9252 lines
398 KiB
Plaintext
9252 lines
398 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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|
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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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|
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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,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
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,
|
||
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
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Wed Jan 22 13:28:38 2020
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Host name : nazare089.cluster
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|
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* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-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
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 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-pVQZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=5.0 Atoms=1
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||
B 0.0000000 0.0000000000 0.000
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||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 2.900
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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: 5.00000
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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 = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
|
||
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 = 9 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
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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||
9 : 0.00000000 0.00000000 1.06395945 Isotope 1
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||
5 : 0.00000000 0.00000000 -1.83604055 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
|
||
---------------
|
||
|
||
B 11.009305
|
||
F 18.998403
|
||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8360405500
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.534614 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.534614
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.415059 0.000000 1.000000 0.000000
|
||
IC 16.415059 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30787.52 MHz ( 1.026961 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.517241379310 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B s 4
|
||
5 B s 5
|
||
6 B pz 8
|
||
7 B pz 11
|
||
8 B pz 14
|
||
9 B pz 17
|
||
10 B dxx 18
|
||
11 B dyy 21
|
||
12 B dzz 23
|
||
13 B dxx 24
|
||
14 B dyy 27
|
||
15 B dzz 29
|
||
16 B dxx 30
|
||
17 B dyy 33
|
||
18 B dzz 35
|
||
19 B fxxz 38
|
||
20 B fyyz 43
|
||
21 B fzzz 45
|
||
22 B fxxz 48
|
||
23 B fyyz 53
|
||
24 B fzzz 55
|
||
25 B g500 56
|
||
26 B g500 59
|
||
27 B g500 61
|
||
28 B g500 66
|
||
29 B g500 68
|
||
30 B g500 70
|
||
31 F s 71
|
||
32 F s 72
|
||
33 F s 73
|
||
34 F s 74
|
||
35 F s 75
|
||
36 F pz 78
|
||
37 F pz 81
|
||
38 F pz 84
|
||
39 F pz 87
|
||
40 F dxx 88
|
||
41 F dyy 91
|
||
42 F dzz 93
|
||
43 F dxx 94
|
||
44 F dyy 97
|
||
45 F dzz 99
|
||
46 F dxx 100
|
||
47 F dyy 103
|
||
48 F dzz 105
|
||
49 F fxxz 108
|
||
50 F fyyz 113
|
||
51 F fzzz 115
|
||
52 F fxxz 118
|
||
53 F fyyz 123
|
||
54 F fzzz 125
|
||
55 F g500 126
|
||
56 F g500 129
|
||
57 F g500 131
|
||
58 F g500 136
|
||
59 F g500 138
|
||
60 F g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 B px 6
|
||
62 B px 9
|
||
63 B px 12
|
||
64 B px 15
|
||
65 B dxz 20
|
||
66 B dxz 26
|
||
67 B dxz 32
|
||
68 B fxxx 36
|
||
69 B fxyy 39
|
||
70 B fxzz 41
|
||
71 B fxxx 46
|
||
72 B fxyy 49
|
||
73 B fxzz 51
|
||
74 B g500 58
|
||
75 B g500 63
|
||
76 B g500 65
|
||
77 F px 76
|
||
78 F px 79
|
||
79 F px 82
|
||
80 F px 85
|
||
81 F dxz 90
|
||
82 F dxz 96
|
||
83 F dxz 102
|
||
84 F fxxx 106
|
||
85 F fxyy 109
|
||
86 F fxzz 111
|
||
87 F fxxx 116
|
||
88 F fxyy 119
|
||
89 F fxzz 121
|
||
90 F g500 128
|
||
91 F g500 133
|
||
92 F g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 B py 7
|
||
94 B py 10
|
||
95 B py 13
|
||
96 B py 16
|
||
97 B dyz 22
|
||
98 B dyz 28
|
||
99 B dyz 34
|
||
100 B fxxy 37
|
||
101 B fyyy 42
|
||
102 B fyzz 44
|
||
103 B fxxy 47
|
||
104 B fyyy 52
|
||
105 B fyzz 54
|
||
106 B g500 60
|
||
107 B g500 67
|
||
108 B g500 69
|
||
109 F py 77
|
||
110 F py 80
|
||
111 F py 83
|
||
112 F py 86
|
||
113 F dyz 92
|
||
114 F dyz 98
|
||
115 F dyz 104
|
||
116 F fxxy 107
|
||
117 F fyyy 112
|
||
118 F fyzz 114
|
||
119 F fxxy 117
|
||
120 F fyyy 122
|
||
121 F fyzz 124
|
||
122 F g500 130
|
||
123 F g500 137
|
||
124 F g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 B dxy 19
|
||
126 B dxy 25
|
||
127 B dxy 31
|
||
128 B fxyz 40
|
||
129 B fxyz 50
|
||
130 B g500 57
|
||
131 B g500 62
|
||
132 B g500 64
|
||
133 F dxy 89
|
||
134 F dxy 95
|
||
135 F dxy 101
|
||
136 F fxyz 110
|
||
137 F fxyz 120
|
||
138 F g500 127
|
||
139 F g500 132
|
||
140 F g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.39543230 1.00508859 3.35261466
|
||
|
||
|
||
Time used in DERHAM is 0.14 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.64 seconds
|
||
Total CPU time used in HERMIT: 4.99 seconds
|
||
Total wall time used in HERMIT: 1.26 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
|
||
-0.213833
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.751617 -0.288283
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.751617 -0.288283
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:28:39 2020
|
||
Host name : nazare089.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 14
|
||
@ 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 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 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 )
|
||
CPU time used in FORMSUP is 1.20 seconds
|
||
WALL time used in FORMSUP is 0.62 seconds
|
||
@ 1 -123.997542636 1.66D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.991642
|
||
@ MULPOP B 0.58; F -0.58;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.101051495 5.78D-01 -1.04D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.009931
|
||
@ MULPOP B 0.37; F -0.37;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.115097044 2.07D-01 -1.40D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.000596
|
||
@ MULPOP B 0.41; F -0.41;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.117749502 5.38D-02 -2.65D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.003132
|
||
@ MULPOP B 0.39; F -0.39;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.118259404 2.03D-02 -5.10D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.002984
|
||
@ MULPOP B 0.39; F -0.39;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.118350939 4.36D-03 -9.15D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.002975
|
||
@ MULPOP B 0.39; F -0.39;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.118354303 5.52D-04 -3.36D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.002992
|
||
@ MULPOP B 0.39; F -0.39;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.118354360 7.03D-05 -5.71D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.002991
|
||
@ MULPOP B 0.39; F -0.39;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.118354361 6.39D-06 -7.14D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.002991
|
||
@ MULPOP B 0.39; F -0.39;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.118354361 8.23D-07 -3.64D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.118354360950 8.23D-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 : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.30711349 -7.77088000 -1.57436267 -0.74209015 -0.44053678
|
||
0.11987134 0.13420880 0.33263213 0.36540510 0.42284593
|
||
0.48899608 0.63360387 0.73042962 1.06566622 1.06984200
|
||
1.13690678 1.17147603 1.25830122 1.52407133 1.80880826
|
||
1.80896629 2.15513749 2.30005534 2.38937474 2.53359476
|
||
|
||
2 B1 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196
|
||
0.73262205 1.10099495 1.19872680 1.38793417 1.51129895
|
||
2.19210848 2.41746616 2.42976848 3.35508586 3.80536558
|
||
3.90184652 4.02507137 4.07502070 4.59414491 4.94914895
|
||
5.33009758
|
||
|
||
3 B2 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196
|
||
0.73262205 1.10099495 1.19872680 1.38793417 1.51129895
|
||
2.19210848 2.41746616 2.42976848 3.35508586 3.80536558
|
||
3.90184652 4.02507137 4.07502070 4.59414491 4.94914895
|
||
5.33009758
|
||
|
||
4 A2 0.36540510 1.06566622 1.17147603 1.80896629 2.38937474
|
||
3.36324010 3.42060305 3.93167881 4.94246996 5.04356969
|
||
5.48811898 11.96983526 12.04249460 14.99697873 15.41352582
|
||
31.44207730
|
||
|
||
E(LUMO) : 0.04768993 au (symmetry 2)
|
||
- E(HOMO) : -0.44053678 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.48822672 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.546 0.959
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.118354360950
|
||
@ Nuclear repulsion: 15.517241379310
|
||
@ Electronic energy: -139.635595740260
|
||
|
||
@ Final gradient norm: 0.000000822842
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:28:40 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :s 0.0000 0.9989 -0.0066 0.0038 -0.0035 0.1423 -0.0689
|
||
2 B :s 0.0001 -0.0066 0.1181 -0.5033 -0.8319 0.8630 -0.5951
|
||
3 B :s -0.0000 -0.0089 0.0008 -0.0687 0.0461 4.2947 -2.0320
|
||
4 B :s -0.0000 0.0166 -0.0325 0.1622 -0.1045 -4.6103 2.7401
|
||
5 B :s 0.0000 0.0019 -0.0202 0.1478 -0.1124 -7.9775 2.8765
|
||
6 B :pz 0.0001 0.0330 0.1131 -0.2560 0.4918 -0.2663 -0.1851
|
||
7 B :pz -0.0001 -0.0187 -0.0016 -0.0190 -0.0140 -0.1837 -0.6442
|
||
8 B :pz 0.0003 -0.0205 -0.0514 0.1510 -0.0364 1.1547 3.0961
|
||
9 B :pz -0.0000 -0.0082 -0.0241 0.0744 -0.0801 -0.4325 -1.5792
|
||
10 B :dxx -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860
|
||
11 B :dyy -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860
|
||
12 B :dzz 0.0000 0.0010 0.0049 -0.0031 0.0023 -0.1905 0.0924
|
||
13 B :dxx 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002
|
||
14 B :dyy 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002
|
||
15 B :dzz -0.0002 -0.0046 0.0029 -0.0415 0.0346 1.5118 -0.6934
|
||
16 B :dxx -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386
|
||
17 B :dyy -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386
|
||
18 B :dzz 0.0000 -0.0008 0.0011 -0.0027 0.0209 1.6823 -0.5470
|
||
19 B :fxxz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151
|
||
20 B :fyyz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151
|
||
21 B :fzzz -0.0000 0.0008 0.0019 -0.0024 0.0008 -0.0032 -0.0153
|
||
22 B :fxxz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056
|
||
23 B :fyyz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056
|
||
24 B :fzzz -0.0001 0.0004 0.0031 -0.0096 -0.0013 -0.0639 -0.2957
|
||
25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289
|
||
26 B :g500 -0.0000 0.0003 0.0000 0.0010 -0.0013 -0.1178 0.0579
|
||
27 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586
|
||
28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289
|
||
29 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586
|
||
30 B :g500 0.0000 0.0002 0.0007 0.0012 -0.0008 -0.0615 0.0297
|
||
31 F :s 1.0017 0.0000 -0.0081 0.0001 0.0002 0.0032 0.0090
|
||
32 F :s 0.0066 0.0009 0.9311 0.1817 0.0634 0.1230 0.1756
|
||
33 F :s -0.0000 -0.0005 0.0059 0.0133 -0.0039 -0.0141 -0.0673
|
||
34 F :s -0.0023 0.0005 -0.0047 -0.0036 0.0077 0.1059 0.0301
|
||
35 F :s -0.0029 0.0030 -0.0134 0.0316 0.0309 -0.3972 0.3136
|
||
36 F :pz -0.0045 -0.0013 -0.0513 0.8031 -0.3316 0.0179 -0.1349
|
||
37 F :pz 0.0024 0.0017 0.0019 -0.0009 0.0011 0.0395 0.0565
|
||
38 F :pz 0.0020 -0.0049 -0.0136 -0.0286 0.0049 -0.2069 -0.2387
|
||
39 F :pz 0.0010 -0.0005 0.0062 0.0021 -0.0292 0.3654 0.1526
|
||
46 F :dxx 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484
|
||
47 F :dyy 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484
|
||
48 F :dzz 0.0003 0.0008 0.0093 -0.0068 0.0016 -0.0148 -0.0433
|
||
52 F :fxxz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217
|
||
53 F :fyyz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217
|
||
54 F :fzzz -0.0001 0.0003 -0.0001 0.0052 -0.0018 0.0240 0.0238
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s 0.0625 0.0000 0.1341 0.3034 0.0378 -0.0238 -0.0000
|
||
2 B :s 0.4807 0.0000 0.1924 0.8220 0.1223 -0.3298 -0.0000
|
||
3 B :s 2.0676 0.0000 5.2882 9.8411 0.8953 -1.2235 -0.0000
|
||
4 B :s -2.7879 -0.0000 -11.3000 -13.9989 -1.0184 4.6662 0.0000
|
||
5 B :s -2.8939 -0.0000 -2.6381 -10.1155 -1.3393 -1.7581 0.0000
|
||
6 B :pz 0.5921 -0.0000 -0.4670 0.1959 1.0065 -0.9637 0.0000
|
||
7 B :pz -0.9072 0.0000 0.7412 -0.3916 2.6212 -1.2375 -0.0000
|
||
8 B :pz 4.1333 -0.0000 -5.4064 2.8647 -10.8725 7.0152 0.0000
|
||
9 B :pz -1.5489 0.0000 0.6671 -0.0042 0.5925 -1.1231 -0.0000
|
||
10 B :dxx -0.0617 -0.1308 -0.2025 -0.4291 0.0034 0.1247 0.3479
|
||
11 B :dyy -0.0617 0.1308 -0.2025 -0.4291 0.0034 0.1247 -0.3479
|
||
12 B :dzz -0.1202 -0.0000 -0.1993 -0.4126 -0.1884 -0.1753 0.0000
|
||
13 B :dxx 0.5894 0.7485 1.6980 3.3668 0.0095 -0.9167 -2.4273
|
||
14 B :dyy 0.5894 -0.7485 1.6980 3.3668 0.0095 -0.9167 2.4273
|
||
15 B :dzz 0.8081 0.0000 1.6051 3.3212 1.2694 0.9791 -0.0000
|
||
16 B :dxx 0.8366 -0.6624 1.3547 2.6936 0.4718 0.3660 0.5782
|
||
17 B :dyy 0.8366 0.6624 1.3547 2.6936 0.4718 0.3660 -0.5782
|
||
18 B :dzz 0.2241 0.0000 -0.3208 3.8252 -0.4287 -0.0155 -0.0000
|
||
19 B :fxxz -0.0216 0.0004 0.0002 0.0017 0.0511 -0.0192 0.0081
|
||
20 B :fyyz -0.0216 -0.0004 0.0002 0.0017 0.0511 -0.0192 -0.0081
|
||
21 B :fzzz -0.0264 0.0000 0.0059 -0.0031 0.0593 -0.0163 -0.0000
|
||
22 B :fxxz -0.3925 -0.0066 0.3966 -0.2025 1.1464 -0.6057 -0.0876
|
||
23 B :fyyz -0.3925 0.0066 0.3966 -0.2025 1.1464 -0.6057 0.0876
|
||
24 B :fzzz -0.4656 0.0000 0.1554 -0.0651 1.2284 -0.4170 -0.0000
|
||
25 B :g500 -0.0186 -0.0627 -0.0652 -0.1414 0.0102 0.0555 0.1839
|
||
26 B :g500 -0.0371 -0.0000 -0.1303 -0.2829 0.0203 0.1109 0.0000
|
||
27 B :g500 -0.0587 -0.0626 -0.1288 -0.2747 -0.0781 -0.0352 0.1840
|
||
28 B :g500 -0.0186 0.0627 -0.0652 -0.1414 0.0102 0.0555 -0.1839
|
||
29 B :g500 -0.0587 0.0626 -0.1288 -0.2747 -0.0781 -0.0352 -0.1840
|
||
30 B :g500 -0.0465 -0.0000 -0.0841 -0.1230 -0.0765 -0.0740 0.0000
|
||
31 F :s 0.0107 -0.0000 0.0154 -0.0208 0.0194 0.0350 0.0000
|
||
32 F :s -0.0831 -0.0000 0.3089 -0.1968 0.0623 0.0697 0.0000
|
||
33 F :s -0.1114 -0.0000 -0.1943 0.2419 -0.2652 -0.3507 0.0000
|
||
34 F :s -0.0624 0.0000 -0.6712 0.5533 -0.2900 0.2882 -0.0000
|
||
35 F :s 0.9129 -0.0000 5.5628 -4.4004 2.1573 -0.8222 0.0000
|
||
36 F :pz 0.3886 0.0000 -0.1506 -0.0319 -0.0175 -0.4585 -0.0000
|
||
37 F :pz 0.1358 -0.0000 0.0097 -0.0067 0.0124 0.3639 0.0000
|
||
38 F :pz -0.5283 0.0000 0.1351 -0.0663 -0.2378 -1.7969 -0.0000
|
||
39 F :pz 0.1457 0.0000 -2.2750 1.1410 0.7978 2.5932 -0.0000
|
||
40 F :dxx -0.0043 -0.0006 -0.0033 0.0067 -0.0098 -0.0133 -0.0011
|
||
41 F :dyy -0.0043 0.0006 -0.0033 0.0067 -0.0098 -0.0133 0.0011
|
||
42 F :dzz -0.0044 0.0000 -0.0068 0.0077 -0.0013 -0.0107 -0.0000
|
||
43 F :dxx -0.0093 -0.0014 -0.0154 0.0207 -0.0174 -0.0202 -0.0035
|
||
44 F :dyy -0.0093 0.0014 -0.0154 0.0207 -0.0174 -0.0202 0.0035
|
||
45 F :dzz -0.0042 -0.0000 -0.0150 0.0120 -0.0268 -0.0335 0.0000
|
||
46 F :dxx -0.0955 -0.0041 -0.2944 0.3017 -0.2116 -0.1427 -0.0362
|
||
47 F :dyy -0.0955 0.0041 -0.2944 0.3017 -0.2116 -0.1427 0.0362
|
||
48 F :dzz -0.0431 -0.0000 -0.1163 0.1721 -0.2961 -0.3293 0.0000
|
||
49 F :fxxz 0.0008 -0.0001 -0.0056 0.0034 0.0052 0.0114 0.0008
|
||
50 F :fyyz 0.0008 0.0001 -0.0056 0.0034 0.0052 0.0114 -0.0008
|
||
51 F :fzzz 0.0011 -0.0000 -0.0036 0.0019 0.0053 0.0105 0.0000
|
||
52 F :fxxz 0.0527 0.0014 -0.0187 0.0105 0.0428 0.1912 -0.0013
|
||
53 F :fyyz 0.0527 -0.0014 -0.0187 0.0105 0.0428 0.1912 0.0013
|
||
54 F :fzzz 0.0500 -0.0000 -0.0357 0.0188 0.0336 0.1971 0.0000
|
||
56 F :g500 -0.0021 -0.0000 -0.0018 0.0037 -0.0089 -0.0110 0.0000
|
||
|
||
Orbital 15
|
||
1 B :s 0.3298
|
||
2 B :s 1.8877
|
||
3 B :s 11.2241
|
||
4 B :s -24.9893
|
||
5 B :s -3.2994
|
||
6 B :pz 0.1723
|
||
7 B :pz 1.0137
|
||
8 B :pz -8.3098
|
||
9 B :pz -0.0674
|
||
10 B :dxx -0.4814
|
||
11 B :dyy -0.4814
|
||
12 B :dzz -0.3271
|
||
13 B :dxx 3.8923
|
||
14 B :dyy 3.8923
|
||
15 B :dzz 2.9687
|
||
16 B :dxx 1.6027
|
||
17 B :dyy 1.6027
|
||
18 B :dzz -0.2997
|
||
22 B :fxxz 0.4367
|
||
23 B :fyyz 0.4367
|
||
24 B :fzzz 0.1510
|
||
25 B :g500 -0.1613
|
||
26 B :g500 -0.3226
|
||
27 B :g500 -0.2608
|
||
28 B :g500 -0.1613
|
||
29 B :g500 -0.2608
|
||
30 B :g500 -0.1205
|
||
31 F :s 0.1208
|
||
32 F :s 0.1214
|
||
33 F :s -1.5858
|
||
34 F :s -2.4069
|
||
35 F :s 16.9836
|
||
36 F :pz 0.0112
|
||
37 F :pz 0.0956
|
||
38 F :pz -0.3256
|
||
39 F :pz -3.8801
|
||
40 F :dxx -0.0456
|
||
41 F :dyy -0.0456
|
||
42 F :dzz -0.0497
|
||
43 F :dxx -0.1188
|
||
44 F :dyy -0.1188
|
||
45 F :dzz -0.1115
|
||
46 F :dxx -1.5776
|
||
47 F :dyy -1.5776
|
||
48 F :dzz -1.3398
|
||
52 F :fxxz 0.0365
|
||
53 F :fyyz 0.0365
|
||
54 F :fzzz 0.0178
|
||
55 F :g500 -0.0151
|
||
56 F :g500 -0.0303
|
||
57 F :g500 -0.0345
|
||
58 F :g500 -0.0151
|
||
59 F :g500 -0.0345
|
||
60 F :g500 -0.0192
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :px -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697
|
||
2 B :px -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011
|
||
3 B :px 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213
|
||
4 B :px 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100
|
||
5 B :dxz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824
|
||
6 B :dxz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040
|
||
7 B :dxz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611
|
||
8 B :fxxx -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
|
||
9 B :fxyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
|
||
10 B :fxzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007
|
||
11 B :fxxx -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
|
||
12 B :fxyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
|
||
13 B :fxzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244
|
||
14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
|
||
15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
|
||
16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625
|
||
17 F :px -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130
|
||
18 F :px 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365
|
||
19 F :px -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569
|
||
20 F :px -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039
|
||
23 F :dxz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519
|
||
24 F :fxxx -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
|
||
25 F :fxyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
|
||
26 F :fxzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037
|
||
27 F :fxxx 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
|
||
28 F :fxyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
|
||
29 F :fxzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :px -0.0000 0.0738 -1.1336 -0.0762
|
||
2 B :px 0.0000 0.2311 2.1032 -0.0868
|
||
3 B :px -0.0000 -1.0952 -10.0087 0.1027
|
||
4 B :px 0.0000 -0.0513 1.2452 -0.2057
|
||
5 B :dxz -0.0000 -0.0809 -0.0255 0.6396
|
||
6 B :dxz -0.0000 0.6058 0.0864 -3.1902
|
||
7 B :dxz -0.0000 -0.7088 -0.0890 -0.2371
|
||
8 B :fxxx 0.0260 -0.0151 0.0725 -0.0123
|
||
9 B :fxyy -0.0781 -0.0151 0.0725 -0.0123
|
||
10 B :fxzz 0.0000 0.0839 0.0774 0.0551
|
||
11 B :fxxx -0.2174 0.2930 1.4766 0.0049
|
||
12 B :fxyy 0.6522 0.2930 1.4766 0.0049
|
||
13 B :fxzz 0.0000 -0.7758 1.4466 -0.5302
|
||
14 B :g500 -0.0013 -0.0399 -0.0072 0.2895
|
||
15 B :g500 0.0038 -0.0399 -0.0072 0.2895
|
||
16 B :g500 0.0000 -0.0672 -0.0043 0.2921
|
||
17 F :px 0.0000 0.1364 -0.0611 0.6017
|
||
18 F :px 0.0000 -0.2229 0.0694 1.4391
|
||
19 F :px -0.0000 0.9290 -0.3002 -6.2119
|
||
20 F :px 0.0000 0.6875 0.2086 1.7393
|
||
21 F :dxz -0.0000 0.0119 -0.0031 -0.0002
|
||
22 F :dxz -0.0000 0.0040 -0.0025 -0.1169
|
||
23 F :dxz 0.0000 -0.0685 -0.0055 -1.1383
|
||
24 F :fxxx 0.0000 -0.0009 0.0003 0.0291
|
||
25 F :fxyy -0.0001 -0.0009 0.0003 0.0291
|
||
26 F :fxzz 0.0000 -0.0086 0.0018 0.0278
|
||
27 F :fxxx -0.0009 -0.0995 0.0289 0.6755
|
||
28 F :fxyy 0.0027 -0.0995 0.0289 0.6755
|
||
29 F :fxzz 0.0000 -0.0538 0.0216 0.6891
|
||
30 F :g500 -0.0000 0.0042 -0.0006 0.0211
|
||
31 F :g500 0.0001 0.0042 -0.0006 0.0211
|
||
32 F :g500 -0.0000 0.0027 -0.0007 0.0215
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :py -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697
|
||
2 B :py -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011
|
||
3 B :py 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213
|
||
4 B :py 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100
|
||
5 B :dyz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824
|
||
6 B :dyz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040
|
||
7 B :dyz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611
|
||
8 B :fxxy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
|
||
9 B :fyyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
|
||
10 B :fyzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007
|
||
11 B :fxxy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
|
||
12 B :fyyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
|
||
13 B :fyzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244
|
||
14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
|
||
15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
|
||
16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625
|
||
17 F :py -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130
|
||
18 F :py 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365
|
||
19 F :py -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569
|
||
20 F :py -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039
|
||
23 F :dyz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519
|
||
24 F :fxxy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
|
||
25 F :fyyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
|
||
26 F :fyzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037
|
||
27 F :fxxy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
|
||
28 F :fyyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
|
||
29 F :fyzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :py 0.0000 0.0738 -1.1336 -0.0762
|
||
2 B :py 0.0000 0.2311 2.1032 -0.0868
|
||
3 B :py -0.0000 -1.0952 -10.0087 0.1027
|
||
4 B :py 0.0000 -0.0513 1.2452 -0.2057
|
||
5 B :dyz -0.0000 -0.0809 -0.0255 0.6396
|
||
6 B :dyz 0.0000 0.6058 0.0864 -3.1902
|
||
7 B :dyz 0.0000 -0.7088 -0.0890 -0.2371
|
||
8 B :fxxy -0.0781 -0.0151 0.0725 -0.0123
|
||
9 B :fyyy 0.0260 -0.0151 0.0725 -0.0123
|
||
10 B :fyzz 0.0000 0.0839 0.0774 0.0551
|
||
11 B :fxxy 0.6522 0.2930 1.4766 0.0049
|
||
12 B :fyyy -0.2174 0.2930 1.4766 0.0049
|
||
13 B :fyzz 0.0000 -0.7758 1.4466 -0.5302
|
||
14 B :g500 0.0038 -0.0399 -0.0072 0.2895
|
||
15 B :g500 -0.0013 -0.0399 -0.0072 0.2895
|
||
16 B :g500 0.0000 -0.0672 -0.0043 0.2921
|
||
17 F :py 0.0000 0.1364 -0.0611 0.6017
|
||
18 F :py -0.0000 -0.2229 0.0694 1.4391
|
||
19 F :py 0.0000 0.9290 -0.3002 -6.2119
|
||
20 F :py -0.0000 0.6875 0.2086 1.7393
|
||
21 F :dyz -0.0000 0.0119 -0.0031 -0.0002
|
||
22 F :dyz 0.0000 0.0040 -0.0025 -0.1169
|
||
23 F :dyz 0.0000 -0.0685 -0.0055 -1.1383
|
||
24 F :fxxy -0.0001 -0.0009 0.0003 0.0291
|
||
25 F :fyyy 0.0000 -0.0009 0.0003 0.0291
|
||
26 F :fyzz 0.0000 -0.0086 0.0018 0.0278
|
||
27 F :fxxy 0.0027 -0.0995 0.0289 0.6755
|
||
28 F :fyyy -0.0009 -0.0995 0.0289 0.6755
|
||
29 F :fyzz -0.0000 -0.0538 0.0216 0.6891
|
||
30 F :g500 0.0001 0.0042 -0.0006 0.0211
|
||
31 F :g500 -0.0000 0.0042 -0.0006 0.0211
|
||
32 F :g500 -0.0000 0.0027 -0.0007 0.0215
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :dxy 0.2616 0.6959 0.1423 0.0213 1.6132 0.0000 0.0252
|
||
2 B :dxy -1.4971 -4.8547 -1.0080 -0.2080 -7.0316 0.0000 -0.0741
|
||
3 B :dxy 1.3248 1.1564 0.1856 -0.1154 0.8524 0.0000 -0.0307
|
||
4 B :fxyz -0.0009 0.0161 -0.1152 0.0551 0.0199 -0.0000 -0.2062
|
||
5 B :fxyz 0.0132 -0.1752 0.9540 -0.5825 -0.0342 0.0000 0.0422
|
||
6 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 -0.2887 0.1075
|
||
7 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 0.2887 0.1075
|
||
8 B :g500 0.1251 0.3680 0.0847 0.0467 0.7353 -0.0000 -0.5867
|
||
10 F :dxy 0.0027 -0.0070 0.0158 0.1023 0.0040 0.0000 0.0293
|
||
11 F :dxy 0.0082 -0.0724 0.2092 1.0941 0.0599 -0.0000 0.2818
|
||
12 F :fxyz 0.0001 0.0016 -0.0042 -0.0001 0.0015 -0.0000 -0.0256
|
||
13 F :fxyz -0.0028 -0.0027 0.0150 0.0027 -0.0112 -0.0000 0.2638
|
||
14 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 -0.0004 -0.0063
|
||
15 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 0.0004 -0.0063
|
||
16 F :g500 0.0004 0.0010 -0.0045 -0.0228 -0.0005 -0.0000 -0.0096
|
||
|
||
Orbital 8 9 10
|
||
1 B :dxy -0.0022 0.1097 -0.3337
|
||
2 B :dxy -0.0100 3.2646 -4.4688
|
||
3 B :dxy 0.0166 -0.3217 0.3972
|
||
4 B :fxyz -1.1744 0.1303 0.0894
|
||
5 B :fxyz 0.6123 0.0866 0.0404
|
||
6 B :g500 -0.0223 -0.4363 0.5527
|
||
7 B :g500 -0.0223 -0.4363 0.5527
|
||
8 B :g500 0.1648 -0.1371 0.7272
|
||
9 F :dxy -0.0019 -0.0575 -0.0400
|
||
10 F :dxy -0.0311 -0.0259 -0.0166
|
||
11 F :dxy -0.1344 0.0395 0.0552
|
||
12 F :fxyz -0.0090 -0.0676 -0.0421
|
||
13 F :fxyz 0.0709 0.8380 0.5228
|
||
14 F :g500 0.0001 -0.0380 -0.0264
|
||
15 F :g500 0.0001 -0.0380 -0.0264
|
||
16 F :g500 -0.0082 -0.0347 -0.0206
|
||
|
||
Total CPU time used in SIRIUS : 2.65 seconds
|
||
Total wall time used in SIRIUS : 0.98 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:28:40 2020
|
||
Host name : nazare089.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 -26.3071
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7709
|
||
In total frozen-core per symmetry-class: 2 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 : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.4806369147650713
|
||
Iter. 1: Coupled cluster CC2 energy : -124.4802186745024670
|
||
Iter. 2: Coupled cluster CC2 energy : -124.4860597722179278
|
||
Iter. 3: Coupled cluster CC2 energy : -124.4888680177631670
|
||
Iter. 4: Coupled cluster CC2 energy : -124.4890822152889740
|
||
Iter. 5: Coupled cluster CC2 energy : -124.4891123913179314
|
||
Iter. 6: Coupled cluster CC2 energy : -124.4891521419066294
|
||
Iter. 7: Coupled cluster CC2 energy : -124.4891595485149764
|
||
Iter. 8: Coupled cluster CC2 energy : -124.4891571318083123
|
||
Iter. 9: Coupled cluster CC2 energy : -124.4891569346917208
|
||
Iter. 10: Coupled cluster CC2 energy : -124.4891568537800026
|
||
Iter. 11: Coupled cluster CC2 energy : -124.4891567744306684
|
||
Iter. 12: Coupled cluster CC2 energy : -124.4891567283748941
|
||
Iter. 13: Coupled cluster CC2 energy : -124.4891567033322559
|
||
Iter. 14: Coupled cluster CC2 energy : -124.4891566892974595
|
||
Iter. 15: Coupled cluster CC2 energy : -124.4891566856814080
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.489156685681
|
||
Final 2-norm of the CC vector function: 3.90588569D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1183543609
|
||
|
||
Total MP2 energy: -124.4806369148
|
||
|
||
Total CC2 energy: -124.4891566857
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no.166
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3086773303 8.3995374312
|
||
2 0.3153777132 8.5818641253
|
||
3 0.3584772575 9.7546623838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.180479355401232
|
||
@@ 1 2 -124.173778972476882
|
||
@@ 1 3 -124.130679428203592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1679 %
|
||
|
||
Double Excitation Contribution : 7.8321 %
|
||
|
||
||T1||/||T2|| : 3.4304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.636266 |
|
||
| 2 2 | 2 1 | 167 | | -0.223988 |
|
||
| 3 3 | 1 1 | 197 | | -0.636233 |
|
||
| 3 3 | 2 1 | 198 | | 0.223977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086054 |
|
||
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.060326 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.086050 |
|
||
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.060323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.192008
|
||
|
||
Printed all double excitations greater than 0.055972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1849 %
|
||
|
||
Double Excitation Contribution : 8.8151 %
|
||
|
||
||T1||/||T2|| : 3.2162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.256604 |
|
||
| 1 1 | 2 3 | 112 | | 0.282316 |
|
||
| 2 2 | 1 1 | 166 | | 0.563427 |
|
||
| 2 2 | 2 1 | 167 | | -0.195825 |
|
||
| 3 3 | 1 1 | 197 | | 0.563388 |
|
||
| 3 3 | 2 1 | 198 | | -0.195813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.077833 |
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.130807 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.077827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.190982
|
||
|
||
Printed all double excitations greater than 0.059381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8863 %
|
||
|
||
Double Excitation Contribution : 5.1137 %
|
||
|
||
||T1||/||T2|| : 4.3076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.821058 |
|
||
| 2 2 | 1 1 | 166 | | -0.290147 |
|
||
| 3 3 | 1 1 | 197 | | -0.290147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058358 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.046287 |
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.071328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9237
|
||
|
||
Printed all single excitations greater than 0.194819
|
||
|
||
Printed all double excitations greater than 0.045227
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no.166
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2868318338 7.8050912332
|
||
2 0.2965488317 8.0695041973
|
||
3 0.3039451900 8.2707693452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.202324851881315
|
||
@@ 1 2 -124.192607853948559
|
||
@@ 1 3 -124.185211495633411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3011 % / 0.5645 %
|
||
|
||
||T1||/||T2|| : 10.7021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.548024 |
|
||
| 1 1 | 2 3 | 112 | | 0.573333 |
|
||
| 1 1 | 3 3 | 113 | | -0.489459 |
|
||
| 2 2 | 1 1 | 166 | | 0.200086 |
|
||
| 3 3 | 1 1 | 197 | | 0.200091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.019848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.018607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3456 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3191 % / 1.3353 %
|
||
|
||
||T1||/||T2|| : 6.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.631683 |
|
||
| 2 2 | 2 1 | 167 | | -0.221000 |
|
||
| 3 3 | 1 1 | 197 | | 0.631777 |
|
||
| 3 3 | 2 1 | 198 | | -0.221022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.063514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.197328
|
||
|
||
|
||
Printed all double excitations greater than 0.032585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8670 % / 2.0964 %
|
||
|
||
||T1||/||T2|| : 5.7223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.651910 |
|
||
| 2 2 | 2 1 | 167 | | -0.226821 |
|
||
| 3 3 | 1 1 | 197 | | -0.651851 |
|
||
| 3 3 | 2 1 | 198 | | 0.226791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.073291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
|
||
Printed all double excitations greater than 0.034429
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2192603954 5.9663788623
|
||
2 0.4116228349 11.2008271087
|
||
3 0.4275243005 11.6335280010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.269896290241775
|
||
@@ 2 2 -124.077533850830307
|
||
@@ 2 3 -124.061632385144037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3595 %
|
||
|
||
Double Excitation Contribution : 3.6405 %
|
||
|
||
||T1||/||T2|| : 5.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.911675 |
|
||
| 2 1 | 2 3 | 64 | | -0.295005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.041403 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.048305 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.047882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9345 %
|
||
|
||
Double Excitation Contribution : 4.0655 %
|
||
|
||
||T1||/||T2|| : 4.8577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.221104 |
|
||
| 2 1 | 1 3 | 63 | | 0.350025 |
|
||
| 2 1 | 2 3 | 64 | | 0.857155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.040484 |
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089099 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044759 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.043062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5049 %
|
||
|
||
Double Excitation Contribution : 7.4951 %
|
||
|
||
||T1||/||T2|| : 3.5131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 94 | | 0.527515 |
|
||
| 1 2 | 2 1 | 95 | | 0.435897 |
|
||
| 2 1 | 1 2 | 32 | | -0.580947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.068467 |
|
||
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.055743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9020
|
||
|
||
Printed all single excitations greater than 0.192359
|
||
|
||
Printed all double excitations greater than 0.054754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1136153251 3.0916302647
|
||
2 0.3883428303 10.5673459598
|
||
3 0.4098805823 11.1534180060
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.375541360534257
|
||
@@ 2 2 -124.100813855407523
|
||
@@ 2 3 -124.079276103350324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 0.2910 %
|
||
|
||
||T1||/||T2|| : 16.1538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.897264 |
|
||
| 2 1 | 2 3 | 64 | | -0.412951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.012998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199618
|
||
|
||
|
||
Printed all double excitations greater than 0.012357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6449 % / 1.4949 %
|
||
|
||
||T1||/||T2|| : 6.7625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.781386 |
|
||
| 2 1 | 2 2 | 33 | | 0.291740 |
|
||
| 2 1 | 1 3 | 63 | | 0.239840 |
|
||
| 2 1 | 2 3 | 64 | | 0.430902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.029732 |
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036845 |
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039781 |
|
||
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.029759 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.039358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3524 % / 1.0363 %
|
||
|
||
||T1||/||T2|| : 8.4267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 94 | | 0.219734 |
|
||
| 2 1 | 1 2 | 32 | | 0.391034 |
|
||
| 2 1 | 1 3 | 63 | | 0.342001 |
|
||
| 2 1 | 2 3 | 64 | | 0.752278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2192603954 5.9663788623
|
||
2 0.4116228349 11.2008271087
|
||
3 0.4275243005 11.6335280010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.269896290241775
|
||
@@ 3 2 -124.077533850830491
|
||
@@ 3 3 -124.061632385144037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3595 %
|
||
|
||
Double Excitation Contribution : 3.6405 %
|
||
|
||
||T1||/||T2|| : 5.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.911675 |
|
||
| 3 1 | 2 3 | 64 | | -0.295005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047882 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.048305 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.041403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9345 %
|
||
|
||
Double Excitation Contribution : 4.0655 %
|
||
|
||
||T1||/||T2|| : 4.8577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.221104 |
|
||
| 3 1 | 1 3 | 63 | | 0.350025 |
|
||
| 3 1 | 2 3 | 64 | | 0.857155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.040484 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089099 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044759 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.043062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5049 %
|
||
|
||
Double Excitation Contribution : 7.4951 %
|
||
|
||
||T1||/||T2|| : 3.5131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 110 | | 0.527515 |
|
||
| 1 3 | 2 1 | 111 | | 0.435897 |
|
||
| 3 1 | 1 2 | 32 | | -0.580947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.068467 |
|
||
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.055743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9020
|
||
|
||
Printed all single excitations greater than 0.192359
|
||
|
||
Printed all double excitations greater than 0.054754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1136153251 3.0916302647
|
||
2 0.3883428303 10.5673459598
|
||
3 0.4098805823 11.1534180060
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.375541360534243
|
||
@@ 3 2 -124.100813855407552
|
||
@@ 3 3 -124.079276103350452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 0.2910 %
|
||
|
||
||T1||/||T2|| : 16.1538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.897264 |
|
||
| 3 1 | 2 3 | 64 | | -0.412951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.012998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199618
|
||
|
||
|
||
Printed all double excitations greater than 0.012357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6449 % / 1.4949 %
|
||
|
||
||T1||/||T2|| : 6.7625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.781386 |
|
||
| 3 1 | 2 2 | 33 | | 0.291740 |
|
||
| 3 1 | 1 3 | 63 | | 0.239840 |
|
||
| 3 1 | 2 3 | 64 | | 0.430902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.029732 |
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039358 |
|
||
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.029759 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039781 |
|
||
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3524 % / 1.0363 %
|
||
|
||
||T1||/||T2|| : 8.4267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 110 | | 0.219734 |
|
||
| 3 1 | 1 2 | 32 | | 0.391034 |
|
||
| 3 1 | 1 3 | 63 | | 0.342001 |
|
||
| 3 1 | 2 3 | 64 | | 0.752278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3086772468 8.3995351588
|
||
2 0.3098940528 8.4326461362
|
||
3 0.5315177719 14.4633343054
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.180479438907483
|
||
@@ 4 2 -124.179262632840093
|
||
@@ 4 3 -123.957638913786880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7415 %
|
||
|
||
Double Excitation Contribution : 9.2585 %
|
||
|
||
||T1||/||T2|| : 3.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.631307 |
|
||
| 2 3 | 2 1 | 81 | | -0.222241 |
|
||
| 3 2 | 1 1 | 49 | | 0.631307 |
|
||
| 3 2 | 2 1 | 50 | | -0.222241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.088922 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.081843 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.081843 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.190517
|
||
|
||
Printed all double excitations greater than 0.060855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3544 %
|
||
|
||
Double Excitation Contribution : 8.6456 %
|
||
|
||
||T1||/||T2|| : 3.2506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.633638 |
|
||
| 2 3 | 2 1 | 81 | | -0.221630 |
|
||
| 3 2 | 1 1 | 49 | | -0.633638 |
|
||
| 3 2 | 2 1 | 50 | | 0.221630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.078778 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.078778 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.078778 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.078778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.191159
|
||
|
||
Printed all double excitations greater than 0.058807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2372 %
|
||
|
||
Double Excitation Contribution : 8.7628 %
|
||
|
||
||T1||/||T2|| : 3.2267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.219538 |
|
||
| 2 3 | 2 1 | 81 | | 0.599367 |
|
||
| 3 2 | 1 1 | 49 | | 0.219538 |
|
||
| 3 2 | 2 1 | 50 | | 0.599367 |
|
||
| 4 1 | 1 3 | 33 | | -0.280078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.082209 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.073912 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.073912 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.082209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.191036
|
||
|
||
Printed all double excitations greater than 0.059204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3039455877 8.2707801670
|
||
2 0.3094884740 8.4216097733
|
||
3 0.5320469505 14.4777339876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.185211097937056
|
||
@@ 4 2 -124.179668211726707
|
||
@@ 4 3 -123.957109735188865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8670 % / 2.0964 %
|
||
|
||
||T1||/||T2|| : 5.7223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.651879 |
|
||
| 2 3 | 2 1 | 81 | | -0.226813 |
|
||
| 3 2 | 1 1 | 49 | | 0.651879 |
|
||
| 3 2 | 2 1 | 50 | | -0.226813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038475 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034816 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034816 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
|
||
Printed all double excitations greater than 0.034429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8953 % / 2.3111 %
|
||
|
||
||T1||/||T2|| : 5.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.652571 |
|
||
| 2 3 | 2 1 | 81 | | -0.227034 |
|
||
| 3 2 | 1 1 | 49 | | -0.652571 |
|
||
| 3 2 | 2 1 | 50 | | 0.227034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.044201 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.036873 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.036873 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
|
||
Printed all double excitations greater than 0.035813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7136 % / 1.5465 %
|
||
|
||
||T1||/||T2|| : 6.5762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 81 | | -0.487169 |
|
||
| 3 2 | 2 1 | 50 | | -0.487169 |
|
||
| 4 1 | 1 3 | 33 | | 0.660761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.033396 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.033396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.197727
|
||
|
||
|
||
Printed all double excitations greater than 0.030067
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.4891566856814080
|
||
Iter. 1: Coupled cluster CCSD energy : -124.4760584744494309
|
||
Iter. 2: Coupled cluster CCSD energy : -124.4849011558962104
|
||
Iter. 3: Coupled cluster CCSD energy : -124.4897848991363816
|
||
Iter. 4: Coupled cluster CCSD energy : -124.4890851977283575
|
||
Iter. 5: Coupled cluster CCSD energy : -124.4891661271197734
|
||
Iter. 6: Coupled cluster CCSD energy : -124.4891039695901327
|
||
Iter. 7: Coupled cluster CCSD energy : -124.4890854288470905
|
||
Iter. 8: Coupled cluster CCSD energy : -124.4890816491271437
|
||
Iter. 9: Coupled cluster CCSD energy : -124.4890821118194566
|
||
Iter. 10: Coupled cluster CCSD energy : -124.4890809327330601
|
||
Iter. 11: Coupled cluster CCSD energy : -124.4890809415117019
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.489080941512
|
||
Final 2-norm of the CC vector function: 9.79605577D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1183543609
|
||
|
||
Total RSTAR energy: -124.4891566857
|
||
|
||
Total CCSD energy: -124.4890809415
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
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 0.3291745132 8.9572941500
|
||
2 0.3417814624 9.3003466885
|
||
3 0.3717146336 10.1148697125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.159906428341429
|
||
@@ 1 2 -124.147299479138681
|
||
@@ 1 3 -124.117366307869645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5937 %
|
||
|
||
Double Excitation Contribution : 9.4063 %
|
||
|
||
||T1||/||T2|| : 3.1034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.629122 |
|
||
| 2 2 | 2 1 | 167 | | -0.218735 |
|
||
| 3 3 | 1 1 | 197 | | -0.629122 |
|
||
| 3 3 | 2 1 | 198 | | 0.218735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.078500 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.070563 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.078500 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.070563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.190361
|
||
|
||
Printed all double excitations greater than 0.061340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9996 %
|
||
|
||
Double Excitation Contribution : 6.0004 %
|
||
|
||
||T1||/||T2|| : 3.9580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.392466 |
|
||
| 1 1 | 2 3 | 112 | | 0.627395 |
|
||
| 1 1 | 3 3 | 113 | | -0.260462 |
|
||
| 2 2 | 1 1 | 166 | | 0.367934 |
|
||
| 3 3 | 1 1 | 197 | | 0.367934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057469 |
|
||
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.049908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2555 %
|
||
|
||
Double Excitation Contribution : 9.7445 %
|
||
|
||
||T1||/||T2|| : 3.0434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.535900 |
|
||
| 1 1 | 2 3 | 112 | | 0.615780 |
|
||
| 2 2 | 1 1 | 166 | | -0.295817 |
|
||
| 3 3 | 1 1 | 197 | | -0.295817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.072505 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.119431 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.072505 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.119431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.190006
|
||
|
||
Printed all double excitations greater than 0.062432
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
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 0.2939883493 7.9998299266
|
||
2 0.3136495951 8.5348396408
|
||
3 0.3245371940 8.8311062768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.195092592191529
|
||
@@ 1 2 -124.175431346367461
|
||
@@ 1 3 -124.164543747493610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1961 % / 0.7939 %
|
||
|
||
||T1||/||T2|| : 10.0008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.562627 |
|
||
| 1 1 | 2 3 | 112 | | 0.605153 |
|
||
| 1 1 | 3 3 | 113 | | -0.515129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9348 % / 1.3955 %
|
||
|
||
||T1||/||T2|| : 6.4739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.648083 |
|
||
| 2 2 | 2 1 | 167 | | -0.224302 |
|
||
| 3 3 | 1 1 | 197 | | 0.648083 |
|
||
| 3 3 | 2 1 | 198 | | -0.224303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.038201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.197656
|
||
|
||
|
||
Printed all double excitations greater than 0.030531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6788 % / 1.7740 %
|
||
|
||
||T1||/||T2|| : 6.3064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.652027 |
|
||
| 2 2 | 2 1 | 167 | | -0.224601 |
|
||
| 3 3 | 1 1 | 197 | | -0.652027 |
|
||
| 3 3 | 2 1 | 198 | | 0.224601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.197532
|
||
|
||
|
||
Printed all double excitations greater than 0.031322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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 0.2218807973 6.0376836240
|
||
2 0.4151799612 11.2976214415
|
||
3 0.4378373665 11.9141608019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.267200144216659
|
||
@@ 2 2 -124.073900980275425
|
||
@@ 2 3 -124.051243574989357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2424 %
|
||
|
||
Double Excitation Contribution : 5.7576 %
|
||
|
||
||T1||/||T2|| : 4.0458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.901716 |
|
||
| 2 1 | 2 3 | 64 | | -0.299323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052562 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.095109 |
|
||
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052758 |
|
||
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.194157
|
||
|
||
Printed all double excitations greater than 0.047990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8459 %
|
||
|
||
Double Excitation Contribution : 8.1541 %
|
||
|
||
||T1||/||T2|| : 3.3562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.205466 |
|
||
| 2 1 | 1 3 | 63 | | 0.336877 |
|
||
| 2 1 | 2 3 | 64 | | 0.845488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.151782 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093710 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080267 |
|
||
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.069345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9014 %
|
||
|
||
Double Excitation Contribution : 10.0986 %
|
||
|
||
||T1||/||T2|| : 2.9837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 94 | | 0.406594 |
|
||
| 1 2 | 2 1 | 95 | | 0.396820 |
|
||
| 1 2 | 3 1 | 96 | | -0.208821 |
|
||
| 2 1 | 1 2 | 32 | | -0.655356 |
|
||
| 2 1 | 2 2 | 33 | | 0.214548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083281 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084807 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.090176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9296
|
||
|
||
Printed all single excitations greater than 0.189633
|
||
|
||
Printed all double excitations greater than 0.063557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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 0.1207989492 3.2871066179
|
||
2 0.3984115929 10.8413309272
|
||
3 0.4166149536 11.3366695703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.368281992346908
|
||
@@ 2 2 -124.090669348643516
|
||
@@ 2 3 -124.072465987899790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0814 % / 0.4759 %
|
||
|
||
||T1||/||T2|| : 13.3584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.896402 |
|
||
| 2 1 | 2 3 | 64 | | -0.412340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021597 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4683 % / 1.7053 %
|
||
|
||
||T1||/||T2|| : 6.7086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.753209 |
|
||
| 2 1 | 2 2 | 33 | | 0.292795 |
|
||
| 2 1 | 1 3 | 63 | | 0.259977 |
|
||
| 2 1 | 2 3 | 64 | | 0.454765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.041903 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197814
|
||
|
||
|
||
Printed all double excitations greater than 0.029487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2549 % / 1.6607 %
|
||
|
||
||T1||/||T2|| : 7.1557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.441645 |
|
||
| 2 1 | 1 3 | 63 | | 0.328465 |
|
||
| 2 1 | 2 3 | 64 | | 0.743650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.041834 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9267
|
||
|
||
|
||
Printed all single excitations greater than 0.198075
|
||
|
||
|
||
Printed all double excitations greater than 0.027681
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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 0.2218807973 6.0376836240
|
||
2 0.4151799612 11.2976214415
|
||
3 0.4378373665 11.9141608019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.267200144216659
|
||
@@ 3 2 -124.073900980275411
|
||
@@ 3 3 -124.051243574989343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2424 %
|
||
|
||
Double Excitation Contribution : 5.7576 %
|
||
|
||
||T1||/||T2|| : 4.0458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.901716 |
|
||
| 3 1 | 2 3 | 64 | | -0.299323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052562 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.095109 |
|
||
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052758 |
|
||
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.194157
|
||
|
||
Printed all double excitations greater than 0.047990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8459 %
|
||
|
||
Double Excitation Contribution : 8.1541 %
|
||
|
||
||T1||/||T2|| : 3.3562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.205466 |
|
||
| 3 1 | 1 3 | 63 | | 0.336877 |
|
||
| 3 1 | 2 3 | 64 | | 0.845488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.151782 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093710 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080267 |
|
||
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.069345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9014 %
|
||
|
||
Double Excitation Contribution : 10.0986 %
|
||
|
||
||T1||/||T2|| : 2.9837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 110 | | 0.406594 |
|
||
| 1 3 | 2 1 | 111 | | 0.396820 |
|
||
| 1 3 | 3 1 | 112 | | -0.208821 |
|
||
| 3 1 | 1 2 | 32 | | -0.655356 |
|
||
| 3 1 | 2 2 | 33 | | 0.214548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083281 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084807 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9296
|
||
|
||
Printed all single excitations greater than 0.189633
|
||
|
||
Printed all double excitations greater than 0.063557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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 0.1207989492 3.2871066179
|
||
2 0.3984115929 10.8413309272
|
||
3 0.4166149536 11.3366695703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.368281992346894
|
||
@@ 3 2 -124.090669348643516
|
||
@@ 3 3 -124.072465987899790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0814 % / 0.4759 %
|
||
|
||
||T1||/||T2|| : 13.3584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.896402 |
|
||
| 3 1 | 2 3 | 64 | | -0.412340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021597 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4683 % / 1.7053 %
|
||
|
||
||T1||/||T2|| : 6.7086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.753209 |
|
||
| 3 1 | 2 2 | 33 | | 0.292795 |
|
||
| 3 1 | 1 3 | 63 | | 0.259977 |
|
||
| 3 1 | 2 3 | 64 | | 0.454765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.041903 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197814
|
||
|
||
|
||
Printed all double excitations greater than 0.029487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2549 % / 1.6607 %
|
||
|
||
||T1||/||T2|| : 7.1557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.441645 |
|
||
| 3 1 | 1 3 | 63 | | 0.328465 |
|
||
| 3 1 | 2 3 | 64 | | 0.743650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.041834 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9267
|
||
|
||
|
||
Printed all single excitations greater than 0.198075
|
||
|
||
|
||
Printed all double excitations greater than 0.027681
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
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 0.3291756453 8.9573249574
|
||
2 0.3333994172 9.0722596380
|
||
3 0.4162743795 11.3274020779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.159905296191184
|
||
@@ 4 2 -124.155681524267052
|
||
@@ 4 3 -124.072806561990319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8595 %
|
||
|
||
Double Excitation Contribution : 11.1405 %
|
||
|
||
||T1||/||T2|| : 2.8242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.623066 |
|
||
| 2 3 | 2 1 | 81 | | -0.216644 |
|
||
| 3 2 | 1 1 | 49 | | 0.623066 |
|
||
| 3 2 | 2 1 | 50 | | -0.216644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.155506 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.069884 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.069884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.188531
|
||
|
||
Printed all double excitations greater than 0.066755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8834 %
|
||
|
||
Double Excitation Contribution : 7.1166 %
|
||
|
||
||T1||/||T2|| : 3.6127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.638285 |
|
||
| 2 3 | 2 1 | 81 | | -0.220128 |
|
||
| 3 2 | 1 1 | 49 | | -0.638285 |
|
||
| 3 2 | 2 1 | 50 | | 0.220128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.053408 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.053408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.192752
|
||
|
||
Printed all double excitations greater than 0.053354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.6844 %
|
||
|
||
Double Excitation Contribution : 82.3156 %
|
||
|
||
||T1||/||T2|| : 0.4635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.132630 |
|
||
| 3 2 | 1 1 | 49 | | -0.132630 |
|
||
| 4 1 | 1 3 | 33 | | 0.352769 |
|
||
| 4 1 | 2 3 | 34 | | -0.100949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.748027 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.321994 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.321994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.084106
|
||
|
||
Printed all double excitations greater than 0.181456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
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 0.3245396294 8.8311725461
|
||
2 0.3279922646 8.9251235294
|
||
3 0.4036898156 10.9849586749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.164541312144564
|
||
@@ 4 2 -124.161088676929481
|
||
@@ 4 3 -124.085391125876114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6790 % / 1.7736 %
|
||
|
||
||T1||/||T2|| : 6.3066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.652026 |
|
||
| 2 3 | 2 1 | 81 | | -0.224599 |
|
||
| 3 2 | 1 1 | 49 | | 0.652026 |
|
||
| 3 2 | 2 1 | 50 | | -0.224599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.008616 |
|
||
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.011384 |
|
||
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011882 |
|
||
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007734 |
|
||
| 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.006406 |
|
||
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012339 |
|
||
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007975 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012339 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007975 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.006406 |
|
||
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.008616 |
|
||
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.011384 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011882 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007734 |
|
||
| 4 1 1 1 | 9 45 1 2 | 9 100 | (-) 37795 | 0.006382 |
|
||
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.008683 |
|
||
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | 0.006469 |
|
||
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.015658 |
|
||
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.017707 |
|
||
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.016197 |
|
||
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013714 |
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.030024 |
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.027680 |
|
||
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.007939 |
|
||
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.011362 |
|
||
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.014326 |
|
||
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007266 |
|
||
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.011779 |
|
||
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013772 |
|
||
| 4 1 1 1 | 3 46 2 2 | 19 101 | (-) 37915 | -0.006718 |
|
||
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.010140 |
|
||
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.013133 |
|
||
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.011285 |
|
||
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009398 |
|
||
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | -0.008479 |
|
||
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006849 |
|
||
| 4 1 1 1 | 6 54 1 3 | 6 164 | (-) 44832 | 0.006382 |
|
||
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.008683 |
|
||
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | 0.006469 |
|
||
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.015658 |
|
||
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.017707 |
|
||
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.016197 |
|
||
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013714 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.030024 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.027680 |
|
||
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.007939 |
|
||
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.011362 |
|
||
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.014326 |
|
||
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007266 |
|
||
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.011779 |
|
||
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013772 |
|
||
| 4 1 1 1 | 16 55 1 3 | 16 165 | (-) 44952 | -0.006718 |
|
||
| 3 1 2 1 | 15 45 1 2 | 63 100 | (-) 37849 | 0.007441 |
|
||
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.013032 |
|
||
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.018776 |
|
||
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012672 |
|
||
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.016369 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025234 |
|
||
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.008000 |
|
||
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017305 |
|
||
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017481 |
|
||
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010993 |
|
||
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006482 |
|
||
| 3 1 2 1 | 25 46 1 2 | 73 101 | (-) 37969 | -0.007568 |
|
||
| 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | 0.008231 |
|
||
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006697 |
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008887 |
|
||
| 3 1 2 1 | 12 54 1 3 | 60 164 | (-) 44886 | 0.007441 |
|
||
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.013032 |
|
||
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.018776 |
|
||
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012672 |
|
||
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.016369 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.020494 |
|
||
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.007214 |
|
||
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013894 |
|
||
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012755 |
|
||
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008870 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.020494 |
|
||
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.007214 |
|
||
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009662 |
|
||
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013894 |
|
||
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009901 |
|
||
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012755 |
|
||
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.007007 |
|
||
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008870 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007859 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.025234 |
|
||
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.008000 |
|
||
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017305 |
|
||
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017481 |
|
||
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010993 |
|
||
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006482 |
|
||
| 2 1 3 1 | 22 55 1 3 | 101 165 | (-) 45037 | -0.007568 |
|
||
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.010140 |
|
||
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.013133 |
|
||
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.011285 |
|
||
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009398 |
|
||
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | -0.008479 |
|
||
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006849 |
|
||
| 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | 0.008231 |
|
||
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006697 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007859 |
|
||
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009662 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008887 |
|
||
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009901 |
|
||
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.197532
|
||
|
||
|
||
Printed all double excitations greater than 0.006264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7145 % / 3.3230 %
|
||
|
||
||T1||/||T2|| : 4.8752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.648598 |
|
||
| 2 3 | 2 1 | 81 | | -0.224018 |
|
||
| 3 2 | 1 1 | 49 | | -0.648598 |
|
||
| 3 2 | 2 1 | 50 | | 0.224018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.093910 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.043418 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.043418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.195921
|
||
|
||
|
||
Printed all double excitations greater than 0.040187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9026 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8874 % / 78.2100 %
|
||
|
||
||T1||/||T2|| : 0.4985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.297077 |
|
||
| 2 3 | 2 1 | 81 | | -0.091016 |
|
||
| 3 2 | 1 1 | 49 | | -0.297077 |
|
||
| 3 2 | 2 1 | 50 | | 0.091016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.717923 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.325020 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.325020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.089225
|
||
|
||
|
||
Printed all double excitations greater than 0.178994
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.4890809415117019
|
||
Iter. 1: Coupled cluster CC3 energy : -124.5055362744868575
|
||
Iter. 2: Coupled cluster CC3 energy : -124.5046911526542459
|
||
Iter. 3: Coupled cluster CC3 energy : -124.5054863144257098
|
||
Iter. 4: Coupled cluster CC3 energy : -124.5058556518904993
|
||
Iter. 5: Coupled cluster CC3 energy : -124.5058228628969346
|
||
Iter. 6: Coupled cluster CC3 energy : -124.5058022391739314
|
||
Iter. 7: Coupled cluster CC3 energy : -124.5058085843680971
|
||
Iter. 8: Coupled cluster CC3 energy : -124.5058071066836902
|
||
Iter. 9: Coupled cluster CC3 energy : -124.5058069989209457
|
||
Iter. 10: Coupled cluster CC3 energy : -124.5058070393423861
|
||
Iter. 11: Coupled cluster CC3 energy : -124.5058069947935593
|
||
Iter. 12: Coupled cluster CC3 energy : -124.5058069770660722
|
||
Iter. 13: Coupled cluster CC3 energy : -124.5058069700008900
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.505806970001
|
||
Final 2-norm of the CC vector function: 1.09117392D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1183543609
|
||
|
||
Total RSTAR energy: -124.4890809415
|
||
|
||
Total CC3 energy: -124.5058069700
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
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= 0.371715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3151104687 8.5745920313
|
||
2 0.3261766158 8.8757172138
|
||
3 0.3613043265 9.8315908464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.190696501340440
|
||
@@ 1 2 -124.179630354164644
|
||
@@ 1 3 -124.144502643453592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6766 %
|
||
|
||
Double Excitation Contribution : 15.3234 %
|
||
|
||
||T1||/||T2|| : 2.3507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.604445 |
|
||
| 2 2 | 2 1 | 167 | | -0.221697 |
|
||
| 3 3 | 1 1 | 197 | | -0.604445 |
|
||
| 3 3 | 2 1 | 198 | | 0.221697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.093209 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.093209 |
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.096031 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084087 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.096031 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.084087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.184040
|
||
|
||
Printed all double excitations greater than 0.078290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7031 %
|
||
|
||
Double Excitation Contribution : 11.2969 %
|
||
|
||
||T1||/||T2|| : 2.8021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.425982 |
|
||
| 1 1 | 2 3 | 112 | | 0.489814 |
|
||
| 1 1 | 3 3 | 113 | | -0.236407 |
|
||
| 2 2 | 1 1 | 166 | | 0.411906 |
|
||
| 3 3 | 1 1 | 197 | | 0.411906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.067405 |
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.118618 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.067405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9164
|
||
|
||
Printed all single excitations greater than 0.188365
|
||
|
||
Printed all double excitations greater than 0.067222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9539 %
|
||
|
||
Double Excitation Contribution : 14.0461 %
|
||
|
||
||T1||/||T2|| : 2.4737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.303171 |
|
||
| 1 1 | 2 3 | 112 | | 0.766104 |
|
||
| 2 2 | 1 1 | 166 | | -0.239097 |
|
||
| 3 3 | 1 1 | 197 | | -0.239097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081615 |
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.105317 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.140290 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.105317 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.140290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
Printed all single excitations greater than 0.185423
|
||
|
||
Printed all double excitations greater than 0.074956
|
||
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= 0.361304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315201 8.577065
|
||
2 0.326313 8.879416
|
||
3 0.361371 9.833418
|
||
|
||
Converged root to diff. -0.000067 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -124.144435493193001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7159 %
|
||
|
||
Double Excitation Contribution : 15.2841 %
|
||
|
||
||T1||/||T2|| : 2.3543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.604600 |
|
||
| 2 2 | 2 1 | 167 | | -0.221715 |
|
||
| 3 3 | 1 1 | 197 | | -0.604600 |
|
||
| 3 3 | 2 1 | 198 | | 0.221715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.092936 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.092936 |
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095966 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084045 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095966 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.084045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9377
|
||
|
||
Printed all single excitations greater than 0.184082
|
||
|
||
Printed all double excitations greater than 0.078190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7514 %
|
||
|
||
Double Excitation Contribution : 11.2486 %
|
||
|
||
||T1||/||T2|| : 2.8089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.425668 |
|
||
| 1 1 | 2 3 | 112 | | 0.490570 |
|
||
| 1 1 | 3 3 | 113 | | -0.236507 |
|
||
| 2 2 | 1 1 | 166 | | 0.411915 |
|
||
| 3 3 | 1 1 | 197 | | 0.411915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.067128 |
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.117997 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.067128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9166
|
||
|
||
Printed all single excitations greater than 0.188416
|
||
|
||
Printed all double excitations greater than 0.067078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9694 %
|
||
|
||
Double Excitation Contribution : 14.0306 %
|
||
|
||
||T1||/||T2|| : 2.4753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.303865 |
|
||
| 1 1 | 2 3 | 112 | | 0.765375 |
|
||
| 2 2 | 1 1 | 166 | | -0.239917 |
|
||
| 3 3 | 1 1 | 197 | | -0.239917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081498 |
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.105245 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.140239 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.105245 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.140239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
Printed all single excitations greater than 0.185439
|
||
|
||
Printed all double excitations greater than 0.074915
|
||
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= 0.326313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315512 8.585522
|
||
2 0.326760 8.891585
|
||
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= 0.326760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315507 8.585383
|
||
2 0.326756 8.891492
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.179050652086261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8581 %
|
||
|
||
Double Excitation Contribution : 15.1419 %
|
||
|
||
||T1||/||T2|| : 2.3673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.605186 |
|
||
| 2 2 | 2 1 | 167 | | -0.221700 |
|
||
| 3 3 | 1 1 | 197 | | -0.605186 |
|
||
| 3 3 | 2 1 | 198 | | 0.221700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.092097 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.092097 |
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095531 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.083719 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095531 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.083719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
Printed all single excitations greater than 0.184237
|
||
|
||
Printed all double excitations greater than 0.077825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9168 %
|
||
|
||
Double Excitation Contribution : 11.0832 %
|
||
|
||
||T1||/||T2|| : 2.8324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.425163 |
|
||
| 1 1 | 2 3 | 112 | | 0.493098 |
|
||
| 1 1 | 3 3 | 113 | | -0.236851 |
|
||
| 2 2 | 1 1 | 166 | | 0.411743 |
|
||
| 3 3 | 1 1 | 197 | | 0.411743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.115967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9124
|
||
|
||
Printed all single excitations greater than 0.188591
|
||
|
||
Printed all double excitations greater than 0.066583
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315608 8.588122
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315607 8.588117
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.190199479759997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9084 %
|
||
|
||
Double Excitation Contribution : 15.0916 %
|
||
|
||
||T1||/||T2|| : 2.3720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.605389 |
|
||
| 2 2 | 2 1 | 167 | | -0.221714 |
|
||
| 3 3 | 1 1 | 197 | | -0.605389 |
|
||
| 3 3 | 2 1 | 198 | | 0.221714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.091825 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.091825 |
|
||
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095314 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.083547 |
|
||
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095314 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.083547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.184292
|
||
|
||
Printed all double excitations greater than 0.077696
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
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= 0.324537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2880724758 7.8388508194
|
||
2 0.3048865097 8.2963839554
|
||
3 0.3135726730 8.5327464831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.217734494196279
|
||
@@ 1 2 -124.200920460317462
|
||
@@ 1 3 -124.192234296986214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3028 % / 1.1024 %
|
||
|
||
||T1||/||T2|| : 8.3765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.569094 |
|
||
| 1 1 | 2 3 | 112 | | 0.608304 |
|
||
| 1 1 | 3 3 | 113 | | -0.503599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010311 |
|
||
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007092 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006838 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008384 |
|
||
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007844 |
|
||
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006950 |
|
||
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006733 |
|
||
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008067 |
|
||
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007937 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009195 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009983 |
|
||
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006652 |
|
||
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005487 |
|
||
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006817 |
|
||
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004745 |
|
||
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008706 |
|
||
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007072 |
|
||
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005003 |
|
||
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004859 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021567 |
|
||
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015815 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009223 |
|
||
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013870 |
|
||
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006765 |
|
||
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
|
||
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019352 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009345 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011135 |
|
||
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007195 |
|
||
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009009 |
|
||
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008092 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009040 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011567 |
|
||
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005314 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009203 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013680 |
|
||
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006285 |
|
||
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005431 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006252 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011164 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010184 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011255 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007892 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010440 |
|
||
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005595 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010806 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012548 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006925 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010377 |
|
||
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005256 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007649 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005157 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008690 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007498 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009040 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011567 |
|
||
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005314 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009203 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013680 |
|
||
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006285 |
|
||
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005431 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006252 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011164 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010184 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011255 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007892 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010440 |
|
||
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005595 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010806 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012548 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006925 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010377 |
|
||
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005256 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007649 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005157 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008690 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007498 |
|
||
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014772 |
|
||
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006209 |
|
||
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008221 |
|
||
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 |
|
||
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009753 |
|
||
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005712 |
|
||
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014296 |
|
||
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007120 |
|
||
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007647 |
|
||
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012624 |
|
||
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012140 |
|
||
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008777 |
|
||
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005685 |
|
||
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006351 |
|
||
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005193 |
|
||
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014772 |
|
||
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006209 |
|
||
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008221 |
|
||
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 |
|
||
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009753 |
|
||
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005712 |
|
||
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014296 |
|
||
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007120 |
|
||
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007647 |
|
||
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012624 |
|
||
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012140 |
|
||
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008777 |
|
||
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005685 |
|
||
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006351 |
|
||
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.004742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6152 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0891 % / 2.2957 %
|
||
|
||
||T1||/||T2|| : 4.6697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.638063 |
|
||
| 2 2 | 2 1 | 167 | | -0.230991 |
|
||
| 3 3 | 1 1 | 197 | | 0.638063 |
|
||
| 3 3 | 2 1 | 198 | | -0.230991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.195566
|
||
|
||
|
||
Printed all double excitations greater than 0.041880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3412 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2538 % / 3.4051 %
|
||
|
||
||T1||/||T2|| : 4.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.641412 |
|
||
| 2 2 | 2 1 | 167 | | -0.231915 |
|
||
| 3 3 | 1 1 | 197 | | -0.641412 |
|
||
| 3 3 | 2 1 | 198 | | 0.231915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.195286
|
||
|
||
|
||
Printed all double excitations greater than 0.043169
|
||
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= 0.313573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288124 7.840259
|
||
2 0.304933 8.297637
|
||
3 0.313635 8.534432
|
||
|
||
Converged root to diff. -0.000062 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -124.192172363024468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 1.1014 %
|
||
|
||
||T1||/||T2|| : 8.3807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.569091 |
|
||
| 1 1 | 2 3 | 112 | | 0.608301 |
|
||
| 1 1 | 3 3 | 113 | | -0.503610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010302 |
|
||
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007089 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006834 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008381 |
|
||
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007839 |
|
||
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006944 |
|
||
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 |
|
||
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008066 |
|
||
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007932 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009188 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009980 |
|
||
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006647 |
|
||
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 |
|
||
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006813 |
|
||
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004743 |
|
||
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008705 |
|
||
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007069 |
|
||
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005002 |
|
||
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004858 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021561 |
|
||
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015811 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 |
|
||
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013868 |
|
||
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006764 |
|
||
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
|
||
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019350 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009344 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011133 |
|
||
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007194 |
|
||
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009007 |
|
||
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008091 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009024 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011548 |
|
||
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005308 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009187 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013659 |
|
||
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006279 |
|
||
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005426 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006242 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011151 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010177 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011245 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007886 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010429 |
|
||
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005590 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010800 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012540 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006919 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010368 |
|
||
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005252 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007647 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005157 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008686 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007494 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009024 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011548 |
|
||
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005308 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009187 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013659 |
|
||
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006279 |
|
||
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005426 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006242 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011151 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010177 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011245 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007886 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010429 |
|
||
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005590 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010800 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012540 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006919 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010368 |
|
||
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005252 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007647 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005157 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008686 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007494 |
|
||
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014761 |
|
||
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006206 |
|
||
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008220 |
|
||
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 |
|
||
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009748 |
|
||
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005711 |
|
||
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014293 |
|
||
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007119 |
|
||
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007646 |
|
||
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012615 |
|
||
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012132 |
|
||
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008771 |
|
||
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005683 |
|
||
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006348 |
|
||
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005190 |
|
||
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014761 |
|
||
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006206 |
|
||
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008220 |
|
||
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 |
|
||
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009748 |
|
||
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005711 |
|
||
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014293 |
|
||
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007119 |
|
||
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007646 |
|
||
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012615 |
|
||
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012132 |
|
||
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008771 |
|
||
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005683 |
|
||
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006348 |
|
||
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.004739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6305 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0789 % / 2.2907 %
|
||
|
||
||T1||/||T2|| : 4.6782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.638119 |
|
||
| 2 2 | 2 1 | 167 | | -0.231002 |
|
||
| 3 3 | 1 1 | 197 | | 0.638119 |
|
||
| 3 3 | 2 1 | 198 | | -0.231002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.195582
|
||
|
||
|
||
Printed all double excitations greater than 0.041807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2497 % / 3.3929 %
|
||
|
||
||T1||/||T2|| : 4.5321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.641480 |
|
||
| 2 2 | 2 1 | 167 | | -0.231902 |
|
||
| 3 3 | 1 1 | 197 | | -0.641480 |
|
||
| 3 3 | 2 1 | 198 | | 0.231902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
|
||
Printed all double excitations greater than 0.043093
|
||
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= 0.304933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288152 7.841006
|
||
2 0.304975 8.298791
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.200832014802202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 1.1014 %
|
||
|
||
||T1||/||T2|| : 8.3808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.569092 |
|
||
| 1 1 | 2 3 | 112 | | 0.608300 |
|
||
| 1 1 | 3 3 | 113 | | -0.503609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010302 |
|
||
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007089 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006834 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008381 |
|
||
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007839 |
|
||
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006944 |
|
||
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 |
|
||
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008066 |
|
||
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007932 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009188 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009980 |
|
||
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006647 |
|
||
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 |
|
||
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006813 |
|
||
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004743 |
|
||
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008705 |
|
||
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007069 |
|
||
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005002 |
|
||
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004858 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021562 |
|
||
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015811 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 |
|
||
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013868 |
|
||
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006764 |
|
||
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
|
||
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019350 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009344 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011133 |
|
||
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007194 |
|
||
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009007 |
|
||
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008091 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009024 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011548 |
|
||
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005308 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009188 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013658 |
|
||
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006278 |
|
||
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005426 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006244 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011149 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010176 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011247 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007885 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010430 |
|
||
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005591 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010798 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012541 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006919 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010369 |
|
||
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005252 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007645 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005159 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008685 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007495 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009024 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011548 |
|
||
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005308 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009188 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013658 |
|
||
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006278 |
|
||
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005426 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006244 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011149 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010176 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011247 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007885 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010430 |
|
||
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005591 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010798 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012541 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006919 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010369 |
|
||
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005252 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007645 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005159 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008685 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007495 |
|
||
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014761 |
|
||
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006206 |
|
||
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008220 |
|
||
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 |
|
||
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009748 |
|
||
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005711 |
|
||
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014293 |
|
||
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007119 |
|
||
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007646 |
|
||
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012615 |
|
||
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012132 |
|
||
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008772 |
|
||
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005682 |
|
||
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006348 |
|
||
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005191 |
|
||
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014761 |
|
||
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006206 |
|
||
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008220 |
|
||
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 |
|
||
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009748 |
|
||
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005711 |
|
||
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014293 |
|
||
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007119 |
|
||
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007646 |
|
||
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012615 |
|
||
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012132 |
|
||
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008772 |
|
||
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005682 |
|
||
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006348 |
|
||
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.004739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6432 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0706 % / 2.2863 %
|
||
|
||
||T1||/||T2|| : 4.6853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 166 | | 0.638173 |
|
||
| 2 2 | 2 1 | 167 | | -0.230988 |
|
||
| 3 3 | 1 1 | 197 | | 0.638173 |
|
||
| 3 3 | 2 1 | 198 | | -0.230988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.074867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.195595
|
||
|
||
|
||
Printed all double excitations greater than 0.041746
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288260 7.843953
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288260 7.843944
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.217547337008725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3006 % / 1.0968 %
|
||
|
||
||T1||/||T2|| : 8.4002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.569062 |
|
||
| 1 1 | 2 3 | 112 | | 0.608252 |
|
||
| 1 1 | 3 3 | 113 | | -0.503745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010290 |
|
||
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007090 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006825 |
|
||
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008376 |
|
||
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007827 |
|
||
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006935 |
|
||
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 |
|
||
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008061 |
|
||
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007914 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009175 |
|
||
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009974 |
|
||
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006636 |
|
||
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 |
|
||
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006796 |
|
||
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008696 |
|
||
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007057 |
|
||
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.004994 |
|
||
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004857 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021541 |
|
||
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015793 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 |
|
||
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013860 |
|
||
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006760 |
|
||
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
|
||
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019339 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009341 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011128 |
|
||
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007193 |
|
||
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.008998 |
|
||
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008089 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008972 |
|
||
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011487 |
|
||
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005281 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009136 |
|
||
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013592 |
|
||
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006248 |
|
||
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005416 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006216 |
|
||
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011112 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010118 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011175 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007843 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010375 |
|
||
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005568 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010741 |
|
||
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012471 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006880 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010315 |
|
||
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005229 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007616 |
|
||
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005140 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008662 |
|
||
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007476 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008972 |
|
||
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011487 |
|
||
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005281 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009136 |
|
||
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013592 |
|
||
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006248 |
|
||
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005416 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006216 |
|
||
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011112 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010118 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011175 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007843 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010375 |
|
||
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005568 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010741 |
|
||
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012471 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006880 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010315 |
|
||
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005229 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007616 |
|
||
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005140 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008662 |
|
||
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007476 |
|
||
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014699 |
|
||
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006182 |
|
||
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008217 |
|
||
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004999 |
|
||
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009718 |
|
||
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005709 |
|
||
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014284 |
|
||
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007117 |
|
||
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007643 |
|
||
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012550 |
|
||
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012074 |
|
||
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008739 |
|
||
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005654 |
|
||
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006320 |
|
||
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005176 |
|
||
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014699 |
|
||
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006182 |
|
||
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008217 |
|
||
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004999 |
|
||
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009718 |
|
||
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005709 |
|
||
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014284 |
|
||
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007117 |
|
||
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007643 |
|
||
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012550 |
|
||
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012074 |
|
||
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008739 |
|
||
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005654 |
|
||
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006320 |
|
||
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198598
|
||
|
||
|
||
Printed all double excitations greater than 0.004728
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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= 0.437837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2195394261 5.9739716718
|
||
2 0.4041288588 10.9969056463
|
||
3 0.4234865963 11.5236564784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.286267543940568
|
||
@@ 2 2 -124.101678111232232
|
||
@@ 2 3 -124.082320373749539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0232 %
|
||
|
||
Double Excitation Contribution : 6.9768 %
|
||
|
||
||T1||/||T2|| : 3.6515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.899028 |
|
||
| 2 1 | 2 3 | 64 | | -0.288839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056236 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100952 |
|
||
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055412 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053414 |
|
||
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.192897
|
||
|
||
Printed all double excitations greater than 0.052827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7809 %
|
||
|
||
Double Excitation Contribution : 16.2191 %
|
||
|
||
||T1||/||T2|| : 2.2728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.412683 |
|
||
| 2 1 | 1 3 | 63 | | 0.305284 |
|
||
| 2 1 | 2 3 | 64 | | 0.720033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179354 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.107758 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.172521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.183064
|
||
|
||
Printed all double excitations greater than 0.080546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6131 %
|
||
|
||
Double Excitation Contribution : 19.3869 %
|
||
|
||
||T1||/||T2|| : 2.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 94 | | 0.229766 |
|
||
| 1 2 | 2 1 | 95 | | 0.264837 |
|
||
| 2 1 | 1 2 | 32 | | -0.605528 |
|
||
| 2 1 | 2 2 | 33 | | 0.195090 |
|
||
| 2 1 | 2 3 | 64 | | 0.464051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146904 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089997 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.099099 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.186310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9040
|
||
|
||
Printed all single excitations greater than 0.179570
|
||
|
||
Printed all double excitations greater than 0.088061
|
||
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= 0.423487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219584 5.975196
|
||
2 0.404279 11.001002
|
||
3 0.423625 11.527433
|
||
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= 0.423625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219584 5.975186
|
||
2 0.404278 11.000967
|
||
3 0.423624 11.527401
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -124.082182771615763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0332 %
|
||
|
||
Double Excitation Contribution : 6.9668 %
|
||
|
||
||T1||/||T2|| : 3.6543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.899046 |
|
||
| 2 1 | 2 3 | 64 | | -0.288922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056200 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100926 |
|
||
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055397 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053247 |
|
||
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.192907
|
||
|
||
Printed all double excitations greater than 0.052789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9240 %
|
||
|
||
Double Excitation Contribution : 16.0760 %
|
||
|
||
||T1||/||T2|| : 2.2848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.410666 |
|
||
| 2 1 | 1 3 | 63 | | 0.306062 |
|
||
| 2 1 | 2 3 | 64 | | 0.721966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179375 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.106572 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.170767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9253
|
||
|
||
Printed all single excitations greater than 0.183220
|
||
|
||
Printed all double excitations greater than 0.080190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6684 %
|
||
|
||
Double Excitation Contribution : 19.3316 %
|
||
|
||
||T1||/||T2|| : 2.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 94 | | 0.230851 |
|
||
| 1 2 | 2 1 | 95 | | 0.265641 |
|
||
| 2 1 | 1 2 | 32 | | -0.607700 |
|
||
| 2 1 | 2 2 | 33 | | 0.195816 |
|
||
| 2 1 | 2 3 | 64 | | 0.460747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146509 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090518 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098602 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.185666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9042
|
||
|
||
Printed all single excitations greater than 0.179631
|
||
|
||
Printed all double excitations greater than 0.087935
|
||
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= 0.404278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219644 5.976816
|
||
2 0.404475 11.006320
|
||
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= 0.404475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219643 5.976802
|
||
2 0.404473 11.006271
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -124.101333926243399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0461 %
|
||
|
||
Double Excitation Contribution : 6.9539 %
|
||
|
||
||T1||/||T2|| : 3.6579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.899069 |
|
||
| 2 1 | 2 3 | 64 | | -0.289036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056164 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100898 |
|
||
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055371 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053027 |
|
||
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.192921
|
||
|
||
Printed all double excitations greater than 0.052740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1082 %
|
||
|
||
Double Excitation Contribution : 15.8918 %
|
||
|
||
||T1||/||T2|| : 2.3006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.407840 |
|
||
| 2 1 | 1 3 | 63 | | 0.307007 |
|
||
| 2 1 | 2 3 | 64 | | 0.724552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179378 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.105004 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.168588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9258
|
||
|
||
Printed all single excitations greater than 0.183421
|
||
|
||
Printed all double excitations greater than 0.079729
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220165 5.991002
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220164 5.990972
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.285642803419947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1591 %
|
||
|
||
Double Excitation Contribution : 6.8409 %
|
||
|
||
||T1||/||T2|| : 3.6902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.899284 |
|
||
| 2 1 | 2 3 | 64 | | -0.290051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055916 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100594 |
|
||
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055150 |
|
||
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193038
|
||
|
||
Printed all double excitations greater than 0.052310
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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= 0.416615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1219001899 3.3170729039
|
||
2 0.3871713975 10.5354696532
|
||
3 0.4050666953 11.0224254769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.383906780056009
|
||
@@ 2 2 -124.118635572474162
|
||
@@ 2 3 -124.100740274685293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.6301 %
|
||
|
||
||T1||/||T2|| : 11.5131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.898762 |
|
||
| 2 1 | 2 3 | 64 | | -0.405960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024176 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7462 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7404 % / 5.5134 %
|
||
|
||
||T1||/||T2|| : 3.5757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.837414 |
|
||
| 2 1 | 2 2 | 33 | | 0.338621 |
|
||
| 2 1 | 2 3 | 64 | | 0.211182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.080666 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.097022 |
|
||
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059880 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.086664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.192610
|
||
|
||
|
||
Printed all double excitations greater than 0.053866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9071 % / 3.1385 %
|
||
|
||
||T1||/||T2|| : 4.8701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.371417 |
|
||
| 2 1 | 2 3 | 64 | | 0.867122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.065336 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.084810 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.048088 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048353 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.068127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.195913
|
||
|
||
|
||
Printed all double excitations greater than 0.040228
|
||
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= 0.405067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121917 3.317518
|
||
2 0.387313 10.539319
|
||
3 0.405192 11.025837
|
||
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= 0.405192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121916 3.317516
|
||
2 0.387313 10.539331
|
||
3 0.405192 11.025823
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -124.100615404748140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.6294 %
|
||
|
||
||T1||/||T2|| : 11.5206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.898746 |
|
||
| 2 1 | 2 3 | 64 | | -0.406003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024172 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8658 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7050 % / 5.4291 %
|
||
|
||
||T1||/||T2|| : 3.6079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.837079 |
|
||
| 2 1 | 2 2 | 33 | | 0.338436 |
|
||
| 2 1 | 2 3 | 64 | | 0.214583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.079171 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.095469 |
|
||
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059779 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.085217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.192734
|
||
|
||
|
||
Printed all double excitations greater than 0.053420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8873 % / 3.1063 %
|
||
|
||
||T1||/||T2|| : 4.9031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.371369 |
|
||
| 2 1 | 2 3 | 64 | | 0.866259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.064315 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.083868 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.047667 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048135 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.067143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.195966
|
||
|
||
|
||
Printed all double excitations greater than 0.039968
|
||
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= 0.387313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121942 3.318208
|
||
2 0.387523 10.545047
|
||
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= 0.387523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121942 3.318206
|
||
2 0.387524 10.545067
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -124.118282882952940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.6279 %
|
||
|
||
||T1||/||T2|| : 11.5347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.898729 |
|
||
| 2 1 | 2 3 | 64 | | -0.406055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024154 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0398 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6544 % / 5.3058 %
|
||
|
||
||T1||/||T2|| : 3.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.836501 |
|
||
| 2 1 | 2 2 | 33 | | 0.338193 |
|
||
| 2 1 | 2 3 | 64 | | 0.219410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.076991 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.093214 |
|
||
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059597 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.083002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.192914
|
||
|
||
|
||
Printed all double excitations greater than 0.052764
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122261 3.326880
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122260 3.326877
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.383546486460517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.6097 %
|
||
|
||
||T1||/||T2|| : 11.7167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.898419 |
|
||
| 2 1 | 2 3 | 64 | | -0.406914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023934 |
|
||
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.017008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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= 0.437837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2195394261 5.9739716718
|
||
2 0.4041288588 10.9969056463
|
||
3 0.4234865963 11.5236564784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.286267543940582
|
||
@@ 3 2 -124.101678111232388
|
||
@@ 3 3 -124.082320373749610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0232 %
|
||
|
||
Double Excitation Contribution : 6.9768 %
|
||
|
||
||T1||/||T2|| : 3.6515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.899028 |
|
||
| 3 1 | 2 3 | 64 | | -0.288839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053414 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056236 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100952 |
|
||
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055412 |
|
||
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.192897
|
||
|
||
Printed all double excitations greater than 0.052827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7809 %
|
||
|
||
Double Excitation Contribution : 16.2191 %
|
||
|
||
||T1||/||T2|| : 2.2728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.412683 |
|
||
| 3 1 | 1 3 | 63 | | 0.305284 |
|
||
| 3 1 | 2 3 | 64 | | 0.720033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179354 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.172521 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.107758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.183064
|
||
|
||
Printed all double excitations greater than 0.080546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6131 %
|
||
|
||
Double Excitation Contribution : 19.3869 %
|
||
|
||
||T1||/||T2|| : 2.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 110 | | 0.229766 |
|
||
| 1 3 | 2 1 | 111 | | 0.264837 |
|
||
| 3 1 | 1 2 | 32 | | -0.605528 |
|
||
| 3 1 | 2 2 | 33 | | 0.195090 |
|
||
| 3 1 | 2 3 | 64 | | 0.464051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146904 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089997 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.186310 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.099099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9040
|
||
|
||
Printed all single excitations greater than 0.179570
|
||
|
||
Printed all double excitations greater than 0.088061
|
||
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= 0.423487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219584 5.975196
|
||
2 0.404279 11.001002
|
||
3 0.423625 11.527433
|
||
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= 0.423625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219584 5.975186
|
||
2 0.404278 11.000967
|
||
3 0.423624 11.527401
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -124.082182771615820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0332 %
|
||
|
||
Double Excitation Contribution : 6.9668 %
|
||
|
||
||T1||/||T2|| : 3.6543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.899046 |
|
||
| 3 1 | 2 3 | 64 | | -0.288922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053247 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056200 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100926 |
|
||
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055397 |
|
||
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.192907
|
||
|
||
Printed all double excitations greater than 0.052789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9240 %
|
||
|
||
Double Excitation Contribution : 16.0760 %
|
||
|
||
||T1||/||T2|| : 2.2848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.410666 |
|
||
| 3 1 | 1 3 | 63 | | 0.306062 |
|
||
| 3 1 | 2 3 | 64 | | 0.721966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179375 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.170767 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.106572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9253
|
||
|
||
Printed all single excitations greater than 0.183220
|
||
|
||
Printed all double excitations greater than 0.080190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6684 %
|
||
|
||
Double Excitation Contribution : 19.3316 %
|
||
|
||
||T1||/||T2|| : 2.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 110 | | 0.230851 |
|
||
| 1 3 | 2 1 | 111 | | 0.265641 |
|
||
| 3 1 | 1 2 | 32 | | -0.607700 |
|
||
| 3 1 | 2 2 | 33 | | 0.195816 |
|
||
| 3 1 | 2 3 | 64 | | 0.460747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146509 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090518 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.185666 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.098602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9042
|
||
|
||
Printed all single excitations greater than 0.179631
|
||
|
||
Printed all double excitations greater than 0.087935
|
||
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= 0.404278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219644 5.976816
|
||
2 0.404475 11.006320
|
||
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= 0.404475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219643 5.976802
|
||
2 0.404473 11.006271
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -124.101333926243555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0461 %
|
||
|
||
Double Excitation Contribution : 6.9539 %
|
||
|
||
||T1||/||T2|| : 3.6579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.899069 |
|
||
| 3 1 | 2 3 | 64 | | -0.289036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053027 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056164 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100898 |
|
||
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055371 |
|
||
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.192921
|
||
|
||
Printed all double excitations greater than 0.052740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1082 %
|
||
|
||
Double Excitation Contribution : 15.8918 %
|
||
|
||
||T1||/||T2|| : 2.3006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.407840 |
|
||
| 3 1 | 1 3 | 63 | | 0.307007 |
|
||
| 3 1 | 2 3 | 64 | | 0.724552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179378 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.168588 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.105004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9258
|
||
|
||
Printed all single excitations greater than 0.183421
|
||
|
||
Printed all double excitations greater than 0.079729
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220165 5.991002
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220164 5.990972
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.285642803419947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1591 %
|
||
|
||
Double Excitation Contribution : 6.8409 %
|
||
|
||
||T1||/||T2|| : 3.6902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.899284 |
|
||
| 3 1 | 2 3 | 64 | | -0.290051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055916 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100594 |
|
||
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055150 |
|
||
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193038
|
||
|
||
Printed all double excitations greater than 0.052310
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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= 0.416615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1219001899 3.3170729039
|
||
2 0.3871713975 10.5354696532
|
||
3 0.4050666953 11.0224254769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.383906780056009
|
||
@@ 3 2 -124.118635572474190
|
||
@@ 3 3 -124.100740274685492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.6301 %
|
||
|
||
||T1||/||T2|| : 11.5131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.898762 |
|
||
| 3 1 | 2 3 | 64 | | -0.405960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024176 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7462 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7404 % / 5.5134 %
|
||
|
||
||T1||/||T2|| : 3.5757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.837414 |
|
||
| 3 1 | 2 2 | 33 | | 0.338621 |
|
||
| 3 1 | 2 3 | 64 | | 0.211182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059880 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.097022 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.080666 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.086664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.192610
|
||
|
||
|
||
Printed all double excitations greater than 0.053866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9071 % / 3.1385 %
|
||
|
||
||T1||/||T2|| : 4.8701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.371417 |
|
||
| 3 1 | 2 3 | 64 | | 0.867122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.084810 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.048088 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048353 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.065336 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.068127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.195913
|
||
|
||
|
||
Printed all double excitations greater than 0.040228
|
||
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= 0.405067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121917 3.317518
|
||
2 0.387313 10.539319
|
||
3 0.405192 11.025837
|
||
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= 0.405192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121916 3.317516
|
||
2 0.387313 10.539331
|
||
3 0.405192 11.025823
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -124.100615404748325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.6294 %
|
||
|
||
||T1||/||T2|| : 11.5206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.898746 |
|
||
| 3 1 | 2 3 | 64 | | -0.406003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024172 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8658 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7050 % / 5.4291 %
|
||
|
||
||T1||/||T2|| : 3.6079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.837079 |
|
||
| 3 1 | 2 2 | 33 | | 0.338436 |
|
||
| 3 1 | 2 3 | 64 | | 0.214583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059779 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.095469 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.079171 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.085217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.192734
|
||
|
||
|
||
Printed all double excitations greater than 0.053420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8873 % / 3.1063 %
|
||
|
||
||T1||/||T2|| : 4.9031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.371369 |
|
||
| 3 1 | 2 3 | 64 | | 0.866259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.083868 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.047667 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048135 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.064315 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.067143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.195966
|
||
|
||
|
||
Printed all double excitations greater than 0.039968
|
||
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= 0.387313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121942 3.318208
|
||
2 0.387523 10.545047
|
||
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= 0.387523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121942 3.318206
|
||
2 0.387524 10.545067
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -124.118282882952968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.6279 %
|
||
|
||
||T1||/||T2|| : 11.5347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.898729 |
|
||
| 3 1 | 2 3 | 64 | | -0.406055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024154 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0398 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6544 % / 5.3058 %
|
||
|
||
||T1||/||T2|| : 3.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.836501 |
|
||
| 3 1 | 2 2 | 33 | | 0.338193 |
|
||
| 3 1 | 2 3 | 64 | | 0.219410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059597 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.093214 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.076991 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.083002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.192914
|
||
|
||
|
||
Printed all double excitations greater than 0.052764
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122261 3.326880
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122260 3.326877
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.383546486460517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.6097 %
|
||
|
||
||T1||/||T2|| : 11.7167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.898419 |
|
||
| 3 1 | 2 3 | 64 | | -0.406914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023934 |
|
||
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.017008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
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= 0.416274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3146905107 8.5631643938
|
||
2 0.3194990311 8.6940108904
|
||
3 0.3800048503 10.3404579844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.191116459304524
|
||
@@ 4 2 -124.186307938885676
|
||
@@ 4 3 -124.125802119656470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4108 %
|
||
|
||
Double Excitation Contribution : 18.5892 %
|
||
|
||
||T1||/||T2|| : 2.0927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.592577 |
|
||
| 2 3 | 2 1 | 81 | | -0.217617 |
|
||
| 3 2 | 1 1 | 49 | | 0.592577 |
|
||
| 3 2 | 2 1 | 50 | | -0.217617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.190002 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.095701 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089612 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089612 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.095701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9314
|
||
|
||
Printed all single excitations greater than 0.180456
|
||
|
||
Printed all double excitations greater than 0.086230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4506 %
|
||
|
||
Double Excitation Contribution : 13.5494 %
|
||
|
||
||T1||/||T2|| : 2.5259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.612151 |
|
||
| 2 3 | 2 1 | 81 | | -0.223318 |
|
||
| 3 2 | 1 1 | 49 | | -0.612151 |
|
||
| 3 2 | 2 1 | 50 | | 0.223318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.074527 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.074527 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.090750 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.090750 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.090750 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.090750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.185958
|
||
|
||
Printed all double excitations greater than 0.073619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4401 %
|
||
|
||
Double Excitation Contribution : 86.5599 %
|
||
|
||
||T1||/||T2|| : 0.3940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.150153 |
|
||
| 3 2 | 1 1 | 49 | | -0.150153 |
|
||
| 4 1 | 1 3 | 33 | | 0.269041 |
|
||
| 4 1 | 2 3 | 34 | | -0.088196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.774055 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.323974 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.323974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.073322
|
||
|
||
Printed all double excitations greater than 0.186075
|
||
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= 0.380005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315035 8.572550
|
||
2 0.319811 8.702492
|
||
3 0.380629 10.357449
|
||
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= 0.380629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315031 8.572428
|
||
2 0.319802 8.702258
|
||
3 0.380619 10.357161
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -124.125188291048502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6177 %
|
||
|
||
Double Excitation Contribution : 18.3823 %
|
||
|
||
||T1||/||T2|| : 2.1071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.593406 |
|
||
| 2 3 | 2 1 | 81 | | -0.217707 |
|
||
| 3 2 | 1 1 | 49 | | 0.593406 |
|
||
| 3 2 | 2 1 | 50 | | -0.217707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.188907 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.094792 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088689 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.088689 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.094792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.180685
|
||
|
||
Printed all double excitations greater than 0.085749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6193 %
|
||
|
||
Double Excitation Contribution : 13.3807 %
|
||
|
||
||T1||/||T2|| : 2.5443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.612813 |
|
||
| 2 3 | 2 1 | 81 | | -0.223342 |
|
||
| 3 2 | 1 1 | 49 | | -0.612813 |
|
||
| 3 2 | 2 1 | 50 | | 0.223342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.074099 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.074099 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.089730 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089730 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.089730 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.089730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.186139
|
||
|
||
Printed all double excitations greater than 0.073159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4957 %
|
||
|
||
Double Excitation Contribution : 86.5043 %
|
||
|
||
||T1||/||T2|| : 0.3950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.150020 |
|
||
| 3 2 | 1 1 | 49 | | -0.150020 |
|
||
| 4 1 | 1 3 | 33 | | 0.270215 |
|
||
| 4 1 | 2 3 | 34 | | -0.088416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.773870 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.324102 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.324102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.073473
|
||
|
||
Printed all double excitations greater than 0.186015
|
||
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= 0.319802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315566 8.586981
|
||
2 0.320292 8.715602
|
||
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= 0.320292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315563 8.586895
|
||
2 0.320290 8.715524
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.185517336159961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9405 %
|
||
|
||
Double Excitation Contribution : 18.0595 %
|
||
|
||
||T1||/||T2|| : 2.1301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.594711 |
|
||
| 2 3 | 2 1 | 81 | | -0.217832 |
|
||
| 3 2 | 1 1 | 49 | | 0.594711 |
|
||
| 3 2 | 2 1 | 50 | | -0.217832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.187150 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.093378 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087251 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087251 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9327
|
||
|
||
Printed all single excitations greater than 0.181042
|
||
|
||
Printed all double excitations greater than 0.084993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8884 %
|
||
|
||
Double Excitation Contribution : 13.1116 %
|
||
|
||
||T1||/||T2|| : 2.5743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.613877 |
|
||
| 2 3 | 2 1 | 81 | | -0.223362 |
|
||
| 3 2 | 1 1 | 49 | | -0.613877 |
|
||
| 3 2 | 2 1 | 50 | | 0.223362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.073419 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.073419 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.088113 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088113 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.088113 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
Printed all single excitations greater than 0.186428
|
||
|
||
Printed all double excitations greater than 0.072420
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315603 8.587981
|
||
|
||
Converged root to diff. -0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.190204454746265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9580 %
|
||
|
||
Double Excitation Contribution : 18.0420 %
|
||
|
||
||T1||/||T2|| : 2.1313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.594777 |
|
||
| 2 3 | 2 1 | 81 | | -0.217849 |
|
||
| 3 2 | 1 1 | 49 | | 0.594777 |
|
||
| 3 2 | 2 1 | 50 | | -0.217849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.187112 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.093279 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087152 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087152 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.181061
|
||
|
||
Printed all double excitations greater than 0.084952
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
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= 0.403690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3130477833 8.5184635076
|
||
2 0.3134505689 8.5294238604
|
||
3 0.3557099099 9.6793590249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.192759186696065
|
||
@@ 4 2 -124.192356401129331
|
||
@@ 4 3 -124.150097060127038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2077 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2844 % / 3.5079 %
|
||
|
||
||T1||/||T2|| : 4.4572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.640821 |
|
||
| 2 3 | 2 1 | 81 | | -0.232161 |
|
||
| 3 2 | 1 1 | 49 | | 0.640821 |
|
||
| 3 2 | 2 1 | 50 | | -0.232161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045967 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.195149
|
||
|
||
|
||
Printed all double excitations greater than 0.043783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4567 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4618 % / 7.0815 %
|
||
|
||
||T1||/||T2|| : 3.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.629658 |
|
||
| 2 3 | 2 1 | 81 | | -0.229185 |
|
||
| 3 2 | 1 1 | 49 | | -0.629658 |
|
||
| 3 2 | 2 1 | 50 | | 0.229185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.152103 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.068940 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.068940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.191266
|
||
|
||
|
||
Printed all double excitations greater than 0.058458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9773 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5747 % / 61.4480 %
|
||
|
||
||T1||/||T2|| : 0.7334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.389735 |
|
||
| 2 3 | 2 1 | 81 | | -0.138472 |
|
||
| 3 2 | 1 1 | 49 | | -0.389735 |
|
||
| 3 2 | 2 1 | 50 | | 0.138472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.626475 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.278791 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.278791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.118283
|
||
|
||
|
||
Printed all double excitations greater than 0.161273
|
||
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= 0.355710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313375 8.527360
|
||
2 0.313906 8.541826
|
||
3 0.356778 9.708436
|
||
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= 0.356778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313384 8.527615
|
||
2 0.313912 8.541980
|
||
3 0.356757 9.707859
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -124.149049688225418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2902 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2648 % / 3.4451 %
|
||
|
||
||T1||/||T2|| : 4.4980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.641183 |
|
||
| 2 3 | 2 1 | 81 | | -0.232020 |
|
||
| 3 2 | 1 1 | 49 | | 0.641183 |
|
||
| 3 2 | 2 1 | 50 | | -0.232020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045223 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.195233
|
||
|
||
|
||
Printed all double excitations greater than 0.043404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6548 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4343 % / 6.9109 %
|
||
|
||
||T1||/||T2|| : 3.3141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.630424 |
|
||
| 2 3 | 2 1 | 81 | | -0.229191 |
|
||
| 3 2 | 1 1 | 49 | | -0.630424 |
|
||
| 3 2 | 2 1 | 50 | | 0.229191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.149545 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.067831 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.067831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.191473
|
||
|
||
|
||
Printed all double excitations greater than 0.057776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5496 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5351 % / 61.9153 %
|
||
|
||
||T1||/||T2|| : 0.7265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.387442 |
|
||
| 2 3 | 2 1 | 81 | | -0.137295 |
|
||
| 3 2 | 1 1 | 49 | | -0.387442 |
|
||
| 3 2 | 2 1 | 50 | | 0.137295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.629506 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.280311 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.280311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.117558
|
||
|
||
|
||
Printed all double excitations greater than 0.161803
|
||
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= 0.313912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313643 8.534647
|
||
2 0.314274 8.551836
|
||
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= 0.314274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313646 8.534731
|
||
2 0.314268 8.551679
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.191538544688925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3577 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2491 % / 3.3932 %
|
||
|
||
||T1||/||T2|| : 4.5322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.641484 |
|
||
| 2 3 | 2 1 | 81 | | -0.231889 |
|
||
| 3 2 | 1 1 | 49 | | 0.641484 |
|
||
| 3 2 | 2 1 | 50 | | -0.231889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044619 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.195303
|
||
|
||
|
||
Printed all double excitations greater than 0.043092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8203 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4128 % / 6.7669 %
|
||
|
||
||T1||/||T2|| : 3.3504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.631081 |
|
||
| 2 3 | 2 1 | 81 | | -0.229150 |
|
||
| 3 2 | 1 1 | 49 | | -0.631081 |
|
||
| 3 2 | 2 1 | 50 | | 0.229150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.147326 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.066868 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.066868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.191646
|
||
|
||
|
||
Printed all double excitations greater than 0.057200
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313640 8.534586
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.192166696166282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3577 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2491 % / 3.3932 %
|
||
|
||
||T1||/||T2|| : 4.5322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.641484 |
|
||
| 2 3 | 2 1 | 81 | | -0.231889 |
|
||
| 3 2 | 1 1 | 49 | | 0.641484 |
|
||
| 3 2 | 2 1 | 50 | | -0.231889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044619 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.195303
|
||
|
||
|
||
Printed all double excitations greater than 0.043092
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.1183543609
|
||
Total MP2 energy: -124.4806369148
|
||
Total CC2 energy: -124.4891566857
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3086773 | 8.39954 | 67746.843 | 92.17 |
|
||
| ^1A1 | 2 | 0.3153777 | 8.58186 | 69217.407 | 91.18 |
|
||
| ^1A1 | 3 | 0.3584773 | 9.75466 | 78676.663 | 94.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2868318 | 7.80509 | 62952.310 | 99.13 |
|
||
| ^3A1 | 2 | 0.2965488 | 8.06950 | 65084.945 | 97.35 |
|
||
| ^3A1 | 3 | 0.3039452 | 8.27077 | 66708.258 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2192604 | 5.96638 | 48122.094 | 96.36 |
|
||
| ^1B1 | 2 | 0.4116228 | 11.20083 | 90340.769 | 95.93 |
|
||
| ^1B1 | 3 | 0.4275243 | 11.63353 | 93830.737 | 92.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1136153 | 3.09163 | 24935.681 | 99.62 |
|
||
| ^3B1 | 2 | 0.3883428 | 10.56735 | 85231.399 | 97.86 |
|
||
| ^3B1 | 3 | 0.4098806 | 11.15342 | 89958.389 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2192604 | 5.96638 | 48122.094 | 96.36 |
|
||
| ^1B2 | 2 | 0.4116228 | 11.20083 | 90340.769 | 95.93 |
|
||
| ^1B2 | 3 | 0.4275243 | 11.63353 | 93830.737 | 92.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1136153 | 3.09163 | 24935.681 | 99.62 |
|
||
| ^3B2 | 2 | 0.3883428 | 10.56735 | 85231.399 | 97.86 |
|
||
| ^3B2 | 3 | 0.4098806 | 11.15342 | 89958.389 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3086772 | 8.39954 | 67746.824 | 90.74 |
|
||
| ^1A2 | 2 | 0.3098941 | 8.43265 | 68013.882 | 91.35 |
|
||
| ^1A2 | 3 | 0.5315178 | 14.46333 | 116654.666 | 91.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3039456 | 8.27078 | 66708.345 | 97.04 |
|
||
| ^3A2 | 2 | 0.3094885 | 8.42161 | 67924.868 | 96.79 |
|
||
| ^3A2 | 3 | 0.5320470 | 14.47773 | 116770.807 | 97.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1804793554
|
||
2 ^1A1 -124.1737789725
|
||
3 ^1A1 -124.1306794282
|
||
1 ^3A1 -124.2023248519
|
||
2 ^3A1 -124.1926078539
|
||
3 ^3A1 -124.1852114956
|
||
1 ^1B1 -124.2698962902
|
||
2 ^1B1 -124.0775338508
|
||
3 ^1B1 -124.0616323851
|
||
1 ^3B1 -124.3755413605
|
||
2 ^3B1 -124.1008138554
|
||
3 ^3B1 -124.0792761034
|
||
1 ^1B2 -124.2698962902
|
||
2 ^1B2 -124.0775338508
|
||
3 ^1B2 -124.0616323851
|
||
1 ^3B2 -124.3755413605
|
||
2 ^3B2 -124.1008138554
|
||
3 ^3B2 -124.0792761034
|
||
1 ^1A2 -124.1804794389
|
||
2 ^1A2 -124.1792626328
|
||
3 ^1A2 -123.9576389138
|
||
1 ^3A2 -124.1852110979
|
||
2 ^3A2 -124.1796682117
|
||
3 ^3A2 -123.9571097352
|
||
|
||
|
||
Total SCF energy: -124.1183543609
|
||
Total RSTAR energy: -124.4891566857
|
||
Total CCSD energy: -124.4890809415
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3291745 | 8.95729 | 72245.454 | 90.59 |
|
||
| ^1A1 | 2 | 0.3417815 | 9.30035 | 75012.360 | 94.00 |
|
||
| ^1A1 | 3 | 0.3717146 | 10.11487 | 81581.931 | 90.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2939883 | 7.99983 | 64522.984 | 99.01 |
|
||
| ^3A1 | 2 | 0.3136496 | 8.53484 | 68838.129 | 97.67 |
|
||
| ^3A1 | 3 | 0.3245372 | 8.83111 | 71227.680 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2218808 | 6.03768 | 48697.206 | 94.24 |
|
||
| ^1B1 | 2 | 0.4151800 | 11.29762 | 91121.468 | 91.85 |
|
||
| ^1B1 | 3 | 0.4378374 | 11.91416 | 96094.194 | 89.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1207989 | 3.28711 | 26512.305 | 99.44 |
|
||
| ^3B1 | 2 | 0.3984116 | 10.84133 | 87441.237 | 97.83 |
|
||
| ^3B1 | 3 | 0.4166150 | 11.33667 | 91436.413 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2218808 | 6.03768 | 48697.206 | 94.24 |
|
||
| ^1B2 | 2 | 0.4151800 | 11.29762 | 91121.468 | 91.85 |
|
||
| ^1B2 | 3 | 0.4378374 | 11.91416 | 96094.194 | 89.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1207989 | 3.28711 | 26512.305 | 99.44 |
|
||
| ^3B2 | 2 | 0.3984116 | 10.84133 | 87441.237 | 97.83 |
|
||
| ^3B2 | 3 | 0.4166150 | 11.33667 | 91436.413 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3291756 | 8.95732 | 72245.703 | 88.86 |
|
||
| ^1A2 | 2 | 0.3333994 | 9.07226 | 73172.714 | 92.88 |
|
||
| ^1A2 | 3 | 0.4162744 | 11.32740 | 91361.665 | 17.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3245396 | 8.83117 | 71228.215 | 97.55 |
|
||
| ^3A2 | 2 | 0.3279923 | 8.92512 | 71985.981 | 95.96 |
|
||
| ^3A2 | 3 | 0.4036898 | 10.98496 | 88599.673 | 19.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1599064283
|
||
2 ^1A1 -124.1472994791
|
||
3 ^1A1 -124.1173663079
|
||
1 ^3A1 -124.1950925922
|
||
2 ^3A1 -124.1754313464
|
||
3 ^3A1 -124.1645437475
|
||
1 ^1B1 -124.2672001442
|
||
2 ^1B1 -124.0739009803
|
||
3 ^1B1 -124.0512435750
|
||
1 ^3B1 -124.3682819923
|
||
2 ^3B1 -124.0906693486
|
||
3 ^3B1 -124.0724659879
|
||
1 ^1B2 -124.2672001442
|
||
2 ^1B2 -124.0739009803
|
||
3 ^1B2 -124.0512435750
|
||
1 ^3B2 -124.3682819923
|
||
2 ^3B2 -124.0906693486
|
||
3 ^3B2 -124.0724659879
|
||
1 ^1A2 -124.1599052962
|
||
2 ^1A2 -124.1556815243
|
||
3 ^1A2 -124.0728065620
|
||
1 ^3A2 -124.1645413121
|
||
2 ^3A2 -124.1610886769
|
||
3 ^3A2 -124.0853911259
|
||
|
||
|
||
Total SCF energy: -124.1183543609
|
||
Total RSTAR energy: -124.4890809415
|
||
Total CC3 energy: -124.5058069700
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3156075 | 8.58812 | 69267.837 | 84.91 |
|
||
| ^1A1 | 2 | 0.3267563 | 8.89149 | 71714.722 | 88.92 |
|
||
| ^1A1 | 3 | 0.3613715 | 9.83342 | 79311.871 | 85.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2882596 | 7.84394 | 63265.676 | 98.60 |
|
||
| ^3A1 | 2 | 0.3049750 | 8.29879 | 66934.265 | 95.64 |
|
||
| ^3A1 | 3 | 0.3136346 | 8.53443 | 68834.839 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2201642 | 5.99097 | 48320.449 | 93.16 |
|
||
| ^1B1 | 2 | 0.4044730 | 11.00627 | 88771.571 | 84.11 |
|
||
| ^1B1 | 3 | 0.4236242 | 11.52740 | 92974.764 | 80.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1222605 | 3.32688 | 26833.074 | 99.28 |
|
||
| ^3B1 | 2 | 0.3875241 | 10.54507 | 85051.705 | 93.04 |
|
||
| ^3B1 | 3 | 0.4051916 | 11.02582 | 88929.269 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2201642 | 5.99097 | 48320.449 | 93.16 |
|
||
| ^1B2 | 2 | 0.4044730 | 11.00627 | 88771.571 | 84.11 |
|
||
| ^1B2 | 3 | 0.4236242 | 11.52740 | 92974.764 | 80.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1222605 | 3.32688 | 26833.074 | 99.28 |
|
||
| ^3B2 | 2 | 0.3875241 | 10.54507 | 85051.705 | 93.04 |
|
||
| ^3B2 | 3 | 0.4051916 | 11.02582 | 88929.269 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3156025 | 8.58798 | 69266.745 | 81.96 |
|
||
| ^1A2 | 2 | 0.3202896 | 8.71552 | 70295.449 | 86.89 |
|
||
| ^1A2 | 3 | 0.3806187 | 10.35716 | 83536.143 | 13.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3136403 | 8.53459 | 68836.083 | 95.36 |
|
||
| ^3A2 | 2 | 0.3142684 | 8.55168 | 68973.946 | 91.82 |
|
||
| ^3A2 | 3 | 0.3567573 | 9.70786 | 78299.172 | 34.55 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1901994798
|
||
2 ^1A1 -124.1790506521
|
||
3 ^1A1 -124.1444354932
|
||
1 ^3A1 -124.2175473370
|
||
2 ^3A1 -124.2008320148
|
||
3 ^3A1 -124.1921723630
|
||
1 ^1B1 -124.2856428034
|
||
2 ^1B1 -124.1013339262
|
||
3 ^1B1 -124.0821827716
|
||
1 ^3B1 -124.3835464865
|
||
2 ^3B1 -124.1182828830
|
||
3 ^3B1 -124.1006154047
|
||
1 ^1B2 -124.2856428034
|
||
2 ^1B2 -124.1013339262
|
||
3 ^1B2 -124.0821827716
|
||
1 ^3B2 -124.3835464865
|
||
2 ^3B2 -124.1182828830
|
||
3 ^3B2 -124.1006154047
|
||
1 ^1A2 -124.1902044547
|
||
2 ^1A2 -124.1855173362
|
||
3 ^1A2 -124.1251882910
|
||
1 ^3A2 -124.1921666962
|
||
2 ^3A2 -124.1915385447
|
||
3 ^3A2 -124.1490496882
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 57920.512 14551.518
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 17:31:12 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 16 hours 5 minutes 28 seconds
|
||
Total wall time used in DALTON: 4 hours 2 minutes 34 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 17:31:12 2020
|
||
Host name : nazare089.cluster
|