9569 lines
441 KiB
Plaintext
9569 lines
441 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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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 19:14:29 2020
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Host name : nazare074.cluster
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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/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 1.600
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
Atomic type no. 2
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||
--------------------
|
||
Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
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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
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.04482126 Isotope 1
|
||
1 : 0.00000000 0.00000000 -1.55517874 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
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.702243 0.000000 1.000000 0.000000
|
||
IC 0.702243 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 719663.56 MHz ( 24.005392 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 10.625000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
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 -0.79321734 -2.01615724 -6.72517667
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 1.89 seconds
|
||
Total CPU time used in HERMIT: 2.20 seconds
|
||
Total wall time used in HERMIT: 0.57 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: 9 3 3 1
|
||
|
||
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
|
||
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
|
||
-0.253254 -0.222224 -0.044792 -0.013508
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:30 2020
|
||
Host name : nazare074.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 18
|
||
@ 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 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 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 0.78 seconds
|
||
WALL time used in FORMSUP is 0.22 seconds
|
||
@ 1 -459.586854862 2.38D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.001008
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.823979525 5.41D-01 -2.37D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.994997
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.837616853 1.26D-01 -1.36D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.996684
|
||
@ MULPOP H 0.27; Cl -0.27;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.838997624 2.93D-02 -1.38D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.996354
|
||
@ MULPOP H 0.29; Cl -0.29;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.839099841 3.89D-03 -1.02D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.996375
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.839102000 6.86D-04 -2.16D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.996376
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.839102071 1.43D-04 -7.09D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.996376
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.839102074 2.51D-05 -3.51D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.996376
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.839102075 1.76D-06 -1.05D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.996376
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -459.839102075 4.29D-07 -5.68D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -459.839102074515 4.29D-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 : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.81130872 -10.56339387 -8.03620927 -1.24632163 -0.70307351
|
||
0.12284688 0.23681747 0.29784995 0.49949304 0.50950868
|
||
0.74268997 0.93040615 0.99518471 1.20630376 1.46347653
|
||
1.52427785 1.70132389 1.71752069 2.12662320 2.30506012
|
||
2.50082137 2.59922191 3.07567094 3.37785023 3.92889994
|
||
|
||
2 B1 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767
|
||
1.11735945 1.35997676 1.54808013 1.79792605 2.28481211
|
||
2.34975011 3.49390041 3.82570135 3.90254183 4.28277073
|
||
4.43387473 5.06321631 5.47377212 6.53035475 6.85638684
|
||
8.12594173 8.98019968
|
||
|
||
3 B2 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767
|
||
1.11735945 1.35997676 1.54808013 1.79792605 2.28481211
|
||
2.34975011 3.49390041 3.82570135 3.90254183 4.28277073
|
||
4.43387473 5.06321631 5.47377212 6.53035475 6.85638684
|
||
8.12594173 8.98019968
|
||
|
||
4 A2 0.50950868 1.46347653 1.52427785 2.59922191 3.92889994
|
||
4.00108900 4.23231213 4.50042594 7.88849402 8.48542721
|
||
8.76451865
|
||
|
||
E(LUMO) : 0.12284688 au (symmetry 1)
|
||
- E(HOMO) : -0.48919180 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.61203868 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.357 0.359
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.839102074515
|
||
@ Nuclear repulsion: 10.625000000000
|
||
@ Electronic energy: -470.464102074515
|
||
|
||
@ Final gradient norm: 0.000000428981
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:30 2020
|
||
Host name : nazare074.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 H :s 0.0000 0.0125 0.0286 -0.9271 -0.8109 0.0223 -0.1287
|
||
2 H :s -0.0007 -0.0033 -0.0057 0.0858 0.0889 0.2837 0.1232
|
||
3 H :s -0.0001 -0.0101 -0.0233 0.4183 0.4111 1.2699 -5.7662
|
||
4 H :s -0.0000 -0.0043 -0.0077 0.2693 0.2340 4.1466 -0.6391
|
||
5 H :pz 0.0002 0.0015 0.0001 -0.0195 -0.0139 0.0628 -0.1011
|
||
6 H :pz -0.0010 -0.0017 0.0074 0.0026 0.0155 -0.1840 0.3790
|
||
7 H :pz -0.0000 -0.0012 -0.0015 0.0034 0.0578 0.8148 -1.2761
|
||
11 H :dxx -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742
|
||
12 H :dyy -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742
|
||
13 H :dzz -0.0001 -0.0002 0.0015 -0.0008 0.0096 0.1287 0.0930
|
||
14 H :fxxz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277
|
||
15 H :fyyz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277
|
||
16 H :fzzz 0.0001 0.0002 -0.0004 -0.0023 -0.0011 0.0321 -0.0290
|
||
17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0016 -0.0030
|
||
18 Cl :s -0.0017 1.0075 -0.0050 0.0128 0.0075 -0.0356 -0.0455
|
||
19 Cl :s -0.0042 0.0254 0.0075 -0.8625 0.4171 -0.3217 0.0297
|
||
20 Cl :s -0.0007 -0.0091 -0.0020 -0.0224 -0.0063 1.0485 0.0066
|
||
21 Cl :s 0.0029 0.0190 0.0034 0.0521 -0.1331 -0.6208 3.4819
|
||
22 Cl :s 0.0010 -0.0025 -0.0052 0.1061 0.2084 -7.6681 -0.6117
|
||
23 Cl :pz 0.0028 0.0013 -0.9864 -0.0173 -0.0159 -0.1234 0.2372
|
||
24 Cl :pz 0.0092 0.0224 0.0402 0.2982 0.8400 -0.3236 1.0339
|
||
25 Cl :pz -0.0057 -0.0148 -0.0207 -0.0012 0.0193 0.9160 -1.8225
|
||
26 Cl :pz -0.0051 -0.0170 -0.0400 -0.0805 -0.0045 -0.7829 2.7580
|
||
27 Cl :pz -0.0021 -0.0054 -0.0082 -0.0626 -0.0972 1.6794 -2.7742
|
||
28 Cl :dxx 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527
|
||
29 Cl :dyy 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527
|
||
30 Cl :dzz 0.0004 -0.0011 0.0018 -0.0361 -0.0489 0.0020 -0.0339
|
||
31 Cl :dxx -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381
|
||
32 Cl :dyy -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381
|
||
33 Cl :dzz 0.0000 -0.0075 -0.0078 0.0503 0.0622 0.1320 0.0646
|
||
34 Cl :dxx 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765
|
||
35 Cl :dyy 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765
|
||
36 Cl :dzz 0.0001 -0.0009 0.0022 -0.0205 -0.0592 0.4190 1.1035
|
||
37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268
|
||
38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268
|
||
39 Cl :fzzz 0.0002 0.0009 0.0015 0.0015 0.0019 0.0025 -0.0200
|
||
40 Cl :fxxz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592
|
||
41 Cl :fyyz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592
|
||
42 Cl :fzzz 0.0000 0.0004 0.0019 0.0049 0.0065 0.2213 -0.6216
|
||
43 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122
|
||
44 Cl :g500 0.0001 -0.0013 -0.0004 0.0052 0.0081 0.0127 0.0244
|
||
45 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003
|
||
46 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122
|
||
47 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003
|
||
48 Cl :g500 0.0000 0.0002 0.0008 -0.0077 -0.0100 0.0072 -0.0053
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1615 0.1246 0.0000 -0.9058 0.7118 1.5550 0.7411
|
||
2 H :s -1.4313 -0.7737 0.0000 1.5114 6.2213 5.5584 5.6418
|
||
3 H :s -4.5346 -7.5623 0.0000 16.4062 29.4890 5.0076 36.8736
|
||
4 H :s 3.3557 -5.5456 0.0000 0.2924 -1.7622 -0.9030 4.2391
|
||
5 H :pz 0.0791 -0.1527 -0.0000 -0.4976 -0.4717 -0.8062 -0.2311
|
||
6 H :pz -0.8796 0.4015 0.0000 2.0097 4.0167 4.4203 2.5826
|
||
7 H :pz -1.7922 -3.0023 0.0000 1.3370 8.6154 -0.0921 12.7656
|
||
8 H :dxx -0.0045 -0.0002 -0.0029 -0.0099 0.0054 0.0168 0.0017
|
||
9 H :dyy -0.0045 -0.0002 0.0029 -0.0099 0.0054 0.0168 0.0017
|
||
10 H :dzz -0.0232 -0.0186 -0.0000 -0.0146 0.0663 0.0392 0.0547
|
||
11 H :dxx -0.1165 -0.1273 0.0102 0.0148 0.4730 0.7190 0.5186
|
||
12 H :dyy -0.1165 -0.1273 -0.0102 0.0148 0.4730 0.7190 0.5186
|
||
13 H :dzz -0.3317 -0.2158 0.0000 -0.2708 1.1185 0.7636 1.1806
|
||
14 H :fxxz 0.0271 -0.0455 -0.0004 -0.1814 -0.1708 -0.2685 -0.0910
|
||
15 H :fyyz 0.0271 -0.0455 0.0004 -0.1814 -0.1708 -0.2685 -0.0910
|
||
16 H :fzzz 0.0168 -0.0635 -0.0000 -0.2156 -0.1592 -0.3006 -0.0623
|
||
17 Cl :s -0.0123 0.0082 -0.0000 -0.0059 0.0217 -0.0022 -0.0240
|
||
18 Cl :s -0.2187 0.1359 -0.0000 -0.1112 0.4223 -0.0385 -0.4711
|
||
19 Cl :s -0.4371 0.0483 -0.0000 -0.4020 1.5912 -0.2034 -1.7799
|
||
20 Cl :s 4.4167 -5.4561 0.0000 4.6934 -6.7352 0.5930 15.5868
|
||
21 Cl :s 5.1471 6.8405 -0.0000 -12.9254 -20.6812 -8.1238 -46.6952
|
||
22 Cl :s -18.4904 20.3735 -0.0000 -6.1455 17.8612 0.7057 -23.7053
|
||
23 Cl :pz -0.0314 0.3286 0.0000 0.1528 0.2127 0.7712 0.0336
|
||
24 Cl :pz 0.1288 1.4888 0.0000 0.7674 1.1463 2.3687 0.4508
|
||
25 Cl :pz -0.2700 -2.4582 -0.0000 -1.2235 0.5762 -6.6582 2.1401
|
||
26 Cl :pz -3.7788 1.2987 0.0000 8.9336 20.0267 26.1272 18.6064
|
||
27 Cl :pz 1.4470 -3.9866 0.0000 1.8146 0.1402 -1.8624 3.5417
|
||
28 Cl :dxx 0.0814 -0.1424 -0.0696 0.1236 -0.2375 -0.0009 0.2080
|
||
29 Cl :dyy 0.0814 -0.1424 0.0696 0.1236 -0.2375 -0.0009 0.2080
|
||
30 Cl :dzz 0.2060 0.0184 0.0000 -0.0544 -0.1355 0.0540 0.3422
|
||
31 Cl :dxx 0.5503 -0.7523 -0.0484 0.5585 -0.5845 0.2159 2.4907
|
||
32 Cl :dyy 0.5503 -0.7523 0.0484 0.5585 -0.5845 0.2159 2.4907
|
||
33 Cl :dzz 0.9130 -0.8174 -0.0000 0.6098 -2.5588 -0.8943 0.9023
|
||
34 Cl :dxx 2.6784 -2.5431 -0.4886 0.9321 -4.3301 0.3104 3.3512
|
||
35 Cl :dyy 2.6784 -2.5431 0.4886 0.9321 -4.3301 0.3104 3.3512
|
||
36 Cl :dzz 3.5162 -0.8759 -0.0000 -2.1848 -8.9599 -2.6120 -2.2137
|
||
37 Cl :fxxz 0.0163 -0.0174 -0.0003 0.0060 -0.0318 -0.0766 -0.0068
|
||
38 Cl :fyyz 0.0163 -0.0174 0.0003 0.0060 -0.0318 -0.0766 -0.0068
|
||
39 Cl :fzzz -0.0311 -0.0132 0.0000 0.0345 0.1282 0.0036 0.0979
|
||
40 Cl :fxxz 0.1627 -0.5748 0.0141 -0.4311 -0.6914 -2.6739 -0.0639
|
||
41 Cl :fyyz 0.1627 -0.5748 -0.0141 -0.4311 -0.6914 -2.6739 -0.0639
|
||
42 Cl :fzzz 0.0328 -0.7245 -0.0000 0.0376 0.0382 -2.0431 0.5785
|
||
43 Cl :g500 0.0254 -0.0368 0.0078 0.0321 -0.0591 0.0060 0.0717
|
||
44 Cl :g500 0.0508 -0.0736 -0.0000 0.0642 -0.1182 0.0120 0.1435
|
||
45 Cl :g500 0.0578 -0.0551 0.0045 0.0401 -0.0460 0.0325 0.2026
|
||
46 Cl :g500 0.0254 -0.0368 -0.0078 0.0321 -0.0591 0.0060 0.0717
|
||
47 Cl :g500 0.0578 -0.0551 -0.0045 0.0401 -0.0460 0.0325 0.2026
|
||
48 Cl :g500 0.0453 -0.0118 0.0000 -0.0467 -0.0539 -0.0278 0.0864
|
||
|
||
Orbital 15
|
||
11 H :dxx -0.0557
|
||
12 H :dyy 0.0557
|
||
28 Cl :dxx -0.4536
|
||
29 Cl :dyy 0.4536
|
||
31 Cl :dxx 0.7917
|
||
32 Cl :dyy -0.7917
|
||
34 Cl :dxx 0.5226
|
||
35 Cl :dyy -0.5226
|
||
43 Cl :g500 -0.1474
|
||
45 Cl :g500 -0.1412
|
||
46 Cl :g500 0.1474
|
||
47 Cl :g500 0.1412
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403
|
||
2 H :px -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589
|
||
3 H :px -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413
|
||
4 H :dxz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014
|
||
5 H :dxz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454
|
||
6 H :fxxx -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
|
||
7 H :fxyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
|
||
8 H :fxzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367
|
||
9 Cl :px 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835
|
||
10 Cl :px -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861
|
||
11 Cl :px 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311
|
||
12 Cl :px 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337
|
||
13 Cl :px 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653
|
||
14 Cl :dxz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588
|
||
15 Cl :dxz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519
|
||
16 Cl :dxz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348
|
||
17 Cl :fxxx -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
|
||
18 Cl :fxyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
|
||
19 Cl :fxzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370
|
||
20 Cl :fxxx -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
|
||
21 Cl :fxyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
|
||
22 Cl :fxzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026
|
||
23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
|
||
24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
|
||
25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 -0.6758 -1.0335 1.8290 -1.6717
|
||
2 H :px 0.0000 3.7752 3.7382 -6.6514 9.3659
|
||
3 H :px -0.0000 4.3569 -0.9477 2.1529 3.8089
|
||
4 H :dxz -0.0000 0.0365 -0.0191 0.0091 0.0228
|
||
5 H :dxz 0.0000 1.5089 -0.6086 1.0298 3.8647
|
||
6 H :fxxx 0.0018 -0.2275 -0.3769 0.6695 -0.5744
|
||
7 H :fxyy -0.0055 -0.2275 -0.3769 0.6695 -0.5744
|
||
8 H :fxzz -0.0000 -0.1338 -0.4687 0.7815 -0.3475
|
||
9 Cl :px 0.0000 0.5151 -0.7434 -0.7671 1.5900
|
||
10 Cl :px 0.0000 1.8190 -3.6082 -3.2244 5.1351
|
||
11 Cl :px -0.0000 -1.5033 9.2655 7.2586 -7.5629
|
||
12 Cl :px -0.0000 -4.5336 -24.6306 -20.1907 1.5591
|
||
13 Cl :px -0.0000 -0.7518 2.2893 1.5555 -1.7213
|
||
14 Cl :dxz -0.0000 -0.1292 0.2972 -0.5303 0.3621
|
||
15 Cl :dxz 0.0000 1.4718 -1.1302 1.8051 2.7588
|
||
16 Cl :dxz -0.0000 2.7507 -0.0770 0.4736 1.9115
|
||
17 Cl :fxxx 0.0215 0.0251 0.1296 0.1430 -0.0306
|
||
18 Cl :fxyy -0.0644 0.0251 0.1296 0.1430 -0.0306
|
||
19 Cl :fxzz 0.0000 -0.1511 0.2910 -0.1163 -0.2397
|
||
20 Cl :fxxx -0.2170 0.3814 3.4326 2.6012 -0.6371
|
||
21 Cl :fxyy 0.6509 0.3814 3.4326 2.6012 -0.6371
|
||
22 Cl :fxzz -0.0000 -1.5893 3.1214 2.9815 -2.4888
|
||
23 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615
|
||
24 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615
|
||
25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403
|
||
2 H :py -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589
|
||
3 H :py -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413
|
||
4 H :dyz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014
|
||
5 H :dyz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454
|
||
6 H :fxxy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
|
||
7 H :fyyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
|
||
8 H :fyzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367
|
||
9 Cl :py 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835
|
||
10 Cl :py -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861
|
||
11 Cl :py 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311
|
||
12 Cl :py 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337
|
||
13 Cl :py 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653
|
||
14 Cl :dyz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588
|
||
15 Cl :dyz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519
|
||
16 Cl :dyz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348
|
||
17 Cl :fxxy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
|
||
18 Cl :fyyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
|
||
19 Cl :fyzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370
|
||
20 Cl :fxxy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
|
||
21 Cl :fyyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
|
||
22 Cl :fyzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026
|
||
23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
|
||
24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
|
||
25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 -0.6758 -1.0335 1.8290 -1.6717
|
||
2 H :py -0.0000 3.7752 3.7382 -6.6514 9.3659
|
||
3 H :py -0.0000 4.3569 -0.9477 2.1529 3.8089
|
||
4 H :dyz 0.0000 0.0365 -0.0191 0.0091 0.0228
|
||
5 H :dyz -0.0000 1.5089 -0.6086 1.0298 3.8647
|
||
6 H :fxxy -0.0055 -0.2275 -0.3769 0.6695 -0.5744
|
||
7 H :fyyy 0.0018 -0.2275 -0.3769 0.6695 -0.5744
|
||
8 H :fyzz 0.0000 -0.1338 -0.4687 0.7815 -0.3475
|
||
9 Cl :py -0.0000 0.5151 -0.7434 -0.7671 1.5900
|
||
10 Cl :py -0.0000 1.8190 -3.6082 -3.2244 5.1351
|
||
11 Cl :py 0.0000 -1.5033 9.2655 7.2586 -7.5629
|
||
12 Cl :py 0.0000 -4.5336 -24.6306 -20.1907 1.5591
|
||
13 Cl :py 0.0000 -0.7518 2.2893 1.5555 -1.7213
|
||
14 Cl :dyz -0.0000 -0.1292 0.2972 -0.5303 0.3621
|
||
15 Cl :dyz 0.0000 1.4718 -1.1302 1.8051 2.7588
|
||
16 Cl :dyz -0.0000 2.7507 -0.0770 0.4736 1.9115
|
||
17 Cl :fxxy -0.0644 0.0251 0.1296 0.1430 -0.0306
|
||
18 Cl :fyyy 0.0215 0.0251 0.1296 0.1430 -0.0306
|
||
19 Cl :fyzz -0.0000 -0.1511 0.2910 -0.1163 -0.2397
|
||
20 Cl :fxxy 0.6509 0.3814 3.4326 2.6012 -0.6371
|
||
21 Cl :fyyy -0.2170 0.3814 3.4326 2.6012 -0.6371
|
||
22 Cl :fyzz -0.0000 -1.5893 3.1214 2.9815 -2.4888
|
||
23 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615
|
||
24 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615
|
||
25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0057 0.0126 0.0050 -0.1472 0.0000 -0.0109 -0.0673
|
||
2 H :dxy -0.0204 -0.1115 0.0669 1.8505 0.0000 0.0187 -0.3067
|
||
3 H :fxyz 0.0008 -0.0043 0.0221 0.1081 0.0000 -0.0106 -0.1210
|
||
4 Cl :dxy 0.1392 -0.9073 0.0566 -0.2146 0.0000 -0.3716 0.0052
|
||
5 Cl :dxy 0.0968 1.5834 -0.1068 0.1587 -0.0000 -2.4487 0.0858
|
||
6 Cl :dxy 0.9772 1.0452 -0.0504 -0.3383 0.0000 -0.6102 0.0289
|
||
7 Cl :fxyz 0.0006 0.0005 -0.0902 0.0340 0.0000 0.0399 1.1201
|
||
8 Cl :fxyz -0.0283 -0.0055 1.0943 1.0515 0.0000 -0.0134 -0.8226
|
||
9 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 -0.2887 0.4422 -0.0359
|
||
10 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 0.2887 0.4422 -0.0359
|
||
11 Cl :g500 -0.0090 -0.2825 -0.0110 -0.1789 0.0000 0.3118 0.2844
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0071 -0.4858 1.1158
|
||
2 H :dxy -1.3932 1.7169 0.0678
|
||
3 H :fxyz -0.2031 1.5132 0.6877
|
||
4 Cl :dxy -0.0367 -0.0564 -2.9943
|
||
5 Cl :dxy -0.2045 -1.0470 9.8331
|
||
6 Cl :dxy 0.1323 -0.1366 -0.0400
|
||
7 Cl :fxyz -0.5001 0.8310 0.6960
|
||
8 Cl :fxyz -0.5588 0.5945 -0.0092
|
||
9 Cl :g500 -0.0428 0.0906 -0.9855
|
||
10 Cl :g500 -0.0428 0.0906 -0.9855
|
||
11 Cl :g500 1.0056 -0.4791 -1.4155
|
||
|
||
Total CPU time used in SIRIUS : 1.42 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:30 2020
|
||
Host name : nazare074.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.1983888082015142
|
||
Iter. 1: Coupled cluster CC2 energy : -460.1983577548208473
|
||
Iter. 2: Coupled cluster CC2 energy : -460.1994830310641760
|
||
Iter. 3: Coupled cluster CC2 energy : -460.1995551691388187
|
||
Iter. 4: Coupled cluster CC2 energy : -460.1995095891995220
|
||
Iter. 5: Coupled cluster CC2 energy : -460.1995117875302412
|
||
Iter. 6: Coupled cluster CC2 energy : -460.1995129072661257
|
||
Iter. 7: Coupled cluster CC2 energy : -460.1995127710716247
|
||
Iter. 8: Coupled cluster CC2 energy : -460.1995127305209508
|
||
Iter. 9: Coupled cluster CC2 energy : -460.1995127354245483
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.199512735425
|
||
Final 2-norm of the CC vector function: 2.05947064D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.8391020745
|
||
|
||
Total MP2 energy: -460.1983888082
|
||
|
||
Total CC2 energy: -460.1995127354
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237115228 14.2509154613
|
||
2 0.5618696307 15.2892503962
|
||
3 0.5698291474 15.5058398641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.675801212652857
|
||
@@ 1 2 -459.637643104750225
|
||
@@ 1 3 -459.629683588018906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6512 %
|
||
|
||
Double Excitation Contribution : 2.3488 %
|
||
|
||
||T1||/||T2|| : 6.4478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.694854 |
|
||
| 3 3 | 1 2 | 285 | | -0.694854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047753 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
Printed all double excitations greater than 0.030652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3818 %
|
||
|
||
Double Excitation Contribution : 3.6182 %
|
||
|
||
||T1||/||T2|| : 5.1612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.873365 |
|
||
| 2 2 | 1 2 | 239 | | -0.291751 |
|
||
| 3 3 | 1 2 | 285 | | -0.291751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.044520 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055385 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4865 %
|
||
|
||
Double Excitation Contribution : 3.5135 %
|
||
|
||
||T1||/||T2|| : 5.2404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.409509 |
|
||
| 1 1 | 2 5 | 174 | | -0.263398 |
|
||
| 2 2 | 1 2 | 239 | | 0.593675 |
|
||
| 3 3 | 1 2 | 285 | | 0.593675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.043756 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.067619 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.043756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.196455
|
||
|
||
Printed all double excitations greater than 0.037489
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4906630630 13.3516211245
|
||
2 0.5117758024 13.9261279878
|
||
3 0.5151422632 14.0177340457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.708849672439271
|
||
@@ 1 2 -459.687736933050815
|
||
@@ 1 3 -459.684370472261776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2354 % / 0.3465 %
|
||
|
||
||T1||/||T2|| : 13.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.670569 |
|
||
| 3 3 | 1 2 | 285 | | 0.670569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.199417
|
||
|
||
|
||
Printed all double excitations greater than 0.015257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.5734 %
|
||
|
||
||T1||/||T2|| : 11.4077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.696673 |
|
||
| 3 3 | 1 2 | 285 | | 0.696673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 0.3749 %
|
||
|
||
||T1||/||T2|| : 13.5555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.665972 |
|
||
| 3 3 | 2 2 | 286 | | -0.665972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.003493 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003595 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004496 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003950 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003129 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.007073 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004875 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003710 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003123 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.004730 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003081 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003147 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005237 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004474 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004584 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003530 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004349 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003728 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005032 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.003724 |
|
||
| 2 1 2 1 | 2 5 2 5 | 240 177 | (+) 28857 | -0.003070 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003107 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003662 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003345 |
|
||
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003116 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004114 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.003493 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003595 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004496 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003950 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003129 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.007073 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004875 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003710 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003123 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.004730 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003081 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003147 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005237 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004474 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004584 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003530 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004349 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003728 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005032 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.003724 |
|
||
| 3 1 3 1 | 2 5 2 5 | 286 177 | (+) 40932 | 0.003070 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003107 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003662 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003345 |
|
||
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003116 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004114 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.010003 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003289 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005037 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.006876 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004983 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007279 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004645 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | 0.002975 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004983 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007279 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007174 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003226 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004063 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004719 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007174 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003226 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004063 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003517 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004645 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | -0.002975 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003517 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004719 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.010003 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003289 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005037 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003789 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004526 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004327 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003575 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004655 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.003144 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.011258 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005391 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.007065 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003285 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003587 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007124 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003011 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004875 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011258 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005391 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | -0.003070 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007065 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003587 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003116 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.007124 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003737 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010365 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003436 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010365 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003436 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003737 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003789 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004526 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004327 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004875 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011258 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005391 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | -0.003070 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007065 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003587 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003116 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.007124 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003575 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004655 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.003144 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.011258 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005391 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.007065 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003285 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003587 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007124 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003011 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003737 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3769136685 10.2563426465
|
||
2 0.4492087550 12.2235920219
|
||
3 0.4990099336 13.5787510272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.822599066962709
|
||
@@ 2 2 -459.750303980456920
|
||
@@ 2 3 -459.700502801847279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9099 %
|
||
|
||
Double Excitation Contribution : 3.0901 %
|
||
|
||
||T1||/||T2|| : 5.6001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.967430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.076200 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196886
|
||
|
||
Printed all double excitations greater than 0.035158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4333 %
|
||
|
||
Double Excitation Contribution : 2.5667 %
|
||
|
||
||T1||/||T2|| : 6.1613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.760641 |
|
||
| 1 2 | 3 2 | 161 | | -0.557875 |
|
||
| 1 2 | 4 2 | 162 | | -0.219317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.035080 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.035981 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.045054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.197417
|
||
|
||
Printed all double excitations greater than 0.032042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0455 %
|
||
|
||
Double Excitation Contribution : 2.9545 %
|
||
|
||
||T1||/||T2|| : 5.7312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.602388 |
|
||
| 1 2 | 3 2 | 161 | | 0.750539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.040290 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052215 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.037844 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.048474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
Printed all double excitations greater than 0.034377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3675509627 10.0015704633
|
||
2 0.4124729499 11.2239599149
|
||
3 0.4883180805 13.2878109048
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.831961772706165
|
||
@@ 2 2 -459.787039785564161
|
||
@@ 2 3 -459.711194654936776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2574 % / 0.6744 %
|
||
|
||
||T1||/||T2|| : 10.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.967159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031147 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.022506 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1471 % / 0.4602 %
|
||
|
||
||T1||/||T2|| : 12.7940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.633025 |
|
||
| 1 2 | 3 2 | 161 | | 0.679151 |
|
||
| 1 2 | 4 2 | 162 | | 0.293712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.016045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2324 % / 0.6509 %
|
||
|
||
||T1||/||T2|| : 10.5927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.737205 |
|
||
| 1 2 | 3 2 | 161 | | 0.633953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.020344 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022944 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3769136685 10.2563426465
|
||
2 0.4492087550 12.2235920219
|
||
3 0.4990099336 13.5787510272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.822599066962709
|
||
@@ 3 2 -459.750303980456920
|
||
@@ 3 3 -459.700502801847279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9099 %
|
||
|
||
Double Excitation Contribution : 3.0901 %
|
||
|
||
||T1||/||T2|| : 5.6001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.967430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.076200 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196886
|
||
|
||
Printed all double excitations greater than 0.035158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4333 %
|
||
|
||
Double Excitation Contribution : 2.5667 %
|
||
|
||
||T1||/||T2|| : 6.1613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.760641 |
|
||
| 1 3 | 3 2 | 183 | | -0.557875 |
|
||
| 1 3 | 4 2 | 184 | | -0.219317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.035080 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.045054 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.035981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.197417
|
||
|
||
Printed all double excitations greater than 0.032042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0455 %
|
||
|
||
Double Excitation Contribution : 2.9545 %
|
||
|
||
||T1||/||T2|| : 5.7312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.602388 |
|
||
| 1 3 | 3 2 | 183 | | 0.750539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.040290 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.048474 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.037844 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
Printed all double excitations greater than 0.034377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3675509627 10.0015704633
|
||
2 0.4124729499 11.2239599149
|
||
3 0.4883180805 13.2878109048
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.831961772706109
|
||
@@ 3 2 -459.787039785564161
|
||
@@ 3 3 -459.711194654936833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2574 % / 0.6744 %
|
||
|
||
||T1||/||T2|| : 10.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.967159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031147 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028557 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.022506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1471 % / 0.4602 %
|
||
|
||
||T1||/||T2|| : 12.7940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.633025 |
|
||
| 1 3 | 3 2 | 183 | | 0.679151 |
|
||
| 1 3 | 4 2 | 184 | | 0.293712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.016045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2324 % / 0.6509 %
|
||
|
||
||T1||/||T2|| : 10.5927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.737205 |
|
||
| 1 3 | 3 2 | 183 | | 0.633953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022944 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026688 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.020344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237115635 14.2509165684
|
||
2 0.5273802198 14.3507457862
|
||
3 0.5748226078 15.6417188321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.675801171968487
|
||
@@ 4 2 -459.672132515607245
|
||
@@ 4 3 -459.624690127673716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1474 %
|
||
|
||
Double Excitation Contribution : 2.8526 %
|
||
|
||
||T1||/||T2|| : 5.8358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693059 |
|
||
| 3 2 | 1 2 | 79 | | 0.693060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050422 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044834 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044834 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197127
|
||
|
||
Printed all double excitations greater than 0.033779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2903 %
|
||
|
||
Double Excitation Contribution : 2.7097 %
|
||
|
||
||T1||/||T2|| : 5.9920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.692658 |
|
||
| 3 2 | 1 2 | 79 | | -0.692653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042186 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042186 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042186 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197272
|
||
|
||
Printed all double excitations greater than 0.032922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6471 %
|
||
|
||
Double Excitation Contribution : 2.3529 %
|
||
|
||
||T1||/||T2|| : 6.4421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692875 |
|
||
| 3 2 | 2 2 | 80 | | -0.692873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007305 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007305 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009703 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009089 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009703 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009089 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.006650 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008822 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012062 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.024583 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.011709 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.024583 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011709 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008604 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009869 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.006249 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.017092 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.007195 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015230 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.017092 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.007195 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015230 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.024583 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.017093 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011709 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.007195 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015230 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.006650 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008604 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008822 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009869 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012062 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.006249 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.024583 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.017092 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.011709 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.007195 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015230 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007916 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012726 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007831 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007830 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007916 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007917 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007916 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012726 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007831 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012726 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012726 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007831 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008499 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.009066 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.010248 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008668 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008499 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006949 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009488 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.010837 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016763 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011083 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008591 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012937 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007391 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011799 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.012782 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007500 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.010249 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.022136 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011337 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011093 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012937 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008052 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008201 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008308 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007579 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.012782 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007500 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.010248 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008499 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.006516 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012283 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.012782 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007514 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007500 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013508 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009341 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012937 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011112 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009760 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007646 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012937 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.009066 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.010248 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008668 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008499 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006949 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011336 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011092 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012937 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008052 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009488 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.010837 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011112 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009760 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007646 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012937 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012937 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011799 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013508 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008201 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008308 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007391 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.006516 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012283 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.012782 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007515 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007500 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009341 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012937 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.022136 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016762 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011083 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008591 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197633
|
||
|
||
Printed all double excitations greater than 0.006136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5117758154 13.9261283411
|
||
2 0.5285591482 14.3828260583
|
||
3 0.5475710708 14.9001667897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.687736920065788
|
||
@@ 4 2 -459.670953587265330
|
||
@@ 4 3 -459.651941664627657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.5733 %
|
||
|
||
||T1||/||T2|| : 11.4077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696672 |
|
||
| 3 2 | 1 2 | 79 | | 0.696673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019504 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1979 % / 0.6758 %
|
||
|
||
||T1||/||T2|| : 10.6515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.699773 |
|
||
| 3 2 | 1 2 | 79 | | -0.699773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024177 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1267 % / 0.4283 %
|
||
|
||
||T1||/||T2|| : 13.3852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.693450 |
|
||
| 3 2 | 2 2 | 80 | | 0.693396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003652 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003652 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004774 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004444 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004775 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004445 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003312 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004223 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003000 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.006649 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004157 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004526 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011461 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005648 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005035 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003702 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003151 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003053 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004026 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007317 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003440 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006851 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004526 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011461 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004027 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007319 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005649 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003440 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006851 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003313 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004223 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003000 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.006649 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005036 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003702 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004158 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003152 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003053 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003261 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005105 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003678 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004927 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003678 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004203 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004265 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004202 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006182 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003857 |
|
||
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003080 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004927 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006398 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006182 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003261 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004863 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003881 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003857 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005106 |
|
||
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003080 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004330 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005810 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003054 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.005023 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004265 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003653 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003165 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004188 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (+) 74167 | 0.003158 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003480 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003684 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004525 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003386 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005219 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006581 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005491 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004262 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003386 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004542 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.011038 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004062 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005144 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004387 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003401 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003960 |
|
||
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003166 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003184 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004071 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003713 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005774 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003524 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003157 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006004 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005600 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006301 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003673 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003718 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006452 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004197 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003887 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004530 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006384 |
|
||
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003218 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005089 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003910 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003082 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004333 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005813 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003055 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005024 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004266 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003654 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003166 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004188 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (+) 88289 | 0.003158 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003481 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004062 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005144 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004387 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003684 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004525 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003386 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005219 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005090 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003910 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003082 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003218 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004542 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005776 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006455 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003400 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003959 |
|
||
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003166 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003184 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004071 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003386 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003157 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006003 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005600 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006302 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003673 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003719 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004530 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006384 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.011042 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004198 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006582 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003887 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003524 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005491 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004263 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.002980
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.1995127354245483
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2089038953385511
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2130775489702046
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2130073635926237
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2129820118820476
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2129886832711350
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2129881782389020
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2129881486389422
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2129882033277113
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2129881956010422
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.212988195601
|
||
Final 2-norm of the CC vector function: 4.22593483D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.8391020745
|
||
|
||
Total RSTAR energy: -460.1995127354
|
||
|
||
Total CCSD energy: -460.2129881956
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.5207716444 14.1709173017
|
||
2 0.5578627816 15.1802184859
|
||
3 0.5675608999 15.4441177110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.692216551189517
|
||
@@ 1 2 -459.655125414025690
|
||
@@ 1 3 -459.645427295654770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8333 %
|
||
|
||
Double Excitation Contribution : 3.1667 %
|
||
|
||
||T1||/||T2|| : 5.5297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.691723 |
|
||
| 3 3 | 1 2 | 285 | | -0.691723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053562 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196808
|
||
|
||
Printed all double excitations greater than 0.035591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8925 %
|
||
|
||
Double Excitation Contribution : 5.1075 %
|
||
|
||
||T1||/||T2|| : 4.3103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.922958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.052360 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057436 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.047074 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057436 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.047074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9304
|
||
|
||
Printed all single excitations greater than 0.194826
|
||
|
||
Printed all double excitations greater than 0.045200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6843 %
|
||
|
||
Double Excitation Contribution : 4.3157 %
|
||
|
||
||T1||/||T2|| : 4.7086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.233648 |
|
||
| 1 1 | 2 5 | 174 | | -0.294700 |
|
||
| 2 2 | 1 2 | 239 | | 0.628334 |
|
||
| 3 3 | 1 2 | 285 | | 0.628334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.048982 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.070650 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.048982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195637
|
||
|
||
Printed all double excitations greater than 0.041549
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.4893340321 13.3154563542
|
||
2 0.5097531999 13.8710901738
|
||
3 0.5118075882 13.9269929243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.723654163511071
|
||
@@ 1 2 -459.703234995733794
|
||
@@ 1 3 -459.701180607393837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2697 % / 0.4421 %
|
||
|
||
||T1||/||T2|| : 11.8106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.667075 |
|
||
| 3 3 | 1 2 | 285 | | 0.667075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.7644 %
|
||
|
||
||T1||/||T2|| : 10.2837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.695428 |
|
||
| 3 3 | 1 2 | 285 | | 0.695428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.5455 %
|
||
|
||
||T1||/||T2|| : 11.7140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.662592 |
|
||
| 3 3 | 2 2 | 286 | | -0.662592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.003943 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.004634 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.003996 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005199 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003962 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.008789 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004535 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004559 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.005673 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005021 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004626 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005444 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003726 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005355 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004166 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006065 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004440 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.003825 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003557 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003558 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004318 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.003943 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.004634 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.003996 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005199 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003962 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.008789 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004535 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004559 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.005673 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005021 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004626 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005444 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003726 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005355 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004166 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006065 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004440 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.003825 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003557 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003558 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004318 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012873 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005911 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007961 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006053 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008197 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004516 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006053 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008197 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003704 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007509 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004205 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005030 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007509 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004205 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003632 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004516 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003632 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005030 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012873 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005911 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003920 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004445 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005000 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004588 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005436 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004124 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.013624 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006974 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009446 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003843 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004767 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008779 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003839 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004535 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013624 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006974 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009446 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004767 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008779 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003858 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010830 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003678 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010830 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003678 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003858 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003920 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004445 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005000 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004535 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013624 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006974 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009446 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004767 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008779 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004588 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005436 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004124 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.013624 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006974 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009446 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003843 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004767 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008779 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003839 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003858 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.003402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3763415307 10.2407739866
|
||
2 0.4456346483 12.1263356308
|
||
3 0.4962784882 13.5044246169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.836646664880220
|
||
@@ 2 2 -459.767353547349842
|
||
@@ 2 3 -459.716709707424570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3187 %
|
||
|
||
Double Excitation Contribution : 3.6813 %
|
||
|
||
||T1||/||T2|| : 5.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.963085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.079775 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4698 %
|
||
|
||
Double Excitation Contribution : 3.5302 %
|
||
|
||
||T1||/||T2|| : 5.2276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.743683 |
|
||
| 1 2 | 3 2 | 161 | | -0.567818 |
|
||
| 1 2 | 4 2 | 162 | | -0.225274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.038321 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.048828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
Printed all double excitations greater than 0.037577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1495 %
|
||
|
||
Double Excitation Contribution : 3.8505 %
|
||
|
||
||T1||/||T2|| : 4.9971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.613890 |
|
||
| 1 2 | 3 2 | 161 | | 0.733931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041691 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058313 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040144 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.052760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.196112
|
||
|
||
Printed all double excitations greater than 0.039245
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3667524501 9.9798418288
|
||
2 0.4094491075 11.1416769797
|
||
3 0.4862223040 13.2307819259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.846235745531260
|
||
@@ 2 2 -459.803539088060575
|
||
@@ 2 3 -459.726765891590105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2338 % / 0.8230 %
|
||
|
||
||T1||/||T2|| : 9.6761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.964984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033097 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.021301 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 0.6525 %
|
||
|
||
||T1||/||T2|| : 11.1461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.626817 |
|
||
| 1 2 | 3 2 | 161 | | 0.681923 |
|
||
| 1 2 | 4 2 | 162 | | 0.297517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2167 % / 0.8456 %
|
||
|
||
||T1||/||T2|| : 9.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.740177 |
|
||
| 1 2 | 3 2 | 161 | | 0.627551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024067 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3763415307 10.2407739866
|
||
2 0.4456346483 12.1263356309
|
||
3 0.4962784882 13.5044246169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.836646664879652
|
||
@@ 3 2 -459.767353547349160
|
||
@@ 3 3 -459.716709707423831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3187 %
|
||
|
||
Double Excitation Contribution : 3.6813 %
|
||
|
||
||T1||/||T2|| : 5.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.963085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.079775 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4698 %
|
||
|
||
Double Excitation Contribution : 3.5302 %
|
||
|
||
||T1||/||T2|| : 5.2276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.743683 |
|
||
| 1 3 | 3 2 | 183 | | -0.567818 |
|
||
| 1 3 | 4 2 | 184 | | -0.225274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.048828 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.038321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
Printed all double excitations greater than 0.037577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1495 %
|
||
|
||
Double Excitation Contribution : 3.8505 %
|
||
|
||
||T1||/||T2|| : 4.9971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.613890 |
|
||
| 1 3 | 3 2 | 183 | | 0.733931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041691 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.052760 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040144 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.196112
|
||
|
||
Printed all double excitations greater than 0.039245
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3667524501 9.9798418288
|
||
2 0.4094491075 11.1416769797
|
||
3 0.4862223040 13.2307819259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.846235745530635
|
||
@@ 3 2 -459.803539088059949
|
||
@@ 3 3 -459.726765891589537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2338 % / 0.8230 %
|
||
|
||
||T1||/||T2|| : 9.6761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.964984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033097 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028980 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.021301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 0.6525 %
|
||
|
||
||T1||/||T2|| : 11.1461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.626817 |
|
||
| 1 3 | 3 2 | 183 | | 0.681923 |
|
||
| 1 3 | 4 2 | 184 | | 0.297517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2167 % / 0.8456 %
|
||
|
||
||T1||/||T2|| : 9.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.740177 |
|
||
| 1 3 | 3 2 | 183 | | 0.627551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024067 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.5207712331 14.1709061091
|
||
2 0.5244607908 14.2713040809
|
||
3 0.5687678529 15.4769605726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.692216962511566
|
||
@@ 4 2 -459.688527404825550
|
||
@@ 4 3 -459.644220342661640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2015 %
|
||
|
||
Double Excitation Contribution : 3.7985 %
|
||
|
||
||T1||/||T2|| : 5.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689462 |
|
||
| 3 2 | 1 2 | 79 | | 0.689462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057949 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048826 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048826 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196165
|
||
|
||
Printed all double excitations greater than 0.038980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3986 %
|
||
|
||
Double Excitation Contribution : 3.6014 %
|
||
|
||
||T1||/||T2|| : 5.1737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.688970 |
|
||
| 3 2 | 1 2 | 79 | | -0.688970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045975 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045975 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045975 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196366
|
||
|
||
Printed all double excitations greater than 0.037955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4520 %
|
||
|
||
Double Excitation Contribution : 3.5480 %
|
||
|
||
||T1||/||T2|| : 5.2139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.688140 |
|
||
| 3 2 | 2 2 | 80 | | -0.688137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008877 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010366 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008877 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010366 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008045 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010530 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015835 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.029261 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007926 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015126 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029261 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015126 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011349 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.012415 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009190 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.022513 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008287 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009756 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.018378 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.022513 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.009756 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.018378 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029261 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.022513 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015126 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.009756 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.018378 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008045 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011349 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010530 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.012415 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015835 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009190 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.029261 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.022513 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008287 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007926 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015126 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009756 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.018378 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011613 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014580 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007799 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007799 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011613 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011613 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011613 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.014580 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007799 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.014580 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014580 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007799 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011144 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.011702 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.016814 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011327 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011144 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009046 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009871 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012186 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018607 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011228 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008936 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018196 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013294 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018511 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011284 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.016814 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009632 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029852 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015507 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013405 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018196 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011902 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007775 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008900 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008358 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018511 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011284 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.016814 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011144 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007928 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016203 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.018511 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009401 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011284 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.014354 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009346 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018196 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010153 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008125 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007809 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018196 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009632 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.011702 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.016814 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011327 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011145 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009046 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015507 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013405 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018196 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011902 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009871 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012186 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010153 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008125 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007809 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018196 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018196 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013294 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.014354 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007775 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008900 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007928 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016203 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.018511 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009401 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011284 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009346 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018196 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029852 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018607 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011228 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008936 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.007535
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.5097534448 13.8710968390
|
||
2 0.5250818346 14.2882035429
|
||
3 0.5434464421 14.7879299327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.703234750793456
|
||
@@ 4 2 -459.687906361003513
|
||
@@ 4 3 -459.669541753531803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.7643 %
|
||
|
||
||T1||/||T2|| : 10.2839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.695427 |
|
||
| 3 2 | 1 2 | 79 | | 0.695427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021813 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1847 % / 0.9288 %
|
||
|
||
||T1||/||T2|| : 9.4236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698762 |
|
||
| 3 2 | 1 2 | 79 | | -0.698762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027860 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198883
|
||
|
||
|
||
Printed all double excitations greater than 0.021105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.6442 %
|
||
|
||
||T1||/||T2|| : 11.3398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692320 |
|
||
| 3 2 | 2 2 | 80 | | 0.692319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003793 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003793 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004887 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005313 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004887 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005313 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004142 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004808 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003983 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007154 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005001 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004199 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014680 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007634 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005353 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004024 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003711 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004260 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010549 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004863 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008751 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004199 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014680 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004260 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010549 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007634 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004863 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008751 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004142 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004808 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003983 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007154 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005353 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004024 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005001 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003711 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005550 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003718 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005103 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003718 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006280 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004181 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004534 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006280 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007429 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004166 |
|
||
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003742 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005103 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006212 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007429 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005201 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004062 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004166 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005550 |
|
||
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003742 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005700 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005992 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008654 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005674 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.003767 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005731 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004568 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004990 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006190 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006924 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005748 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004619 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004808 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014810 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005327 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006311 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005929 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003962 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003615 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004036 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004703 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004352 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004831 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003551 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003986 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008210 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005660 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.009561 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004757 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005688 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007398 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004462 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003609 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004754 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009257 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005049 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003752 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005701 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005992 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008654 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005674 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.003767 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005731 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004568 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005327 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006311 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005929 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003962 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004990 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006190 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005049 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003752 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004808 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004831 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007398 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003615 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004036 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004703 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003986 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008210 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005660 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.009561 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004757 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005688 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003609 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004754 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009257 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014810 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004462 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006924 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003551 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005748 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004619 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.003514
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2129881956010422
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2230339682975568
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2234015450744664
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2235445934531981
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2235463941308922
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2235426581139563
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2235431945259734
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2235432574050833
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2235432531783772
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.223543253178
|
||
Final 2-norm of the CC vector function: 6.52144387D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.8391020745
|
||
|
||
Total RSTAR energy: -460.2129881956
|
||
|
||
Total CC3 energy: -460.2235432532
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.567561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5184948829 14.1089634691
|
||
2 0.5543510104 15.0846583320
|
||
3 0.5636342927 15.3372692932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.705048370293071
|
||
@@ 1 2 -459.669192242747670
|
||
@@ 1 3 -459.659908960456619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2374 %
|
||
|
||
Double Excitation Contribution : 3.7626 %
|
||
|
||
||T1||/||T2|| : 5.0574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689646 |
|
||
| 3 3 | 1 2 | 285 | | -0.689646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060215 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
Printed all double excitations greater than 0.038795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3834 %
|
||
|
||
Double Excitation Contribution : 6.6166 %
|
||
|
||
||T1||/||T2|| : 3.7568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.920907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061244 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070322 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055788 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070322 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.193270
|
||
|
||
Printed all double excitations greater than 0.051446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6139 %
|
||
|
||
Double Excitation Contribution : 5.3861 %
|
||
|
||
||T1||/||T2|| : 4.1912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.282481 |
|
||
| 2 2 | 1 2 | 239 | | 0.634901 |
|
||
| 3 3 | 1 2 | 285 | | 0.634901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056707 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.086769 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194539
|
||
|
||
Printed all double excitations greater than 0.046416
|
||
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= 0.563634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518497 14.109015
|
||
2 0.554352 15.084692
|
||
3 0.563639 15.337407
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.659903888503891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2374 %
|
||
|
||
Double Excitation Contribution : 3.7626 %
|
||
|
||
||T1||/||T2|| : 5.0574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689646 |
|
||
| 3 3 | 1 2 | 285 | | -0.689646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060215 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
Printed all double excitations greater than 0.038795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3839 %
|
||
|
||
Double Excitation Contribution : 6.6161 %
|
||
|
||
||T1||/||T2|| : 3.7569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.920878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061240 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070318 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055785 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070318 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.193271
|
||
|
||
Printed all double excitations greater than 0.051444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6152 %
|
||
|
||
Double Excitation Contribution : 5.3848 %
|
||
|
||
||T1||/||T2|| : 4.1918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.282479 |
|
||
| 2 2 | 1 2 | 239 | | 0.634889 |
|
||
| 3 3 | 1 2 | 285 | | 0.634889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056694 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.086741 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.194541
|
||
|
||
Printed all double excitations greater than 0.046410
|
||
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= 0.554352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518511 14.109409
|
||
2 0.554368 15.085125
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.669175087679434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2402 %
|
||
|
||
Double Excitation Contribution : 3.7598 %
|
||
|
||
||T1||/||T2|| : 5.0593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689657 |
|
||
| 3 3 | 1 2 | 285 | | -0.689657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060179 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196204
|
||
|
||
Printed all double excitations greater than 0.038781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3910 %
|
||
|
||
Double Excitation Contribution : 6.6090 %
|
||
|
||
||T1||/||T2|| : 3.7591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.920920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061198 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070247 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055746 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070247 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.193278
|
||
|
||
Printed all double excitations greater than 0.051416
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518556 14.110625
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.704987300130142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2479 %
|
||
|
||
Double Excitation Contribution : 3.7521 %
|
||
|
||
||T1||/||T2|| : 5.0648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689685 |
|
||
| 3 3 | 1 2 | 285 | | -0.689685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060082 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196212
|
||
|
||
Printed all double excitations greater than 0.038741
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.511808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4885229416 13.2933854597
|
||
2 0.5080484716 13.8247021584
|
||
3 0.5115192480 13.9191467869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.735020311560731
|
||
@@ 1 2 -459.715494781564189
|
||
@@ 1 3 -459.712024005224976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3413 % / 0.5054 %
|
||
|
||
||T1||/||T2|| : 10.8217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668004 |
|
||
| 3 3 | 1 2 | 285 | | 0.668004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.199152
|
||
|
||
|
||
Printed all double excitations greater than 0.018403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.9282 %
|
||
|
||
||T1||/||T2|| : 9.3263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.695028 |
|
||
| 3 3 | 1 2 | 285 | | 0.695028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2060 % / 0.6235 %
|
||
|
||
||T1||/||T2|| : 10.9341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.663300 |
|
||
| 3 3 | 2 2 | 286 | | -0.663300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004378 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005179 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004436 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005838 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004188 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.009597 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004877 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004835 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003825 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006477 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005793 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003751 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005143 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005901 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003944 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005545 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004530 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006554 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004624 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003671 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004076 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003933 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003744 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004588 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004378 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005179 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004436 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005838 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004188 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.009597 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004877 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004835 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003825 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006477 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005793 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003751 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005143 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005901 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003944 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005545 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004530 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006554 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004624 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003671 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004076 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003933 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003744 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004588 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014463 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006279 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008962 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007259 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009568 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004757 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007259 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009568 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004131 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008288 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004567 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005290 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008288 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004567 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003810 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004757 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003810 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005290 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014463 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006279 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003989 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004697 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005143 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004940 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005973 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004404 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.014691 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007293 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003824 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.010417 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004105 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004987 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.009137 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003989 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004877 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.014691 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.007293 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010417 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004987 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009137 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003980 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.011447 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003790 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011447 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003790 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003980 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003989 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004697 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005143 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004877 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.014691 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.007293 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010417 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004987 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009137 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004940 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005973 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004404 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.014691 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007293 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003824 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.010417 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004105 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004987 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.009137 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003989 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003980 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.003643
|
||
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= 0.511519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488523 13.293384
|
||
2 0.508048 13.824700
|
||
3 0.511519 13.919148
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.712023952677953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3413 % / 0.5054 %
|
||
|
||
||T1||/||T2|| : 10.8217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668004 |
|
||
| 3 3 | 1 2 | 285 | | 0.668004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.199152
|
||
|
||
|
||
Printed all double excitations greater than 0.018403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.9282 %
|
||
|
||
||T1||/||T2|| : 9.3263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.695028 |
|
||
| 3 3 | 1 2 | 285 | | 0.695028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2060 % / 0.6235 %
|
||
|
||
||T1||/||T2|| : 10.9341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.663300 |
|
||
| 3 3 | 2 2 | 286 | | -0.663300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004378 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005179 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004436 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005838 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004188 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.009597 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004877 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004835 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003825 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006477 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005793 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003751 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005143 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005901 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003944 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005545 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004530 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006554 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004624 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003671 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004076 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003933 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003744 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004588 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004378 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005179 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004436 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005838 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004188 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.009597 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004877 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004835 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003825 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006477 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005793 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003751 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005143 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005901 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003944 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005545 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004530 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006554 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004624 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003671 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004076 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003933 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003744 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004588 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014463 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006279 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008962 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007259 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009568 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004757 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007259 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009568 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004131 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008288 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004567 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005290 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008288 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004567 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003810 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004757 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003810 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005290 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014463 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006279 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003989 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004697 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005143 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004940 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005973 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004404 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.014691 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007293 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003824 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.010417 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004105 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004987 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.009137 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003989 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004877 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.014691 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.007293 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010417 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004987 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009137 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003980 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.011447 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003790 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011447 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003790 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003980 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003989 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004697 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005143 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004877 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.014691 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.007293 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010417 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004987 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009137 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004940 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005973 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004404 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.014691 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007293 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003824 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.010417 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004105 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004987 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.009137 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003989 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003980 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.003643
|
||
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= 0.508048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488522 13.293365
|
||
2 0.508048 13.824676
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.715495740459289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3413 % / 0.5054 %
|
||
|
||
||T1||/||T2|| : 10.8217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668004 |
|
||
| 3 3 | 1 2 | 285 | | 0.668004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.199152
|
||
|
||
|
||
Printed all double excitations greater than 0.018403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.9282 %
|
||
|
||
||T1||/||T2|| : 9.3263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.695028 |
|
||
| 3 3 | 1 2 | 285 | | 0.695028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021322
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488538 13.293789
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.735005485396073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3408 % / 0.5049 %
|
||
|
||
||T1||/||T2|| : 10.8285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668011 |
|
||
| 3 3 | 1 2 | 285 | | 0.668011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.199153
|
||
|
||
|
||
Printed all double excitations greater than 0.018392
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.496278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3737168812 10.1693536394
|
||
2 0.4439042994 12.0792504442
|
||
3 0.4937847720 13.4365671477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.849826372001758
|
||
@@ 2 2 -459.779638953751260
|
||
@@ 2 3 -459.729758481187332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4652 %
|
||
|
||
Double Excitation Contribution : 4.5348 %
|
||
|
||
||T1||/||T2|| : 4.5882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.958698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091994 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9021 %
|
||
|
||
Double Excitation Contribution : 4.0979 %
|
||
|
||
||T1||/||T2|| : 4.8377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.746995 |
|
||
| 1 2 | 3 2 | 161 | | -0.560796 |
|
||
| 1 2 | 4 2 | 162 | | -0.222199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041896 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044233 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195859
|
||
|
||
Printed all double excitations greater than 0.040486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3648 %
|
||
|
||
Double Excitation Contribution : 4.6352 %
|
||
|
||
||T1||/||T2|| : 4.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.605072 |
|
||
| 1 2 | 3 2 | 161 | | 0.735568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049480 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066298 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.045778 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.195310
|
||
|
||
Printed all double excitations greater than 0.043059
|
||
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= 0.493785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373718 10.169378
|
||
2 0.443906 12.079308
|
||
3 0.493786 13.436609
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.729756941971857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4652 %
|
||
|
||
Double Excitation Contribution : 4.5348 %
|
||
|
||
||T1||/||T2|| : 4.5882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.958699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091994 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9021 %
|
||
|
||
Double Excitation Contribution : 4.0979 %
|
||
|
||
||T1||/||T2|| : 4.8377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.746999 |
|
||
| 1 2 | 3 2 | 161 | | -0.560792 |
|
||
| 1 2 | 4 2 | 162 | | -0.222198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041896 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044233 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195859
|
||
|
||
Printed all double excitations greater than 0.040486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3648 %
|
||
|
||
Double Excitation Contribution : 4.6352 %
|
||
|
||
||T1||/||T2|| : 4.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.605064 |
|
||
| 1 2 | 3 2 | 161 | | 0.735574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049479 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066298 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.045778 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.195310
|
||
|
||
Printed all double excitations greater than 0.043059
|
||
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= 0.443906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373773 10.170875
|
||
2 0.443966 12.080939
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.779576912570803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4840 %
|
||
|
||
Double Excitation Contribution : 4.5160 %
|
||
|
||
||T1||/||T2|| : 4.5982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.958798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091692 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195432
|
||
|
||
Printed all double excitations greater than 0.042502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9121 %
|
||
|
||
Double Excitation Contribution : 4.0879 %
|
||
|
||
||T1||/||T2|| : 4.8438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.747067 |
|
||
| 1 2 | 3 2 | 161 | | -0.560804 |
|
||
| 1 2 | 4 2 | 162 | | -0.222158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041739 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044118 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040437
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373847 10.172885
|
||
|
||
Converged root to diff. -0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.849696584725677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5078 %
|
||
|
||
Double Excitation Contribution : 4.4922 %
|
||
|
||
||T1||/||T2|| : 4.6109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.958920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091313 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.195456
|
||
|
||
Printed all double excitations greater than 0.042390
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.486222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3647034597 9.9240859633
|
||
2 0.4088122604 11.1243474865
|
||
3 0.4842091820 13.1760020898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.858839793526556
|
||
@@ 2 2 -459.814730992815385
|
||
@@ 2 3 -459.739334071163114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
|
||
|
||
||T1||/||T2|| : 8.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.963947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038421 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026434 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.035106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
|
||
|
||
||T1||/||T2|| : 10.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.631895 |
|
||
| 1 2 | 3 2 | 161 | | 0.678142 |
|
||
| 1 2 | 4 2 | 162 | | 0.295063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
|
||
|
||
||T1||/||T2|| : 8.6835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.736180 |
|
||
| 1 2 | 3 2 | 161 | | 0.630434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.024752 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.028596 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.033256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022881
|
||
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= 0.484209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364702 9.924039
|
||
2 0.408813 11.124354
|
||
3 0.484208 13.175971
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.739335203555811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
|
||
|
||
||T1||/||T2|| : 8.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.963947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038421 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026434 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.035106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
|
||
|
||
||T1||/||T2|| : 10.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.631897 |
|
||
| 1 2 | 3 2 | 161 | | 0.678140 |
|
||
| 1 2 | 4 2 | 162 | | 0.295063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
|
||
|
||
||T1||/||T2|| : 8.6835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.736176 |
|
||
| 1 2 | 3 2 | 161 | | 0.630439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.024752 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.028595 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.033256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022881
|
||
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= 0.408813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364770 9.925901
|
||
2 0.408883 11.126264
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.814660566560747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3007 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 8.6790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.963991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038229 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026236 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.7525 %
|
||
|
||
||T1||/||T2|| : 10.3503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.631938 |
|
||
| 1 2 | 3 2 | 161 | | 0.678141 |
|
||
| 1 2 | 4 2 | 162 | | 0.295044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.019234
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364810 9.926983
|
||
|
||
Converged root to diff. -0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.858733346480165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2995 % / 1.0064 %
|
||
|
||
||T1||/||T2|| : 8.6936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.964016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038135 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026144 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022855
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.496278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3737168812 10.1693536394
|
||
2 0.4439042994 12.0792504442
|
||
3 0.4937847720 13.4365671477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.849826372001814
|
||
@@ 3 2 -459.779638953751260
|
||
@@ 3 3 -459.729758481187048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4652 %
|
||
|
||
Double Excitation Contribution : 4.5348 %
|
||
|
||
||T1||/||T2|| : 4.5882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.958698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091994 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9021 %
|
||
|
||
Double Excitation Contribution : 4.0979 %
|
||
|
||
||T1||/||T2|| : 4.8377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.746995 |
|
||
| 1 3 | 3 2 | 183 | | -0.560796 |
|
||
| 1 3 | 4 2 | 184 | | -0.222199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041896 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055995 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195859
|
||
|
||
Printed all double excitations greater than 0.040486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3648 %
|
||
|
||
Double Excitation Contribution : 4.6352 %
|
||
|
||
||T1||/||T2|| : 4.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.605072 |
|
||
| 1 3 | 3 2 | 183 | | 0.735568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049480 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059259 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.045778 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.195310
|
||
|
||
Printed all double excitations greater than 0.043059
|
||
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= 0.493785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373718 10.169378
|
||
2 0.443906 12.079308
|
||
3 0.493786 13.436609
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.729756941971345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4652 %
|
||
|
||
Double Excitation Contribution : 4.5348 %
|
||
|
||
||T1||/||T2|| : 4.5882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.958699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091994 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9021 %
|
||
|
||
Double Excitation Contribution : 4.0979 %
|
||
|
||
||T1||/||T2|| : 4.8377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.746999 |
|
||
| 1 3 | 3 2 | 183 | | -0.560792 |
|
||
| 1 3 | 4 2 | 184 | | -0.222198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041896 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055995 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195859
|
||
|
||
Printed all double excitations greater than 0.040486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3648 %
|
||
|
||
Double Excitation Contribution : 4.6352 %
|
||
|
||
||T1||/||T2|| : 4.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.605064 |
|
||
| 1 3 | 3 2 | 183 | | 0.735574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049479 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059259 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.045778 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.195310
|
||
|
||
Printed all double excitations greater than 0.043059
|
||
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= 0.443906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373773 10.170875
|
||
2 0.443966 12.080939
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.779576912570747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4840 %
|
||
|
||
Double Excitation Contribution : 4.5160 %
|
||
|
||
||T1||/||T2|| : 4.5982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.958798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091692 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195432
|
||
|
||
Printed all double excitations greater than 0.042502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9121 %
|
||
|
||
Double Excitation Contribution : 4.0879 %
|
||
|
||
||T1||/||T2|| : 4.8438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.747067 |
|
||
| 1 3 | 3 2 | 183 | | -0.560804 |
|
||
| 1 3 | 4 2 | 184 | | -0.222158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041739 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055850 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040437
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373847 10.172885
|
||
|
||
Converged root to diff. -0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.849696584725507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5078 %
|
||
|
||
Double Excitation Contribution : 4.4922 %
|
||
|
||
||T1||/||T2|| : 4.6109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.958920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091313 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.195456
|
||
|
||
Printed all double excitations greater than 0.042390
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.486222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3647034597 9.9240859633
|
||
2 0.4088122604 11.1243474865
|
||
3 0.4842091820 13.1760020898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.858839793526499
|
||
@@ 3 2 -459.814730992815441
|
||
@@ 3 3 -459.739334071162659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
|
||
|
||
||T1||/||T2|| : 8.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.963947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038421 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.035106 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
|
||
|
||
||T1||/||T2|| : 10.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.631895 |
|
||
| 1 3 | 3 2 | 183 | | 0.678142 |
|
||
| 1 3 | 4 2 | 184 | | 0.295063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
|
||
|
||
||T1||/||T2|| : 8.6835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.736180 |
|
||
| 1 3 | 3 2 | 183 | | 0.630434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.028596 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.033256 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.024752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022881
|
||
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= 0.484209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364702 9.924039
|
||
2 0.408813 11.124354
|
||
3 0.484208 13.175971
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.739335203555299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
|
||
|
||
||T1||/||T2|| : 8.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.963947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038421 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.035106 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
|
||
|
||
||T1||/||T2|| : 10.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.631897 |
|
||
| 1 3 | 3 2 | 183 | | 0.678140 |
|
||
| 1 3 | 4 2 | 184 | | 0.295063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
|
||
|
||
||T1||/||T2|| : 8.6835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.736176 |
|
||
| 1 3 | 3 2 | 183 | | 0.630439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.028595 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.033256 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.024752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022881
|
||
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= 0.408813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364770 9.925901
|
||
2 0.408883 11.126264
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.814660566560690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3007 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 8.6790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.963991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038229 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034882 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.7525 %
|
||
|
||
||T1||/||T2|| : 10.3503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.631938 |
|
||
| 1 3 | 3 2 | 183 | | 0.678141 |
|
||
| 1 3 | 4 2 | 184 | | 0.295044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.019234
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364810 9.926983
|
||
|
||
Converged root to diff. -0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.858733346480108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2995 % / 1.0064 %
|
||
|
||
||T1||/||T2|| : 8.6936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.964016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038135 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034776 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022855
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.568768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5184935932 14.1089283762
|
||
2 0.5222296870 14.2105926582
|
||
3 0.5677961173 15.4505183018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.705049659932001
|
||
@@ 4 2 -459.701313566200838
|
||
@@ 4 3 -459.655747135842262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4481 %
|
||
|
||
Double Excitation Contribution : 4.5519 %
|
||
|
||
||T1||/||T2|| : 4.5792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686812 |
|
||
| 3 2 | 1 2 | 79 | | 0.686812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063612 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056329 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056329 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195395
|
||
|
||
Printed all double excitations greater than 0.042670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6230 %
|
||
|
||
Double Excitation Contribution : 4.3770 %
|
||
|
||
||T1||/||T2|| : 4.6740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686344 |
|
||
| 3 2 | 1 2 | 79 | | -0.686344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053620 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053620 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053620 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195574
|
||
|
||
Printed all double excitations greater than 0.041843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9756 %
|
||
|
||
Double Excitation Contribution : 4.0244 %
|
||
|
||
||T1||/||T2|| : 4.8835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.686689 |
|
||
| 3 2 | 2 2 | 80 | | -0.686689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009240 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010614 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009240 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010614 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008678 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011513 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016791 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.031225 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008215 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015669 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.031225 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015669 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012779 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013966 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009849 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.024596 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008847 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010188 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019142 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024596 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010188 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019142 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.031225 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024596 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015669 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010188 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019142 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008678 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012779 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011513 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013966 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016791 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009849 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.031225 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.024596 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008847 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008215 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015669 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010188 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019142 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013053 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015659 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008343 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008343 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.013053 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013053 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.013053 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015659 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008343 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015659 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015659 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008343 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011556 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013335 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.018495 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012260 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011556 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009394 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010831 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013207 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020373 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011857 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009338 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018826 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013954 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019796 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011765 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018495 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009692 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033582 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016772 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014226 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018826 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012297 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008189 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009279 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008729 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019796 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011765 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018495 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011556 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008672 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017371 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019796 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009817 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011765 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.017178 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010216 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018826 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011100 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008414 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008059 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018826 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009692 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013335 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.018495 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012260 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011556 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009394 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016772 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014226 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018826 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012297 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010831 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013207 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011100 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008414 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008059 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018826 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018826 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013954 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.017178 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008189 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009279 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008672 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017371 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019796 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009817 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011765 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010216 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018826 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033582 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020373 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011857 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009338 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.008024
|
||
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= 0.567796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518494 14.108949
|
||
2 0.522230 14.210609
|
||
3 0.567797 15.450540
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.655746326265785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4481 %
|
||
|
||
Double Excitation Contribution : 4.5519 %
|
||
|
||
||T1||/||T2|| : 4.5792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686812 |
|
||
| 3 2 | 1 2 | 79 | | 0.686812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063612 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056329 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056329 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195395
|
||
|
||
Printed all double excitations greater than 0.042670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6230 %
|
||
|
||
Double Excitation Contribution : 4.3770 %
|
||
|
||
||T1||/||T2|| : 4.6740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686344 |
|
||
| 3 2 | 1 2 | 79 | | -0.686344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053620 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053620 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053620 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195574
|
||
|
||
Printed all double excitations greater than 0.041843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9756 %
|
||
|
||
Double Excitation Contribution : 4.0244 %
|
||
|
||
||T1||/||T2|| : 4.8835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.686689 |
|
||
| 3 2 | 2 2 | 80 | | -0.686689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009240 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010614 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009240 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010614 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008678 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011513 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016791 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.031225 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008215 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015669 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.031225 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015669 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012779 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013966 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009849 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.024596 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008847 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010188 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019142 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024596 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010188 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019142 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.031225 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024596 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015669 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010188 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019142 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008678 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012779 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011513 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013966 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016791 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009849 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.031225 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.024596 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008847 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008215 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015669 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010188 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019142 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013053 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015659 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008343 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008343 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.013053 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013053 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.013053 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015659 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008343 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015659 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015659 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008343 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011556 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013335 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.018495 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012260 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011556 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009394 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010831 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013207 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020373 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011857 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009338 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018826 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013954 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019796 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011765 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018495 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009692 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033582 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016772 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014226 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018826 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012297 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008189 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009279 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008729 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019796 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011765 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018495 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011556 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008672 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017371 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019796 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009817 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011765 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.017178 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010216 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018826 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011100 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008414 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008059 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018826 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009692 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013335 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.018495 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012260 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011556 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009394 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016772 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014226 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018826 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012297 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010831 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013207 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011100 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008414 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008059 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018826 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018826 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013954 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.017178 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008189 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009279 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008672 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017371 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019796 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009817 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011765 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010216 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018826 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033582 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020373 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011857 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009338 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.008024
|
||
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= 0.522230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518550 14.110455
|
||
2 0.522278 14.211894
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.701265731704780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4617 %
|
||
|
||
Double Excitation Contribution : 4.5383 %
|
||
|
||
||T1||/||T2|| : 4.5864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686862 |
|
||
| 3 2 | 1 2 | 79 | | 0.686862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063497 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056182 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056182 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195409
|
||
|
||
Printed all double excitations greater than 0.042606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6362 %
|
||
|
||
Double Excitation Contribution : 4.3638 %
|
||
|
||
||T1||/||T2|| : 4.6814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686393 |
|
||
| 3 2 | 1 2 | 79 | | -0.686393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053478 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053478 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053478 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195588
|
||
|
||
Printed all double excitations greater than 0.041779
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518553 14.110533
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.704990690499358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4617 %
|
||
|
||
Double Excitation Contribution : 4.5383 %
|
||
|
||
||T1||/||T2|| : 4.5864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686862 |
|
||
| 3 2 | 1 2 | 79 | | 0.686862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063497 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056182 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056182 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195409
|
||
|
||
Printed all double excitations greater than 0.042606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.543446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5080192965 13.8239082639
|
||
2 0.5231986701 14.2369600308
|
||
3 0.5432392616 14.7822922645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.715523956652078
|
||
@@ 4 2 -459.700344583055767
|
||
@@ 4 3 -459.680303991609890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2088 % / 0.9302 %
|
||
|
||
||T1||/||T2|| : 9.3164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.695019 |
|
||
| 3 2 | 1 2 | 79 | | 0.695019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025665 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021391 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021391 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198858
|
||
|
||
|
||
Printed all double excitations greater than 0.021345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2279 % / 1.1238 %
|
||
|
||
||T1||/||T2|| : 8.5429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698008 |
|
||
| 3 2 | 1 2 | 79 | | -0.698008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030926 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.7332 %
|
||
|
||
||T1||/||T2|| : 10.6048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692600 |
|
||
| 3 2 | 2 2 | 80 | | 0.692600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003832 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003832 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005053 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005442 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005053 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005442 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004390 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005214 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004210 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007632 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005184 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004437 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015687 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007932 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005933 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004341 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003879 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004599 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011576 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005076 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009114 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004437 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015687 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004599 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011576 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007932 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005076 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009114 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004390 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005214 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004210 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007632 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005933 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004341 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005184 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003879 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005813 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003932 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005393 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003932 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007120 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005049 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005250 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007120 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008050 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004352 |
|
||
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003908 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005393 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006872 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008050 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005568 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004315 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004352 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005813 |
|
||
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003908 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006486 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006848 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003799 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.009574 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006116 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003792 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004003 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005965 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004735 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003874 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005458 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003841 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006704 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007623 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006074 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004818 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005073 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016811 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005843 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006761 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006175 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004137 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003882 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004255 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004894 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004543 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005877 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003894 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003818 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004351 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008803 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006056 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010305 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004978 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005964 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008645 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004915 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003923 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005144 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009604 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005468 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003836 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003894 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006486 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006848 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003799 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.009574 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006116 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003792 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004003 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005965 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004735 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005843 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006761 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006175 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004137 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003874 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005458 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003841 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006704 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005468 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003836 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005073 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005877 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008645 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003882 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004894 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004351 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008803 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006056 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010305 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004978 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005964 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003923 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005144 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009604 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016811 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004915 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007623 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003818 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006074 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004818 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.003755
|
||
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= 0.543239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508019 13.823907
|
||
2 0.523199 14.236958
|
||
3 0.543239 14.782293
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.680303949200095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2088 % / 0.9302 %
|
||
|
||
||T1||/||T2|| : 9.3164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.695019 |
|
||
| 3 2 | 1 2 | 79 | | 0.695019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025665 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021391 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021391 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198858
|
||
|
||
|
||
Printed all double excitations greater than 0.021345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2279 % / 1.1238 %
|
||
|
||
||T1||/||T2|| : 8.5429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698008 |
|
||
| 3 2 | 1 2 | 79 | | -0.698008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030926 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.7332 %
|
||
|
||
||T1||/||T2|| : 10.6048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692600 |
|
||
| 3 2 | 2 2 | 80 | | 0.692600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003832 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003832 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005053 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005442 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005053 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005442 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004390 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005214 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004210 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007632 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005184 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004437 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015687 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007932 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005933 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004341 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003879 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004599 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011576 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005076 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009114 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004437 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015687 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004599 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011576 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007932 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005076 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009114 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004390 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005214 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004210 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007632 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005933 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004341 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005184 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003879 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005813 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003932 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005393 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003932 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007120 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005049 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005250 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007120 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008050 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004352 |
|
||
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003908 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005393 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006872 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008050 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005568 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004315 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004352 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005813 |
|
||
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003908 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006486 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006848 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003799 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.009574 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006116 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003792 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004003 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005965 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004735 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003874 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005458 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003841 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006704 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007623 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006074 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004818 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005073 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016811 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005843 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006761 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006175 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004137 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003882 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004255 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004894 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004543 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005877 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003894 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003818 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004351 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008803 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006056 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010305 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004978 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005964 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008645 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004915 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003923 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005144 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009604 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005468 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003836 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003894 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006486 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006848 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003799 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.009574 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006116 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003792 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004003 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005965 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004735 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005843 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006761 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006175 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004137 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003874 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005458 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003841 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006704 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005468 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003836 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005073 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005877 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008645 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003882 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004894 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004351 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008803 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006056 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010305 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004978 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005964 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003923 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005144 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009604 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016811 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004915 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007623 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003818 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006074 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004818 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.003755
|
||
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= 0.523199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508038 13.824408
|
||
2 0.523220 14.237547
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.700323030676202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 0.9291 %
|
||
|
||
||T1||/||T2|| : 9.3222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.695025 |
|
||
| 3 2 | 1 2 | 79 | | 0.695025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025636 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021365 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021365 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2276 % / 1.1223 %
|
||
|
||
||T1||/||T2|| : 8.5486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698015 |
|
||
| 3 2 | 1 2 | 79 | | -0.698015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030899 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023237
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508034 13.824302
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.715509496836432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 0.9291 %
|
||
|
||
||T1||/||T2|| : 9.3222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.695025 |
|
||
| 3 2 | 1 2 | 79 | | 0.695025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025636 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021365 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021365 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021332
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.8391020745
|
||
Total MP2 energy: -460.1983888082
|
||
Total CC2 energy: -460.1995127354
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5237115 | 14.25092 | 114941.392 | 97.65 |
|
||
| ^1A1 | 2 | 0.5618696 | 15.28925 | 123316.129 | 96.38 |
|
||
| ^1A1 | 3 | 0.5698291 | 15.50584 | 125063.041 | 96.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4906631 | 13.35162 | 107688.094 | 99.42 |
|
||
| ^3A1 | 2 | 0.5117758 | 13.92613 | 112321.805 | 99.24 |
|
||
| ^3A1 | 3 | 0.5151423 | 14.01773 | 113060.657 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3769137 | 10.25634 | 82722.988 | 96.91 |
|
||
| ^1B1 | 2 | 0.4492088 | 12.22359 | 98589.925 | 97.43 |
|
||
| ^1B1 | 3 | 0.4990099 | 13.57875 | 109520.020 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3675510 | 10.00157 | 80668.111 | 99.07 |
|
||
| ^3B1 | 2 | 0.4124729 | 11.22396 | 90527.348 | 99.39 |
|
||
| ^3B1 | 3 | 0.4883181 | 13.28781 | 107173.430 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3769137 | 10.25634 | 82722.988 | 96.91 |
|
||
| ^1B2 | 2 | 0.4492088 | 12.22359 | 98589.925 | 97.43 |
|
||
| ^1B2 | 3 | 0.4990099 | 13.57875 | 109520.020 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3675510 | 10.00157 | 80668.111 | 99.07 |
|
||
| ^3B2 | 2 | 0.4124729 | 11.22396 | 90527.348 | 99.39 |
|
||
| ^3B2 | 3 | 0.4883181 | 13.28781 | 107173.430 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5237116 | 14.25092 | 114941.401 | 97.15 |
|
||
| ^1A2 | 2 | 0.5273802 | 14.35075 | 115746.578 | 97.29 |
|
||
| ^1A2 | 3 | 0.5748226 | 15.64172 | 126158.979 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5117758 | 13.92613 | 112321.807 | 99.24 |
|
||
| ^3A2 | 2 | 0.5285591 | 14.38283 | 116005.323 | 99.13 |
|
||
| ^3A2 | 3 | 0.5475711 | 14.90017 | 120177.958 | 99.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.6758012127
|
||
2 ^1A1 -459.6376431048
|
||
3 ^1A1 -459.6296835880
|
||
1 ^3A1 -459.7088496724
|
||
2 ^3A1 -459.6877369331
|
||
3 ^3A1 -459.6843704723
|
||
1 ^1B1 -459.8225990670
|
||
2 ^1B1 -459.7503039805
|
||
3 ^1B1 -459.7005028018
|
||
1 ^3B1 -459.8319617727
|
||
2 ^3B1 -459.7870397856
|
||
3 ^3B1 -459.7111946549
|
||
1 ^1B2 -459.8225990670
|
||
2 ^1B2 -459.7503039805
|
||
3 ^1B2 -459.7005028018
|
||
1 ^3B2 -459.8319617727
|
||
2 ^3B2 -459.7870397856
|
||
3 ^3B2 -459.7111946549
|
||
1 ^1A2 -459.6758011720
|
||
2 ^1A2 -459.6721325156
|
||
3 ^1A2 -459.6246901277
|
||
1 ^3A2 -459.6877369201
|
||
2 ^3A2 -459.6709535873
|
||
3 ^3A2 -459.6519416646
|
||
|
||
|
||
Total SCF energy: -459.8391020745
|
||
Total RSTAR energy: -460.1995127354
|
||
Total CCSD energy: -460.2129881956
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5207716 | 14.17092 | 114296.164 | 96.83 |
|
||
| ^1A1 | 2 | 0.5578628 | 15.18022 | 122436.727 | 94.89 |
|
||
| ^1A1 | 3 | 0.5675609 | 15.44412 | 124565.218 | 95.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4893340 | 13.31546 | 107396.405 | 99.29 |
|
||
| ^3A1 | 2 | 0.5097532 | 13.87109 | 111877.895 | 99.06 |
|
||
| ^3A1 | 3 | 0.5118076 | 13.92699 | 112328.781 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3763415 | 10.24077 | 82597.418 | 96.32 |
|
||
| ^1B1 | 2 | 0.4456346 | 12.12634 | 97805.499 | 96.47 |
|
||
| ^1B1 | 3 | 0.4962785 | 13.50442 | 108920.537 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3667525 | 9.97984 | 80492.858 | 98.94 |
|
||
| ^3B1 | 2 | 0.4094491 | 11.14168 | 89863.691 | 99.20 |
|
||
| ^3B1 | 3 | 0.4862223 | 13.23078 | 106713.460 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3763415 | 10.24077 | 82597.418 | 96.32 |
|
||
| ^1B2 | 2 | 0.4456346 | 12.12634 | 97805.499 | 96.47 |
|
||
| ^1B2 | 3 | 0.4962785 | 13.50442 | 108920.537 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3667525 | 9.97984 | 80492.858 | 98.94 |
|
||
| ^3B2 | 2 | 0.4094491 | 11.14168 | 89863.691 | 99.20 |
|
||
| ^3B2 | 3 | 0.4862223 | 13.23078 | 106713.460 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5207712 | 14.17091 | 114296.073 | 96.20 |
|
||
| ^1A2 | 2 | 0.5244608 | 14.27130 | 115105.838 | 96.40 |
|
||
| ^1A2 | 3 | 0.5687679 | 15.47696 | 124830.114 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5097534 | 13.87110 | 111877.948 | 99.06 |
|
||
| ^3A2 | 2 | 0.5250818 | 14.28820 | 115242.141 | 98.89 |
|
||
| ^3A2 | 3 | 0.5434464 | 14.78793 | 119272.706 | 99.23 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.6922165512
|
||
2 ^1A1 -459.6551254140
|
||
3 ^1A1 -459.6454272957
|
||
1 ^3A1 -459.7236541635
|
||
2 ^3A1 -459.7032349957
|
||
3 ^3A1 -459.7011806074
|
||
1 ^1B1 -459.8366466649
|
||
2 ^1B1 -459.7673535473
|
||
3 ^1B1 -459.7167097074
|
||
1 ^3B1 -459.8462357455
|
||
2 ^3B1 -459.8035390881
|
||
3 ^3B1 -459.7267658916
|
||
1 ^1B2 -459.8366466649
|
||
2 ^1B2 -459.7673535473
|
||
3 ^1B2 -459.7167097074
|
||
1 ^3B2 -459.8462357455
|
||
2 ^3B2 -459.8035390881
|
||
3 ^3B2 -459.7267658916
|
||
1 ^1A2 -459.6922169625
|
||
2 ^1A2 -459.6885274048
|
||
3 ^1A2 -459.6442203427
|
||
1 ^3A2 -459.7032347508
|
||
2 ^3A2 -459.6879063610
|
||
3 ^3A2 -459.6695417535
|
||
|
||
|
||
Total SCF energy: -459.8391020745
|
||
Total RSTAR energy: -460.2129881956
|
||
Total CC3 energy: -460.2235432532
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5185560 | 14.11063 | 113809.876 | 96.25 |
|
||
| ^1A1 | 2 | 0.5543682 | 15.08513 | 121669.748 | 93.39 |
|
||
| ^1A1 | 3 | 0.5636394 | 15.33741 | 123704.541 | 94.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4885378 | 13.29379 | 107221.646 | 99.15 |
|
||
| ^3A1 | 2 | 0.5080475 | 13.82468 | 111503.540 | 98.86 |
|
||
| ^3A1 | 3 | 0.5115193 | 13.91915 | 112265.509 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3738467 | 10.17289 | 82049.859 | 95.51 |
|
||
| ^1B1 | 2 | 0.4439663 | 12.08094 | 97439.348 | 95.91 |
|
||
| ^1B1 | 3 | 0.4937863 | 13.43661 | 108373.568 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3648099 | 9.92698 | 80066.519 | 98.69 |
|
||
| ^3B1 | 2 | 0.4088827 | 11.12626 | 89739.376 | 99.08 |
|
||
| ^3B1 | 3 | 0.4842080 | 13.17597 | 106271.382 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3738467 | 10.17289 | 82049.859 | 95.51 |
|
||
| ^1B2 | 2 | 0.4439663 | 12.08094 | 97439.348 | 95.91 |
|
||
| ^1B2 | 3 | 0.4937863 | 13.43661 | 108373.568 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3648099 | 9.92698 | 80066.519 | 98.69 |
|
||
| ^3B2 | 2 | 0.4088827 | 11.12626 | 89739.376 | 99.08 |
|
||
| ^3B2 | 3 | 0.4842080 | 13.17597 | 106271.382 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5185526 | 14.11053 | 113809.131 | 95.46 |
|
||
| ^1A2 | 2 | 0.5222775 | 14.21189 | 114626.665 | 95.64 |
|
||
| ^1A2 | 3 | 0.5677969 | 15.45054 | 124617.020 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5080338 | 13.82430 | 111500.520 | 98.86 |
|
||
| ^3A2 | 2 | 0.5232202 | 14.23755 | 114833.564 | 98.65 |
|
||
| ^3A2 | 3 | 0.5432393 | 14.78229 | 119227.245 | 99.12 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.7049873001
|
||
2 ^1A1 -459.6691750877
|
||
3 ^1A1 -459.6599038885
|
||
1 ^3A1 -459.7350054854
|
||
2 ^3A1 -459.7154957405
|
||
3 ^3A1 -459.7120239527
|
||
1 ^1B1 -459.8496965847
|
||
2 ^1B1 -459.7795769126
|
||
3 ^1B1 -459.7297569420
|
||
1 ^3B1 -459.8587333465
|
||
2 ^3B1 -459.8146605666
|
||
3 ^3B1 -459.7393352036
|
||
1 ^1B2 -459.8496965847
|
||
2 ^1B2 -459.7795769126
|
||
3 ^1B2 -459.7297569420
|
||
1 ^3B2 -459.8587333465
|
||
2 ^3B2 -459.8146605666
|
||
3 ^3B2 -459.7393352036
|
||
1 ^1A2 -459.7049906905
|
||
2 ^1A2 -459.7012657317
|
||
3 ^1A2 -459.6557463263
|
||
1 ^3A2 -459.7155094968
|
||
2 ^3A2 -459.7003230307
|
||
3 ^3A2 -459.6803039492
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 45342.263 11850.815
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:32:01 2020
|
||
Host name : nazare074.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 12 hours 35 minutes 46 seconds
|
||
Total wall time used in DALTON: 3 hours 17 minutes 32 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:32:01 2020
|
||
Host name : nazare074.cluster
|