8264 lines
336 KiB
Plaintext
8264 lines
336 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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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)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Thu Jan 16 08:15:56 2020
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Host name : nazare094.cluster
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|
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* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=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 2.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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||
1: CO/Scan
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2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
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||
|
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Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 1.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
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||
Basis set file used for this atomic type with Z = 1 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
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Atomic type no. 2
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--------------------
|
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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-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.05602657 Isotope 1
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||
1 : 0.00000000 0.00000000 -1.94397343 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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
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 -1.9439734263
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
|
||
|
||
|
||
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 : 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.097255 0.000000 1.000000 0.000000
|
||
IC 1.097255 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 460584.68 MHz ( 15.363451 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 8.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
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 -0.99152167 -2.52019655 -8.40647083
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.07 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 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
|
||
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
|
||
-0.266734 -0.222224 -0.079826 -0.017009
|
||
|
||
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) : Thu Jan 16 08:15:56 2020
|
||
Host name : nazare094.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 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** 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 )
|
||
@ 1 -459.909164986 1.38D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.002456
|
||
@ MULPOP H 0.12; Cl -0.12;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.033273875 2.80D-01 -1.24D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.998481
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.040970398 7.62D-02 -7.70D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.999164
|
||
@ MULPOP H 0.03; Cl -0.03;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.041648014 1.57D-02 -6.78D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.998993
|
||
@ MULPOP H 0.05; Cl -0.05;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.041688069 1.89D-03 -4.01D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.998998
|
||
@ MULPOP H 0.05; Cl -0.05;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.041688545 3.39D-04 -4.76D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.999000
|
||
@ MULPOP H 0.05; Cl -0.05;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.041688557 8.24D-05 -1.25D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.999001
|
||
@ MULPOP H 0.05; Cl -0.05;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.041688558 1.40D-05 -9.36D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.999001
|
||
@ MULPOP H 0.05; Cl -0.05;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.041688558 7.83D-07 -2.56D-11 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.041688558066 7.83D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.83394639 -10.56557190 -8.03592949 -1.16756929 -0.66296866
|
||
0.19286296 0.48328606 0.73157958 0.97628294 0.99131765
|
||
1.51234296 2.92998373 3.29302712
|
||
|
||
2 B1 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658
|
||
|
||
|
||
3 B2 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658
|
||
|
||
|
||
4 A2 0.97628294
|
||
|
||
E(LUMO) : 0.19286296 au (symmetry 1)
|
||
- E(HOMO) : -0.47776313 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.67062610 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.041688558066
|
||
@ Nuclear repulsion: 8.500000000000
|
||
@ Electronic energy: -468.541688558066
|
||
|
||
@ Final gradient norm: 0.000000783078
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:15:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 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 -0.0008 0.0027 -0.4727 0.6516 -0.1265 1.4719
|
||
2 H :s 0.0001 0.0020 -0.0021 0.2211 -0.2602 -1.9695 -1.0194
|
||
3 H :pz 0.0000 -0.0003 0.0007 -0.0485 0.0313 -0.0107 -0.1226
|
||
4 Cl :s -1.0000 0.0000 -0.0000 0.0011 0.0022 -0.0241 0.0231
|
||
5 Cl :s -0.0001 1.0020 -0.0062 0.0138 0.0076 -0.1398 0.1442
|
||
6 Cl :s -0.0007 0.0110 0.0034 -0.8765 -0.3495 0.0721 0.1703
|
||
7 Cl :s -0.0003 -0.0011 -0.0009 0.0785 -0.1941 1.4517 -0.5590
|
||
8 Cl :pz 0.0000 -0.0069 -0.9999 -0.0202 0.0193 0.0045 -0.0550
|
||
9 Cl :pz -0.0000 -0.0024 -0.0002 0.1402 -0.7655 -0.3022 -0.1848
|
||
10 Cl :pz 0.0001 0.0022 0.0013 -0.0669 0.1243 -0.7688 0.9447
|
||
11 Cl :dxx 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945
|
||
12 Cl :dyy 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945
|
||
13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0092 0.0367 -0.0343 0.2668
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s 0.0342 0.0000 -0.2444 1.8073 3.6352 1.4780
|
||
2 H :s -0.0592 -0.0000 2.0196 -0.8693 -1.2487 -1.3930
|
||
3 H :pz -0.1694 0.0000 0.2541 -0.4638 1.9361 0.5745
|
||
4 Cl :s 0.1121 -0.0000 0.1908 0.0683 -0.0621 -0.0455
|
||
5 Cl :s 0.7161 -0.0000 1.2514 0.4391 -0.5412 0.3282
|
||
6 Cl :s 1.6694 -0.0000 2.8998 0.8139 -1.6908 3.0554
|
||
7 Cl :s -2.4293 0.0000 -5.1977 -1.5915 -0.4306 1.0675
|
||
8 Cl :pz 0.1107 0.0000 -0.0958 -0.0674 0.4921 0.1888
|
||
9 Cl :pz 1.2647 0.0000 -0.9982 -0.1822 2.6788 1.0794
|
||
10 Cl :pz -1.4426 -0.0000 1.9211 0.8044 -0.8106 -0.7985
|
||
11 Cl :dxx 0.0904 -0.5000 0.2309 0.3446 0.4095 -1.0243
|
||
12 Cl :dyy 0.0904 0.5000 0.2309 0.3446 0.4095 -1.0243
|
||
13 Cl :dzz 0.3071 -0.0000 0.0764 -0.4469 -0.6803 -1.3595
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0002 -0.0300 0.0978 -0.2951 1.1612
|
||
2 Cl :px 1.0000 0.0017 0.1864 0.0386 -0.0393
|
||
3 Cl :px -0.0020 -0.9686 1.7609 0.3851 -0.3348
|
||
4 Cl :px 0.0003 -0.0240 -2.0514 -0.2894 -0.0565
|
||
5 Cl :dxz -0.0003 0.0194 -0.0982 0.8227 0.7789
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0002 -0.0300 0.0978 -0.2951 1.1612
|
||
2 Cl :py 1.0000 0.0017 0.1864 0.0386 -0.0393
|
||
3 Cl :py -0.0020 -0.9686 1.7609 0.3851 -0.3348
|
||
4 Cl :py 0.0003 -0.0240 -2.0514 -0.2894 -0.0565
|
||
5 Cl :dyz -0.0003 0.0194 -0.0982 0.8227 0.7789
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:15:56 2020
|
||
Host name : nazare094.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 : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.1964902588177893
|
||
Iter. 1: Coupled cluster CC2 energy : -460.1964897787942732
|
||
Iter. 2: Coupled cluster CC2 energy : -460.1968620004556101
|
||
Iter. 3: Coupled cluster CC2 energy : -460.1968684118697297
|
||
Iter. 4: Coupled cluster CC2 energy : -460.1968650583350495
|
||
Iter. 5: Coupled cluster CC2 energy : -460.1968650114695265
|
||
Iter. 6: Coupled cluster CC2 energy : -460.1968650704838524
|
||
Iter. 7: Coupled cluster CC2 energy : -460.1968650686318938
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.196865068632
|
||
Final 2-norm of the CC vector function: 3.38432281D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0416885581
|
||
|
||
Total MP2 energy: -460.1964902588
|
||
|
||
Total CC2 energy: -460.1968650686
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5604243247 15.2499216207
|
||
2 0.8080679338 21.9886470133
|
||
3 0.8566472913 23.3105585748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.636440743905894
|
||
@@ 1 2 -459.388797134872675
|
||
@@ 1 3 -459.340217777376495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4133 %
|
||
|
||
Double Excitation Contribution : 2.5867 %
|
||
|
||
||T1||/||T2|| : 6.1367
|
||
|
||
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 | 33 | | 0.979444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045581 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.044873 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059167 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040106 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.041303 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040106 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.041303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.197396
|
||
|
||
Printed all double excitations greater than 0.032166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8595 %
|
||
|
||
Double Excitation Contribution : 2.1405 %
|
||
|
||
||T1||/||T2|| : 6.7615
|
||
|
||
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 | 34 | | 0.915146 |
|
||
| 2 2 | 2 2 | 45 | | -0.233578 |
|
||
| 3 3 | 2 2 | 51 | | -0.233577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.041099 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.034646 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040644 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.197848
|
||
|
||
Printed all double excitations greater than 0.029261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7014 %
|
||
|
||
Double Excitation Contribution : 1.2986 %
|
||
|
||
||T1||/||T2|| : 8.7183
|
||
|
||
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 | 44 | | -0.701870 |
|
||
| 3 3 | 1 2 | 50 | | 0.701870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.027675 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.027674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
Printed all double excitations greater than 0.022791
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5048391779 13.7373728332
|
||
2 0.7030689008 19.1314779863
|
||
3 0.7609784099 20.7072758866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.692025890763659
|
||
@@ 1 2 -459.493796167812206
|
||
@@ 1 3 -459.435886658757681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1714 % / 0.4647 %
|
||
|
||
||T1||/||T2|| : 12.4979
|
||
|
||
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 | 33 | | 0.952525 |
|
||
| 1 1 | 2 5 | 34 | | -0.245237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020476 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.017555 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018629 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.016640 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.017632 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018629 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.016640 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.017632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.015952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1185 % / 0.3831 %
|
||
|
||
||T1||/||T2|| : 14.0835
|
||
|
||
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 | 33 | | 0.248731 |
|
||
| 1 1 | 2 5 | 34 | | 0.935199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017332 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014519 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018141 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.014165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 0.1500 %
|
||
|
||
||T1||/||T2|| : 21.0512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.215554 |
|
||
| 1 1 | 3 5 | 35 | | 0.210910 |
|
||
| 2 2 | 1 2 | 44 | | 0.665296 |
|
||
| 3 3 | 1 2 | 50 | | 0.665291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010534 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010534 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010523 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010534 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199775
|
||
|
||
|
||
Printed all double excitations greater than 0.009490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3770277556 10.2594471159
|
||
2 0.6114792420 16.6391965917
|
||
3 0.8354204721 22.7329474426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.819837313014148
|
||
@@ 2 2 -459.585385826586958
|
||
@@ 2 3 -459.361444596553042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7894 %
|
||
|
||
Double Excitation Contribution : 2.2106 %
|
||
|
||
||T1||/||T2|| : 6.6511
|
||
|
||
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 | 24 | | 0.978872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.041012 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039501 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.046614 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.040686 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.040465 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.031606 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.031606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.197777
|
||
|
||
Printed all double excitations greater than 0.029736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1211 %
|
||
|
||
Double Excitation Contribution : 1.8789 %
|
||
|
||
||T1||/||T2|| : 7.2266
|
||
|
||
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 | 25 | | 0.974500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027990 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.034706 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.048235 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.031040 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.031040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
Printed all double excitations greater than 0.027414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9067 %
|
||
|
||
Double Excitation Contribution : 2.0933 %
|
||
|
||
||T1||/||T2|| : 6.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.982679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041231 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037810 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.032057 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029325 |
|
||
| 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | 0.030440 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.030440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
Printed all double excitations greater than 0.028936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3556321878 9.6772440999
|
||
2 0.5701537380 15.5146724226
|
||
3 0.8075414488 21.9743206291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.841232880822247
|
||
@@ 2 2 -459.626711330664762
|
||
@@ 2 3 -459.389323619818128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 0.4752 %
|
||
|
||
||T1||/||T2|| : 12.3292
|
||
|
||
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 | 24 | | 0.972914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019830 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018825 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.024736 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018629 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.019385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1235 % / 0.3784 %
|
||
|
||
||T1||/||T2|| : 14.0792
|
||
|
||
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 | 25 | | 0.970048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.014172 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.015041 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.015041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 0.4100 %
|
||
|
||
||T1||/||T2|| : 13.5324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.977746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3770277556 10.2594471159
|
||
2 0.6114792420 16.6391965917
|
||
3 0.8354204721 22.7329474426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.819837313014148
|
||
@@ 3 2 -459.585385826586958
|
||
@@ 3 3 -459.361444596553042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7894 %
|
||
|
||
Double Excitation Contribution : 2.2106 %
|
||
|
||
||T1||/||T2|| : 6.6511
|
||
|
||
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 | 26 | | 0.978872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.031606 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.040465 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.041012 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039501 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.040686 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.046614 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.031606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.197777
|
||
|
||
Printed all double excitations greater than 0.029736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1211 %
|
||
|
||
Double Excitation Contribution : 1.8789 %
|
||
|
||
||T1||/||T2|| : 7.2266
|
||
|
||
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 | 27 | | 0.974500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027990 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.031040 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.034706 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.048235 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.031040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
Printed all double excitations greater than 0.027414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9067 %
|
||
|
||
Double Excitation Contribution : 2.0933 %
|
||
|
||
||T1||/||T2|| : 6.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.982679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.030440 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037810 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.032057 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.041231 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029325 |
|
||
| 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | -0.030440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
Printed all double excitations greater than 0.028936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3556321878 9.6772440999
|
||
2 0.5701537380 15.5146724226
|
||
3 0.8075414488 21.9743206291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.841232880822247
|
||
@@ 3 2 -459.626711330664762
|
||
@@ 3 3 -459.389323619818128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 0.4752 %
|
||
|
||
||T1||/||T2|| : 12.3292
|
||
|
||
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 | 26 | | 0.972914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019830 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018825 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.019385 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.024736 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1235 % / 0.3784 %
|
||
|
||
||T1||/||T2|| : 14.0792
|
||
|
||
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 | 27 | | 0.970048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.015041 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.014172 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.015041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 0.4100 %
|
||
|
||
||T1||/||T2|| : 13.5324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.977746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.020199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.866
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8559540215 23.2916937442
|
||
2 0.8566473771 23.3105609101
|
||
3 0.9190055287 25.0074125318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.340911047165662
|
||
@@ 4 2 -459.340217691554074
|
||
@@ 4 3 -459.277859539958570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5456 %
|
||
|
||
Double Excitation Contribution : 1.4544 %
|
||
|
||
||T1||/||T2|| : 8.2314
|
||
|
||
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 | 15 | | -0.700580 |
|
||
| 3 2 | 1 2 | 9 | | 0.700580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027631 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.027631 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.027631 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198540
|
||
|
||
Printed all double excitations greater than 0.024120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5451 %
|
||
|
||
Double Excitation Contribution : 1.4549 %
|
||
|
||
||T1||/||T2|| : 8.2301
|
||
|
||
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 | 15 | | 0.701314 |
|
||
| 3 2 | 1 2 | 9 | | 0.701314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027652 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.027652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.198540
|
||
|
||
Printed all double excitations greater than 0.024124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6258 %
|
||
|
||
Double Excitation Contribution : 1.3742 %
|
||
|
||
||T1||/||T2|| : 8.4718
|
||
|
||
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 | 16 | | -0.700837 |
|
||
| 3 2 | 2 2 | 10 | | 0.700837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.029283 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.029283 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.029283 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.029283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198621
|
||
|
||
Printed all double excitations greater than 0.023445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8181724313 22.2636043773
|
||
2 0.8587447913 23.3676344545
|
||
3 0.8802088832 23.9517021063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.378692637363031
|
||
@@ 4 2 -459.338120277327960
|
||
@@ 4 3 -459.316656185412285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0929 % / 0.2857 %
|
||
|
||
||T1||/||T2|| : 16.2212
|
||
|
||
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 | 15 | | 0.703924 |
|
||
| 3 2 | 1 2 | 9 | | 0.703924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013017 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199621
|
||
|
||
|
||
Printed all double excitations greater than 0.012306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0895 % / 0.3425 %
|
||
|
||
||T1||/||T2|| : 15.1830
|
||
|
||
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 | 15 | | 0.704473 |
|
||
| 3 2 | 1 2 | 9 | | -0.704473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009946 |
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002635 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009815 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002635 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004368 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005535 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004368 |
|
||
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002952 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.005192 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002738 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005535 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009815 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.005192 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002738 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.005784 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008594 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.008162 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.003987 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.003487 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005748 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008162 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.003003 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.004917 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003177 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.004917 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006286 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.005322 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003291 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005531 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003291 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005748 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008162 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.004917 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003291 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.005784 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006286 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008594 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.003003 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.005322 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.008162 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.004917 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003291 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.003987 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005531 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.003487 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003177 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.004783 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004884 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005725 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005359 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010437 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.004361 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008677 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003521 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.004783 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.002736 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.004783 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010404 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008677 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003731 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.008017 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004071 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.003908 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.003521 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004745 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003731 |
|
||
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004378 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004884 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.003667 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004884 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.004783 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004884 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.010437 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005359 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005725 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.004575 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.002736 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.007626 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.008017 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.003667 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005359 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.005359 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004071 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003284 |
|
||
| 1 1 3 2 | 3 8 2 2 | 28 31 | (+) 1018 | -0.002933 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008159 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004626 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003463 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005748 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.008159 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003742 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010659 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003402 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004394 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004930 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.004626 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003539 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.006038 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.003788 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.003423 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.002838 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006478 |
|
||
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003660 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008159 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004626 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.002745 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004882 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005283 |
|
||
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.002907 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.002745 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004882 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003463 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005748 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.008159 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003742 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003539 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004394 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004930 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.004626 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010659 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005283 |
|
||
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.002907 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006478 |
|
||
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003660 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.006038 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.003788 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.003423 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.002838 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9983
|
||
|
||
|
||
Printed all single excitations greater than 0.199568
|
||
|
||
|
||
Printed all double excitations greater than 0.002629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0678 % / 0.2357 %
|
||
|
||
||T1||/||T2|| : 18.1231
|
||
|
||
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 | 16 | | 0.701305 |
|
||
| 3 2 | 2 2 | 10 | | 0.701305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.013858 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.013858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199696
|
||
|
||
|
||
Printed all double excitations greater than 0.011019
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.1968650686318938
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2085816064391111
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2110985235727298
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2111924030887735
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2111947981081244
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2111914877684740
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2111922451746295
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2111922490635720
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.211192249064
|
||
Final 2-norm of the CC vector function: 4.41158457D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0416885581
|
||
|
||
Total RSTAR energy: -460.1968650686
|
||
|
||
Total CCSD energy: -460.2111922491
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.5545724990 15.0906853425
|
||
2 0.7994380408 21.7538156790
|
||
3 0.8504804195 23.1427494576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.656619750065886
|
||
@@ 1 2 -459.411754208310867
|
||
@@ 1 3 -459.360711829581874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9806 %
|
||
|
||
Double Excitation Contribution : 4.0194 %
|
||
|
||
||T1||/||T2|| : 4.8866
|
||
|
||
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 | 33 | | 0.972019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.053632 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.054355 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.073916 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044769 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.042541 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.042236 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044769 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.042541 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.042236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
Printed all double excitations greater than 0.040097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8826 %
|
||
|
||
Double Excitation Contribution : 4.1174 %
|
||
|
||
||T1||/||T2|| : 4.8257
|
||
|
||
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 | 34 | | 0.901380 |
|
||
| 2 2 | 2 2 | 45 | | -0.230513 |
|
||
| 3 3 | 2 2 | 51 | | -0.230513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.051560 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.050816 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046793 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195839
|
||
|
||
Printed all double excitations greater than 0.040583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0734 %
|
||
|
||
Double Excitation Contribution : 2.9266 %
|
||
|
||
||T1||/||T2|| : 5.7593
|
||
|
||
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 | 44 | | -0.696168 |
|
||
| 3 3 | 1 2 | 50 | | 0.696168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046620 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.035020 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046620 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.035020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197052
|
||
|
||
Printed all double excitations greater than 0.034215
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.5006877152 13.6244057875
|
||
2 0.6982965711 19.0016162880
|
||
3 0.7591209312 20.6567313205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.710504533863570
|
||
@@ 1 2 -459.512895677987672
|
||
@@ 1 3 -459.452071317869468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.7449 %
|
||
|
||
||T1||/||T2|| : 10.3762
|
||
|
||
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 | 33 | | 0.951841 |
|
||
| 1 1 | 2 5 | 34 | | -0.244180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024757 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.021627 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021484 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.019270 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021484 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.019270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1250 % / 0.6704 %
|
||
|
||
||T1||/||T2|| : 11.1677
|
||
|
||
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 | 33 | | 0.247501 |
|
||
| 1 1 | 2 5 | 34 | | 0.935989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023030 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018806 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022573 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199203
|
||
|
||
|
||
Printed all double excitations greater than 0.017837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1039 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 16.1234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.235905 |
|
||
| 1 1 | 3 5 | 35 | | 0.204224 |
|
||
| 2 2 | 1 2 | 44 | | 0.662839 |
|
||
| 3 3 | 1 2 | 50 | | 0.662838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013009 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013009 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013009 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199616
|
||
|
||
|
||
Printed all double excitations greater than 0.012381
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.3740360976 10.1780399595
|
||
2 0.6068033889 16.5119601544
|
||
3 0.8257422506 22.4695896401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.837156151487306
|
||
@@ 2 2 -459.604388860195854
|
||
@@ 2 3 -459.385449998439867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8195 %
|
||
|
||
Double Excitation Contribution : 3.1805 %
|
||
|
||
||T1||/||T2|| : 5.5174
|
||
|
||
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 | 24 | | 0.973630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.049588 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042365 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054880 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.042381 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.056177 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.037786 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.037786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.196794
|
||
|
||
Printed all double excitations greater than 0.035668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9572 %
|
||
|
||
Double Excitation Contribution : 3.0428 %
|
||
|
||
||T1||/||T2|| : 5.6449
|
||
|
||
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 | 25 | | 0.968509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.046012 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067074 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037018 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.196934
|
||
|
||
Printed all double excitations greater than 0.034887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8254 %
|
||
|
||
Double Excitation Contribution : 4.1746 %
|
||
|
||
||T1||/||T2|| : 4.7911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.971967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.048810 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.041363 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055207 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053864 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.195781
|
||
|
||
Printed all double excitations greater than 0.040864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.3534505301 9.6178781725
|
||
2 0.5670439148 15.4300498297
|
||
3 0.7997884355 21.7633504064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.857741719008914
|
||
@@ 2 2 -459.644148334257409
|
||
@@ 2 3 -459.411403813516586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1714 % / 0.6818 %
|
||
|
||
||T1||/||T2|| : 10.7802
|
||
|
||
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 | 24 | | 0.971817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024254 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020678 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.029212 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020714 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | (-) 1377 | 0.018606 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | -0.018606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 0.6029 %
|
||
|
||
||T1||/||T2|| : 11.7381
|
||
|
||
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 | 25 | | 0.969326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.017084 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017180 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019280 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.016977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1439 % / 0.8806 %
|
||
|
||
||T1||/||T2|| : 9.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.976863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.028346 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022776 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020243
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.3740360976 10.1780399595
|
||
2 0.6068033889 16.5119601544
|
||
3 0.8257422506 22.4695896401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.837156151487306
|
||
@@ 3 2 -459.604388860195854
|
||
@@ 3 3 -459.385449998439867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8195 %
|
||
|
||
Double Excitation Contribution : 3.1805 %
|
||
|
||
||T1||/||T2|| : 5.5174
|
||
|
||
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 | 26 | | 0.973630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.037786 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.056177 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.049588 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042365 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.042381 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054880 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.037786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.196794
|
||
|
||
Printed all double excitations greater than 0.035668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9572 %
|
||
|
||
Double Excitation Contribution : 3.0428 %
|
||
|
||
||T1||/||T2|| : 5.6449
|
||
|
||
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 | 27 | | 0.968509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037018 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.046012 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067074 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.196934
|
||
|
||
Printed all double excitations greater than 0.034887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8254 %
|
||
|
||
Double Excitation Contribution : 4.1746 %
|
||
|
||
||T1||/||T2|| : 4.7911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.971967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.048810 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041363 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053864 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046399 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.055207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.195781
|
||
|
||
Printed all double excitations greater than 0.040864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.3534505301 9.6178781725
|
||
2 0.5670439148 15.4300498297
|
||
3 0.7997884355 21.7633504064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.857741719008914
|
||
@@ 3 2 -459.644148334257409
|
||
@@ 3 3 -459.411403813516642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1714 % / 0.6818 %
|
||
|
||
||T1||/||T2|| : 10.7802
|
||
|
||
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 | 26 | | 0.971817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | -0.018606 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024254 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020678 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020714 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.029212 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | (-) 1481 | -0.018606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 0.6029 %
|
||
|
||
||T1||/||T2|| : 11.7381
|
||
|
||
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 | 27 | | 0.969326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.017084 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019280 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017180 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.016977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1439 % / 0.8806 %
|
||
|
||
||T1||/||T2|| : 9.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.976863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.028346 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022776 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020243
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.8487723467 23.0962704323
|
||
2 0.8504805624 23.1427533452
|
||
3 0.9132877843 24.8518247921
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.362419902383635
|
||
@@ 4 2 -459.360711686712762
|
||
@@ 4 3 -459.297904464790065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0258 %
|
||
|
||
Double Excitation Contribution : 2.9742 %
|
||
|
||
||T1||/||T2|| : 5.7116
|
||
|
||
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 | 15 | | -0.695304 |
|
||
| 3 2 | 1 2 | 9 | | 0.695304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.034759 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.034759 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.034759 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.034759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
Printed all double excitations greater than 0.034492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6640 %
|
||
|
||
Double Excitation Contribution : 3.3360 %
|
||
|
||
||T1||/||T2|| : 5.3830
|
||
|
||
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 | 15 | | 0.694698 |
|
||
| 3 2 | 1 2 | 9 | | 0.694698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.045919 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046520 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196636
|
||
|
||
Printed all double excitations greater than 0.036529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3786 %
|
||
|
||
Double Excitation Contribution : 2.6214 %
|
||
|
||
||T1||/||T2|| : 6.0949
|
||
|
||
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 | 16 | | -0.696562 |
|
||
| 3 2 | 2 2 | 10 | | 0.696562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036831 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036831 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036831 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.197361
|
||
|
||
Printed all double excitations greater than 0.032381
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.8137867248 22.1442632327
|
||
2 0.8494432411 23.1145263974
|
||
3 0.8763276458 23.8460882630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.397405524294300
|
||
@@ 4 2 -459.361749007990795
|
||
@@ 4 3 -459.334864603287031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.5576 %
|
||
|
||
||T1||/||T2|| : 12.2949
|
||
|
||
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 | 15 | | 0.702979 |
|
||
| 3 2 | 1 2 | 9 | | 0.702979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016607 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016607 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017517 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1270 % / 1.0572 %
|
||
|
||
||T1||/||T2|| : 9.1349
|
||
|
||
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 | 15 | | 0.702023 |
|
||
| 3 2 | 1 2 | 9 | | -0.702023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.037837 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032002 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198812
|
||
|
||
|
||
Printed all double excitations greater than 0.021764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0720 % / 0.4822 %
|
||
|
||
||T1||/||T2|| : 13.3959
|
||
|
||
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 | 16 | | 0.700790 |
|
||
| 3 2 | 2 2 | 10 | | 0.700790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.019190 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.019190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199445
|
||
|
||
|
||
Printed all double excitations greater than 0.014889
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2111922490635720
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2134030531043436
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2135445899438082
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2135735612270651
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2135734566853102
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2135730040907333
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2135729163908877
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2135728744577818
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2135728763639122
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.213572876364
|
||
Final 2-norm of the CC vector function: 1.30188380D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0416885581
|
||
|
||
Total RSTAR energy: -460.2111922491
|
||
|
||
Total CC3 energy: -460.2135728764
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.850480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5530251056 15.0485786276
|
||
2 0.7974977461 21.7010175763
|
||
3 0.8471575513 23.0523296143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.660547770714970
|
||
@@ 1 2 -459.416075130243314
|
||
@@ 1 3 -459.366415325081960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4240 %
|
||
|
||
Double Excitation Contribution : 4.5760 %
|
||
|
||
||T1||/||T2|| : 4.5665
|
||
|
||
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 | 33 | | 0.969078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056892 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062675 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078328 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047005 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046495 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045330 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047005 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046495 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195370
|
||
|
||
Printed all double excitations greater than 0.042783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3442 %
|
||
|
||
Double Excitation Contribution : 4.6558 %
|
||
|
||
||T1||/||T2|| : 4.5253
|
||
|
||
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 | 34 | | 0.897551 |
|
||
| 2 2 | 2 2 | 45 | | -0.229108 |
|
||
| 3 3 | 2 2 | 51 | | -0.229108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053540 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053285 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048469 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.195289
|
||
|
||
Printed all double excitations greater than 0.043154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6713 %
|
||
|
||
Double Excitation Contribution : 5.3287 %
|
||
|
||
||T1||/||T2|| : 4.2150
|
||
|
||
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 | 44 | | -0.687159 |
|
||
| 3 3 | 1 2 | 50 | | 0.687159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.069322 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.090258 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.069322 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.090258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046168
|
||
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= 0.847158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553026 15.048603
|
||
2 0.797500 21.701086
|
||
3 0.847162 23.052459
|
||
|
||
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 -459.366410564614682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4240 %
|
||
|
||
Double Excitation Contribution : 4.5760 %
|
||
|
||
||T1||/||T2|| : 4.5665
|
||
|
||
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 | 33 | | 0.969078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056892 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062675 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078328 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047005 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046495 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045330 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047005 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046495 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195370
|
||
|
||
Printed all double excitations greater than 0.042783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3442 %
|
||
|
||
Double Excitation Contribution : 4.6558 %
|
||
|
||
||T1||/||T2|| : 4.5253
|
||
|
||
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 | 34 | | 0.897551 |
|
||
| 2 2 | 2 2 | 45 | | -0.229109 |
|
||
| 3 3 | 2 2 | 51 | | -0.229109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053540 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053285 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048469 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.195289
|
||
|
||
Printed all double excitations greater than 0.043154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6713 %
|
||
|
||
Double Excitation Contribution : 5.3287 %
|
||
|
||
||T1||/||T2|| : 4.2150
|
||
|
||
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 | 44 | | -0.687159 |
|
||
| 3 3 | 1 2 | 50 | | 0.687159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.069322 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.090258 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.069322 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.090258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046168
|
||
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= 0.797500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553064 15.049644
|
||
2 0.797547 21.702360
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.416025779481174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4353 %
|
||
|
||
Double Excitation Contribution : 4.5647 %
|
||
|
||
||T1||/||T2|| : 4.5724
|
||
|
||
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 | 33 | | 0.969137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056827 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062495 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078252 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046960 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046411 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045272 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046960 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046411 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195382
|
||
|
||
Printed all double excitations greater than 0.042730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3533 %
|
||
|
||
Double Excitation Contribution : 4.6467 %
|
||
|
||
||T1||/||T2|| : 4.5299
|
||
|
||
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 | 34 | | 0.897602 |
|
||
| 2 2 | 2 2 | 45 | | -0.229116 |
|
||
| 3 3 | 2 2 | 51 | | -0.229116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053499 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053249 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048436 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.195298
|
||
|
||
Printed all double excitations greater than 0.043113
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.553064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553234 15.054265
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.553234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553234 15.054264
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.660338838582334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4830 %
|
||
|
||
Double Excitation Contribution : 4.5170 %
|
||
|
||
||T1||/||T2|| : 4.5977
|
||
|
||
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 | 33 | | 0.969391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056571 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.061694 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.077947 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046796 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046083 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045018 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046796 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046083 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195431
|
||
|
||
Printed all double excitations greater than 0.042506
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.759121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4998818324 13.6024766004
|
||
2 0.6972547169 18.9732659926
|
||
3 0.7575033757 20.6127153960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.713691043987751
|
||
@@ 1 2 -459.516318159507193
|
||
@@ 1 3 -459.456069500682986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.8270 %
|
||
|
||
||T1||/||T2|| : 9.8570
|
||
|
||
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 | 33 | | 0.951449 |
|
||
| 1 1 | 2 5 | 34 | | -0.243549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026304 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022860 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022409 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020727 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022409 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.7322 %
|
||
|
||
||T1||/||T2|| : 10.6877
|
||
|
||
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 | 33 | | 0.245744 |
|
||
| 1 1 | 2 5 | 34 | | 0.935657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023959 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019609 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023317 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.3028 %
|
||
|
||
||T1||/||T2|| : 15.5421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.234452 |
|
||
| 1 1 | 3 5 | 35 | | 0.202802 |
|
||
| 2 2 | 1 2 | 44 | | 0.663192 |
|
||
| 3 3 | 1 2 | 50 | | 0.663192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013210 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013210 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013210 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199587
|
||
|
||
|
||
Printed all double excitations greater than 0.012842
|
||
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= 0.757503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499881 13.602467
|
||
2 0.697255 18.973271
|
||
3 0.757504 20.612737
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.456068719971938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.8270 %
|
||
|
||
||T1||/||T2|| : 9.8570
|
||
|
||
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 | 33 | | 0.951450 |
|
||
| 1 1 | 2 5 | 34 | | -0.243547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026304 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022860 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022409 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020727 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022409 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.7322 %
|
||
|
||
||T1||/||T2|| : 10.6877
|
||
|
||
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 | 33 | | 0.245742 |
|
||
| 1 1 | 2 5 | 34 | | 0.935658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023959 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019609 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023317 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.3028 %
|
||
|
||
||T1||/||T2|| : 15.5422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.234452 |
|
||
| 1 1 | 3 5 | 35 | | 0.202802 |
|
||
| 2 2 | 1 2 | 44 | | 0.663192 |
|
||
| 3 3 | 1 2 | 50 | | 0.663192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013210 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013210 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013210 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199587
|
||
|
||
|
||
Printed all double excitations greater than 0.012842
|
||
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= 0.697255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499908 13.603193
|
||
2 0.697288 18.974185
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.516284377698298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 0.8256 %
|
||
|
||
||T1||/||T2|| : 9.8658
|
||
|
||
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 | 33 | | 0.951461 |
|
||
| 1 1 | 2 5 | 34 | | -0.243550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026275 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022839 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022390 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020700 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022390 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.7312 %
|
||
|
||
||T1||/||T2|| : 10.6958
|
||
|
||
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 | 33 | | 0.245768 |
|
||
| 1 1 | 2 5 | 34 | | 0.935662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023946 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019594 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023304 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018618
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500000 13.605694
|
||
|
||
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.713572800782345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1903 % / 0.8202 %
|
||
|
||
||T1||/||T2|| : 9.8973
|
||
|
||
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 | 33 | | 0.951498 |
|
||
| 1 1 | 2 5 | 34 | | -0.243537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026173 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022766 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022337 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020600 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022337 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.825742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3725832799 10.1385067793
|
||
2 0.6048256499 16.4581431402
|
||
3 0.8238795631 22.4189033344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.840989596475026
|
||
@@ 2 2 -459.608747226436606
|
||
@@ 2 3 -459.389693313257965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4267 %
|
||
|
||
Double Excitation Contribution : 3.5733 %
|
||
|
||
||T1||/||T2|| : 5.1947
|
||
|
||
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 | 24 | | 0.971271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.058153 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045490 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057889 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045655 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.060162 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038674 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196394
|
||
|
||
Printed all double excitations greater than 0.037807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6762 %
|
||
|
||
Double Excitation Contribution : 3.3238 %
|
||
|
||
||T1||/||T2|| : 5.3931
|
||
|
||
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 | 25 | | 0.967037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048045 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070388 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037672 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196648
|
||
|
||
Printed all double excitations greater than 0.036463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2043 %
|
||
|
||
Double Excitation Contribution : 4.7957 %
|
||
|
||
||T1||/||T2|| : 4.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.968596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.067429 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.050547 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058093 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.055291 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043798
|
||
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= 0.823880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372584 10.138527
|
||
2 0.604827 16.458180
|
||
3 0.823881 22.418940
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.389691976790573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4267 %
|
||
|
||
Double Excitation Contribution : 3.5733 %
|
||
|
||
||T1||/||T2|| : 5.1947
|
||
|
||
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 | 24 | | 0.971271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.058153 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045490 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057890 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045655 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.060162 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038674 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196394
|
||
|
||
Printed all double excitations greater than 0.037807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6762 %
|
||
|
||
Double Excitation Contribution : 3.3238 %
|
||
|
||
||T1||/||T2|| : 5.3931
|
||
|
||
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 | 25 | | 0.967037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048045 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070388 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037672 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196648
|
||
|
||
Printed all double excitations greater than 0.036463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2043 %
|
||
|
||
Double Excitation Contribution : 4.7957 %
|
||
|
||
||T1||/||T2|| : 4.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.968596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.067429 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.050547 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058093 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.055291 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043798
|
||
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= 0.604827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372718 10.142176
|
||
2 0.605005 16.463031
|
||
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= 0.605005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372718 10.142174
|
||
2 0.605005 16.463028
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.608567703014785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4572 %
|
||
|
||
Double Excitation Contribution : 3.5428 %
|
||
|
||
||T1||/||T2|| : 5.2179
|
||
|
||
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 | 24 | | 0.971454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.057387 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045290 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057649 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045385 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.059872 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038610 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196425
|
||
|
||
Printed all double excitations greater than 0.037644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6968 %
|
||
|
||
Double Excitation Contribution : 3.3032 %
|
||
|
||
||T1||/||T2|| : 5.4105
|
||
|
||
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 | 25 | | 0.967152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.047897 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070189 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037630 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.196669
|
||
|
||
Printed all double excitations greater than 0.036349
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372849 10.145738
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372849 10.145736
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.840723916428828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4844 %
|
||
|
||
Double Excitation Contribution : 3.5156 %
|
||
|
||
||T1||/||T2|| : 5.2388
|
||
|
||
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 | 24 | | 0.971615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.056740 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045100 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057429 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045146 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.059611 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038548 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.799788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3523102485 9.5868495339
|
||
2 0.5655141593 15.3884230661
|
||
3 0.7980350879 21.7156393908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.861262627833753
|
||
@@ 2 2 -459.648058717019012
|
||
@@ 2 3 -459.415537788430299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
|
||
|
||
||T1||/||T2|| : 10.1898
|
||
|
||
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 | 24 | | 0.970845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028333 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022232 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030977 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
|
||
|
||
||T1||/||T2|| : 11.1369
|
||
|
||
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 | 25 | | 0.968943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019769 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017953 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017962 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019611 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.975575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041933 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029092 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022216
|
||
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= 0.798035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352310 9.586842
|
||
2 0.565515 15.388434
|
||
3 0.798035 21.715649
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.415537425674017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
|
||
|
||
||T1||/||T2|| : 10.1898
|
||
|
||
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 | 24 | | 0.970846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028333 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022232 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030977 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
|
||
|
||
||T1||/||T2|| : 11.1369
|
||
|
||
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 | 25 | | 0.968943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019768 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017953 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017962 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019611 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.975575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041933 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029092 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022216
|
||
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= 0.565515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352434 9.590220
|
||
2 0.565675 15.392791
|
||
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= 0.565675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352434 9.590221
|
||
2 0.565675 15.392790
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.647898224800940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1894 % / 0.7563 %
|
||
|
||
||T1||/||T2|| : 10.2343
|
||
|
||
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 | 24 | | 0.970931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027957 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022127 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030829 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 0.6616 %
|
||
|
||
||T1||/||T2|| : 11.1830
|
||
|
||
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 | 25 | | 0.968995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019380 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017898 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017837 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019589 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199205
|
||
|
||
|
||
Printed all double excitations greater than 0.017813
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352538 9.593054
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352538 9.593054
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.861034616681877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1882 % / 0.7511 %
|
||
|
||
||T1||/||T2|| : 10.2693
|
||
|
||
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 | 24 | | 0.970995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027660 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022044 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030715 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.825742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3725832799 10.1385067793
|
||
2 0.6048256499 16.4581431402
|
||
3 0.8238795631 22.4189033344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.840989596475026
|
||
@@ 3 2 -459.608747226436606
|
||
@@ 3 3 -459.389693313258022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4267 %
|
||
|
||
Double Excitation Contribution : 3.5733 %
|
||
|
||
||T1||/||T2|| : 5.1947
|
||
|
||
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 | 26 | | 0.971271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038674 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.060162 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.058153 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045490 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045655 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057889 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196394
|
||
|
||
Printed all double excitations greater than 0.037807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6762 %
|
||
|
||
Double Excitation Contribution : 3.3238 %
|
||
|
||
||T1||/||T2|| : 5.3931
|
||
|
||
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 | 27 | | 0.967037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037672 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048045 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070388 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196648
|
||
|
||
Printed all double excitations greater than 0.036463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2043 %
|
||
|
||
Double Excitation Contribution : 4.7957 %
|
||
|
||
||T1||/||T2|| : 4.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.968596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.067429 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.050547 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.055291 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047137 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043798
|
||
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= 0.823880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372584 10.138527
|
||
2 0.604827 16.458180
|
||
3 0.823881 22.418940
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.389691976790573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4267 %
|
||
|
||
Double Excitation Contribution : 3.5733 %
|
||
|
||
||T1||/||T2|| : 5.1947
|
||
|
||
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 | 26 | | 0.971271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038674 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.060162 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.058153 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045490 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045655 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057890 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196394
|
||
|
||
Printed all double excitations greater than 0.037807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6762 %
|
||
|
||
Double Excitation Contribution : 3.3238 %
|
||
|
||
||T1||/||T2|| : 5.3931
|
||
|
||
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 | 27 | | 0.967037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037672 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048045 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070388 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196648
|
||
|
||
Printed all double excitations greater than 0.036463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2043 %
|
||
|
||
Double Excitation Contribution : 4.7957 %
|
||
|
||
||T1||/||T2|| : 4.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.968596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.067429 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.050547 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.055291 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047137 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043798
|
||
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= 0.604827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372718 10.142176
|
||
2 0.605005 16.463031
|
||
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= 0.605005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372718 10.142174
|
||
2 0.605005 16.463028
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.608567703014785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4572 %
|
||
|
||
Double Excitation Contribution : 3.5428 %
|
||
|
||
||T1||/||T2|| : 5.2179
|
||
|
||
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 | 26 | | 0.971454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038610 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.059872 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.057387 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045290 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045385 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057649 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196425
|
||
|
||
Printed all double excitations greater than 0.037644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6968 %
|
||
|
||
Double Excitation Contribution : 3.3032 %
|
||
|
||
||T1||/||T2|| : 5.4105
|
||
|
||
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 | 27 | | 0.967152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037630 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.047897 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070189 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.196669
|
||
|
||
Printed all double excitations greater than 0.036349
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372849 10.145738
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372849 10.145736
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.840723916428828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4844 %
|
||
|
||
Double Excitation Contribution : 3.5156 %
|
||
|
||
||T1||/||T2|| : 5.2388
|
||
|
||
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 | 26 | | 0.971615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038548 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.059611 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.056740 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045100 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045146 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057429 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.799788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3523102485 9.5868495339
|
||
2 0.5655141593 15.3884230661
|
||
3 0.7980350879 21.7156393908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.861262627833753
|
||
@@ 3 2 -459.648058717019012
|
||
@@ 3 3 -459.415537788430299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
|
||
|
||
||T1||/||T2|| : 10.1898
|
||
|
||
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 | 26 | | 0.970845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028333 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022232 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022286 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
|
||
|
||
||T1||/||T2|| : 11.1369
|
||
|
||
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 | 27 | | 0.968943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019611 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019769 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017953 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017962 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.975575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041933 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029092 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022216
|
||
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= 0.798035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352310 9.586842
|
||
2 0.565515 15.388434
|
||
3 0.798035 21.715649
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.415537425674017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
|
||
|
||
||T1||/||T2|| : 10.1898
|
||
|
||
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 | 26 | | 0.970846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028333 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022232 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022286 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
|
||
|
||
||T1||/||T2|| : 11.1369
|
||
|
||
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 | 27 | | 0.968943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019611 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019768 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017953 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017962 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.975575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041933 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029092 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022216
|
||
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= 0.565515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352434 9.590220
|
||
2 0.565675 15.392791
|
||
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= 0.565675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352434 9.590221
|
||
2 0.565675 15.392790
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.647898224800997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1894 % / 0.7563 %
|
||
|
||
||T1||/||T2|| : 10.2343
|
||
|
||
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 | 26 | | 0.970931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027957 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022127 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022153 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 0.6616 %
|
||
|
||
||T1||/||T2|| : 11.1830
|
||
|
||
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 | 27 | | 0.968995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019589 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019380 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017898 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017837 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199205
|
||
|
||
|
||
Printed all double excitations greater than 0.017813
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352538 9.593054
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352538 9.593054
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.861034616681877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1882 % / 0.7511 %
|
||
|
||
||T1||/||T2|| : 10.2693
|
||
|
||
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 | 26 | | 0.970995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027660 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022044 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022053 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.913288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8465675253 23.0362741916
|
||
2 0.8470311083 23.0488889261
|
||
3 0.8971475621 24.4126270061
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.367005351028979
|
||
@@ 4 2 -459.366541768051491
|
||
@@ 4 3 -459.316425314236540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8333 %
|
||
|
||
Double Excitation Contribution : 3.1667 %
|
||
|
||
||T1||/||T2|| : 5.5298
|
||
|
||
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 | 15 | | -0.694520 |
|
||
| 3 2 | 1 2 | 9 | | 0.694520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.036011 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.036011 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.036011 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.036011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
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 : 23.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1895 %
|
||
|
||
Double Excitation Contribution : 6.8105 %
|
||
|
||
||T1||/||T2|| : 3.6991
|
||
|
||
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 | 15 | | 0.681736 |
|
||
| 3 2 | 1 2 | 9 | | 0.681736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.144148 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.092139 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.092139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.193069
|
||
|
||
Printed all double excitations greater than 0.052194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8242 %
|
||
|
||
Double Excitation Contribution : 90.1758 %
|
||
|
||
||T1||/||T2|| : 0.3301
|
||
|
||
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 | 15 | | 0.146697 |
|
||
| 2 3 | 2 2 | 16 | | 0.165989 |
|
||
| 3 2 | 1 2 | 9 | | 0.146697 |
|
||
| 3 2 | 2 2 | 10 | | 0.165989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.809565 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.303626 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.303626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.062687
|
||
|
||
Printed all double excitations greater than 0.189922
|
||
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= 0.897148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846580 23.036610
|
||
2 0.847065 23.049812
|
||
3 0.897701 24.427683
|
||
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= 0.897701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846579 23.036599
|
||
2 0.847064 23.049782
|
||
3 0.897682 24.427167
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.315890974222782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8333 %
|
||
|
||
Double Excitation Contribution : 3.1667 %
|
||
|
||
||T1||/||T2|| : 5.5298
|
||
|
||
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 | 15 | | -0.694520 |
|
||
| 3 2 | 1 2 | 9 | | 0.694520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.036011 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.036011 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.036011 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.036011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
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 : 23.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2651 %
|
||
|
||
Double Excitation Contribution : 6.7349 %
|
||
|
||
||T1||/||T2|| : 3.7213
|
||
|
||
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 | 15 | | 0.682018 |
|
||
| 3 2 | 1 2 | 9 | | 0.682018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.142470 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.091503 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.091503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.193148
|
||
|
||
Printed all double excitations greater than 0.051903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0069 %
|
||
|
||
Double Excitation Contribution : 89.9931 %
|
||
|
||
||T1||/||T2|| : 0.3335
|
||
|
||
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 | 15 | | 0.145465 |
|
||
| 2 3 | 2 2 | 16 | | 0.169778 |
|
||
| 3 2 | 1 2 | 9 | | 0.145465 |
|
||
| 3 2 | 2 2 | 10 | | 0.169778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.808300 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.303763 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.303763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.063267
|
||
|
||
Printed all double excitations greater than 0.189729
|
||
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= 0.847064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846621 23.037741
|
||
2 0.847164 23.052509
|
||
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= 0.847164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846621 23.037739
|
||
2 0.847164 23.052504
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.366408911989140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8374 %
|
||
|
||
Double Excitation Contribution : 3.1626 %
|
||
|
||
||T1||/||T2|| : 5.5335
|
||
|
||
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 | 15 | | -0.694535 |
|
||
| 3 2 | 1 2 | 9 | | 0.694535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.035982 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.035982 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.035982 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.035982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4885 %
|
||
|
||
Double Excitation Contribution : 6.5115 %
|
||
|
||
||T1||/||T2|| : 3.7891
|
||
|
||
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 | 15 | | 0.682847 |
|
||
| 3 2 | 1 2 | 9 | | 0.682847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.137418 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.089578 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.089578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193379
|
||
|
||
Printed all double excitations greater than 0.051035
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846622 23.037750
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.366951128745711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8374 %
|
||
|
||
Double Excitation Contribution : 3.1626 %
|
||
|
||
||T1||/||T2|| : 5.5335
|
||
|
||
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 | 15 | | -0.694535 |
|
||
| 3 2 | 1 2 | 9 | | 0.694535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.035982 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.035982 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.035982 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.035982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.876328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8115246660 22.0827094833
|
||
2 0.8350219628 22.7221034524
|
||
3 0.8536350494 23.2285913039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.402048210332111
|
||
@@ 4 2 -459.378550913605977
|
||
@@ 4 3 -459.359937826979035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1024 % / 0.6075 %
|
||
|
||
||T1||/||T2|| : 11.8263
|
||
|
||
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 | 15 | | 0.702706 |
|
||
| 3 2 | 1 2 | 9 | | 0.702706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.016851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.7788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 38.8763 %
|
||
|
||
||T1||/||T2|| : 1.2448
|
||
|
||
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 | 15 | | 0.545810 |
|
||
| 3 2 | 1 2 | 9 | | -0.545810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.516332 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.215596 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.215596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.155922
|
||
|
||
|
||
Printed all double excitations greater than 0.125254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5295 % / 8.5206 %
|
||
|
||
||T1||/||T2|| : 3.1701
|
||
|
||
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 | 15 | | 0.674274 |
|
||
| 3 2 | 1 2 | 9 | | -0.674274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.249636 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.074519 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.063256 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.074519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.190735
|
||
|
||
|
||
Printed all double excitations greater than 0.060167
|
||
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= 0.853635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811538 22.083076
|
||
2 0.835619 22.738362
|
||
3 0.853912 23.236127
|
||
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= 0.853912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811538 22.083072
|
||
2 0.835612 22.738169
|
||
3 0.853909 23.236038
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.359664159990473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1024 % / 0.6075 %
|
||
|
||
||T1||/||T2|| : 11.8263
|
||
|
||
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 | 15 | | 0.702706 |
|
||
| 3 2 | 1 2 | 9 | | 0.702706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.016851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.9376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3234 % / 36.7390 %
|
||
|
||
||T1||/||T2|| : 1.3031
|
||
|
||
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 | 15 | | 0.555738 |
|
||
| 3 2 | 1 2 | 9 | | -0.555738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.500818 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.210424 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.210424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.158666
|
||
|
||
|
||
Printed all double excitations greater than 0.121758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5459 % / 9.1824 %
|
||
|
||
||T1||/||T2|| : 3.0462
|
||
|
||
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 | 15 | | 0.671750 |
|
||
| 3 2 | 1 2 | 9 | | -0.671750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.259331 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.078720 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.064449 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.078720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.190023
|
||
|
||
|
||
Printed all double excitations greater than 0.062380
|
||
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= 0.835612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811549 22.083364
|
||
2 0.836076 22.750784
|
||
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= 0.836076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811548 22.083357
|
||
2 0.836070 22.750634
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.377502452873784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1024 % / 0.6075 %
|
||
|
||
||T1||/||T2|| : 11.8263
|
||
|
||
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 | 15 | | 0.702706 |
|
||
| 3 2 | 1 2 | 9 | | 0.702706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.016851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.6626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3058 % / 35.0316 %
|
||
|
||
||T1||/||T2|| : 1.3527
|
||
|
||
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 | 15 | | 0.563519 |
|
||
| 3 2 | 1 2 | 9 | | -0.563519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.488152 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.206107 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.206107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.160826
|
||
|
||
|
||
Printed all double excitations greater than 0.118891
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.811548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811580 22.084206
|
||
|
||
Converged root to diff. -0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.401993227398066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1024 % / 0.6066 %
|
||
|
||
||T1||/||T2|| : 11.8343
|
||
|
||
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 | 15 | | 0.702709 |
|
||
| 3 2 | 1 2 | 9 | | 0.702709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016872 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016872 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018915 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.016840
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0416885581
|
||
Total MP2 energy: -460.1964902588
|
||
Total CC2 energy: -460.1968650686
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5604243 | 15.24992 | 122998.921 | 97.41 |
|
||
| ^1A1 | 2 | 0.8080679 | 21.98865 | 177350.410 | 97.86 |
|
||
| ^1A1 | 3 | 0.8566473 | 23.31056 | 188012.347 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5048392 | 13.73737 | 110799.391 | 99.36 |
|
||
| ^3A1 | 2 | 0.7030689 | 19.13148 | 154305.786 | 99.50 |
|
||
| ^3A1 | 3 | 0.7609784 | 20.70728 | 167015.454 | 99.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3770278 | 10.25945 | 82748.027 | 97.79 |
|
||
| ^1B1 | 2 | 0.6114792 | 16.63920 | 134204.180 | 98.12 |
|
||
| ^1B1 | 3 | 0.8354205 | 22.73295 | 183353.598 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3556322 | 9.67724 | 78052.243 | 99.35 |
|
||
| ^3B1 | 2 | 0.5701537 | 15.51467 | 125134.280 | 99.50 |
|
||
| ^3B1 | 3 | 0.8075414 | 21.97432 | 177234.860 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3770278 | 10.25945 | 82748.027 | 97.79 |
|
||
| ^1B2 | 2 | 0.6114792 | 16.63920 | 134204.180 | 98.12 |
|
||
| ^1B2 | 3 | 0.8354205 | 22.73295 | 183353.598 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3556322 | 9.67724 | 78052.243 | 99.35 |
|
||
| ^3B2 | 2 | 0.5701537 | 15.51467 | 125134.280 | 99.50 |
|
||
| ^3B2 | 3 | 0.8075414 | 21.97432 | 177234.860 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8559540 | 23.29169 | 187860.192 | 98.55 |
|
||
| ^1A2 | 2 | 0.8566474 | 23.31056 | 188012.366 | 98.55 |
|
||
| ^1A2 | 3 | 0.9190055 | 25.00741 | 201698.398 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8181724 | 22.26360 | 179568.091 | 99.62 |
|
||
| ^3A2 | 2 | 0.8587448 | 23.36763 | 188472.695 | 99.57 |
|
||
| ^3A2 | 3 | 0.8802089 | 23.95170 | 193183.518 | 99.70 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.6364407439
|
||
2 ^1A1 -459.3887971349
|
||
3 ^1A1 -459.3402177774
|
||
1 ^3A1 -459.6920258908
|
||
2 ^3A1 -459.4937961678
|
||
3 ^3A1 -459.4358866588
|
||
1 ^1B1 -459.8198373130
|
||
2 ^1B1 -459.5853858266
|
||
3 ^1B1 -459.3614445966
|
||
1 ^3B1 -459.8412328808
|
||
2 ^3B1 -459.6267113307
|
||
3 ^3B1 -459.3893236198
|
||
1 ^1B2 -459.8198373130
|
||
2 ^1B2 -459.5853858266
|
||
3 ^1B2 -459.3614445966
|
||
1 ^3B2 -459.8412328808
|
||
2 ^3B2 -459.6267113307
|
||
3 ^3B2 -459.3893236198
|
||
1 ^1A2 -459.3409110472
|
||
2 ^1A2 -459.3402176916
|
||
3 ^1A2 -459.2778595400
|
||
1 ^3A2 -459.3786926374
|
||
2 ^3A2 -459.3381202773
|
||
3 ^3A2 -459.3166561854
|
||
|
||
|
||
Total SCF energy: -460.0416885581
|
||
Total RSTAR energy: -460.1968650686
|
||
Total CCSD energy: -460.2111922491
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5545725 | 15.09069 | 121714.594 | 95.98 |
|
||
| ^1A1 | 2 | 0.7994380 | 21.75382 | 175456.368 | 95.88 |
|
||
| ^1A1 | 3 | 0.8504804 | 23.14275 | 186658.875 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5006877 | 13.62441 | 109888.251 | 99.08 |
|
||
| ^3A1 | 2 | 0.6982966 | 19.00162 | 153258.381 | 99.20 |
|
||
| ^3A1 | 3 | 0.7591209 | 20.65673 | 166607.785 | 99.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3740361 | 10.17804 | 82091.434 | 96.82 |
|
||
| ^1B1 | 2 | 0.6068034 | 16.51196 | 133177.949 | 96.96 |
|
||
| ^1B1 | 3 | 0.8257423 | 22.46959 | 181229.474 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3534505 | 9.61788 | 77573.424 | 99.15 |
|
||
| ^3B1 | 2 | 0.5670439 | 15.43005 | 124451.753 | 99.28 |
|
||
| ^3B1 | 3 | 0.7997884 | 21.76335 | 175533.270 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3740361 | 10.17804 | 82091.434 | 96.82 |
|
||
| ^1B2 | 2 | 0.6068034 | 16.51196 | 133177.949 | 96.96 |
|
||
| ^1B2 | 3 | 0.8257423 | 22.46959 | 181229.474 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3534505 | 9.61788 | 77573.424 | 99.15 |
|
||
| ^3B2 | 2 | 0.5670439 | 15.43005 | 124451.753 | 99.28 |
|
||
| ^3B2 | 3 | 0.7997884 | 21.76335 | 175533.270 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8487723 | 23.09627 | 186283.996 | 97.03 |
|
||
| ^1A2 | 2 | 0.8504806 | 23.14275 | 186658.906 | 96.66 |
|
||
| ^1A2 | 3 | 0.9132878 | 24.85182 | 200443.498 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8137867 | 22.14426 | 178605.540 | 99.34 |
|
||
| ^3A2 | 2 | 0.8494432 | 23.11453 | 186431.240 | 98.82 |
|
||
| ^3A2 | 3 | 0.8763276 | 23.84609 | 192331.685 | 99.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.6566197501
|
||
2 ^1A1 -459.4117542083
|
||
3 ^1A1 -459.3607118296
|
||
1 ^3A1 -459.7105045339
|
||
2 ^3A1 -459.5128956780
|
||
3 ^3A1 -459.4520713179
|
||
1 ^1B1 -459.8371561515
|
||
2 ^1B1 -459.6043888602
|
||
3 ^1B1 -459.3854499984
|
||
1 ^3B1 -459.8577417190
|
||
2 ^3B1 -459.6441483343
|
||
3 ^3B1 -459.4114038135
|
||
1 ^1B2 -459.8371561515
|
||
2 ^1B2 -459.6043888602
|
||
3 ^1B2 -459.3854499984
|
||
1 ^3B2 -459.8577417190
|
||
2 ^3B2 -459.6441483343
|
||
3 ^3B2 -459.4114038135
|
||
1 ^1A2 -459.3624199024
|
||
2 ^1A2 -459.3607116867
|
||
3 ^1A2 -459.2979044648
|
||
1 ^3A2 -459.3974055243
|
||
2 ^3A2 -459.3617490080
|
||
3 ^3A2 -459.3348646033
|
||
|
||
|
||
Total SCF energy: -460.0416885581
|
||
Total RSTAR energy: -460.2111922491
|
||
Total CC3 energy: -460.2135728764
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5532340 | 15.05426 | 121420.835 | 95.48 |
|
||
| ^1A1 | 2 | 0.7975471 | 21.70236 | 175041.353 | 95.35 |
|
||
| ^1A1 | 3 | 0.8471623 | 23.05246 | 185930.634 | 94.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5000001 | 13.60569 | 109737.331 | 98.99 |
|
||
| ^3A1 | 2 | 0.6972885 | 18.97419 | 153037.135 | 99.13 |
|
||
| ^3A1 | 3 | 0.7575042 | 20.61274 | 166252.944 | 99.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3728490 | 10.14574 | 81830.887 | 96.48 |
|
||
| ^1B1 | 2 | 0.6050052 | 16.46303 | 132783.286 | 96.70 |
|
||
| ^1B1 | 3 | 0.8238809 | 22.41894 | 180820.955 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3525383 | 9.59305 | 77373.204 | 99.06 |
|
||
| ^3B1 | 2 | 0.5656747 | 15.39279 | 124151.234 | 99.21 |
|
||
| ^3B1 | 3 | 0.7980355 | 21.71565 | 175148.535 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3728490 | 10.14574 | 81830.887 | 96.48 |
|
||
| ^1B2 | 2 | 0.6050052 | 16.46303 | 132783.286 | 96.70 |
|
||
| ^1B2 | 3 | 0.8238809 | 22.41894 | 180820.955 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3525383 | 9.59305 | 77373.204 | 99.06 |
|
||
| ^3B2 | 2 | 0.5656747 | 15.39279 | 124151.234 | 99.21 |
|
||
| ^3B2 | 3 | 0.7980355 | 21.71565 | 175148.535 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8466217 | 23.03775 | 185811.994 | 96.84 |
|
||
| ^1A2 | 2 | 0.8471640 | 23.05250 | 185930.997 | 93.49 |
|
||
| ^1A2 | 3 | 0.8976819 | 24.42717 | 197018.403 | 10.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8115796 | 22.08421 | 178121.143 | 99.29 |
|
||
| ^3A2 | 2 | 0.8360704 | 22.75063 | 183496.246 | 64.66 |
|
||
| ^3A2 | 3 | 0.8539087 | 23.23604 | 187411.299 | 90.27 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.6603388386
|
||
2 ^1A1 -459.4160257795
|
||
3 ^1A1 -459.3664105646
|
||
1 ^3A1 -459.7135728008
|
||
2 ^3A1 -459.5162843777
|
||
3 ^3A1 -459.4560687200
|
||
1 ^1B1 -459.8407239164
|
||
2 ^1B1 -459.6085677030
|
||
3 ^1B1 -459.3896919768
|
||
1 ^3B1 -459.8610346167
|
||
2 ^3B1 -459.6478982248
|
||
3 ^3B1 -459.4155374257
|
||
1 ^1B2 -459.8407239164
|
||
2 ^1B2 -459.6085677030
|
||
3 ^1B2 -459.3896919768
|
||
1 ^3B2 -459.8610346167
|
||
2 ^3B2 -459.6478982248
|
||
3 ^3B2 -459.4155374257
|
||
1 ^1A2 -459.3669511287
|
||
2 ^1A2 -459.3664089120
|
||
3 ^1A2 -459.3158909742
|
||
1 ^3A2 -459.4019932274
|
||
2 ^3A2 -459.3775024529
|
||
3 ^3A2 -459.3596641600
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 373.243 112.034
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:17:48 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 minutes 13 seconds
|
||
Total wall time used in DALTON: 1 minute 52 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:17:48 2020
|
||
Host name : nazare094.cluster
|