2 -7.2757917098
|
||
1 ^3A2 -7.6506091170
|
||
2 ^3A2 -7.4078590562
|
||
3 ^3A2 -7.2907475441
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 277.029 44.457
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:42 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 38 seconds
|
||
Total wall time used in DALTON: 44.59 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:42 2019
|
||
Host name : nazare063.cluster
|