9601 lines
443 KiB
Plaintext
9601 lines
443 KiB
Plaintext
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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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NOTE:
|
||
|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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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)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
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)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
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)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 18:03:55 2020
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Host name : nazare095.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
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||
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
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
5 0
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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||
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BASIS
|
||
cc-pVQZ
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||
CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
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||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 1.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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)
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||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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|
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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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-pVQZ"
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|
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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
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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 = 17 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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17 : 0.00000000 0.00000000 0.03921860 Isotope 1
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||
1 : 0.00000000 0.00000000 -1.36078140 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
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||
@ 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
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3607813984
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.537655 0.000000 1.000000 0.000000
|
||
IC 0.537655 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 939968.73 MHz ( 31.353982 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 12.142857142857 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -0.69406517 -1.76413759 -5.88452958
|
||
|
||
|
||
Time used in DERHAM is 0.20 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.91 seconds
|
||
Total CPU time used in HERMIT: 3.45 seconds
|
||
Total wall time used in HERMIT: 0.88 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
|
||
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
|
||
-0.246759 -0.222224 -0.033630 -0.010608
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:03:56 2020
|
||
Host name : nazare095.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.87 seconds
|
||
WALL time used in FORMSUP is 0.29 seconds
|
||
@ 1 -459.225212389 2.71D+00 -4.59D+02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999579
|
||
@ MULPOP H 0.43; Cl -0.43;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.533871948 6.59D-01 -3.09D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.992455
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.551665266 1.44D-01 -1.78D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.994540
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.553463458 3.38D-02 -1.80D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.994188
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.553595252 5.21D-03 -1.32D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.994210
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.553599411 1.25D-03 -4.16D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.994209
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.553599666 2.43D-04 -2.55D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.994210
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.553599676 4.28D-05 -9.36D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.994209
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.553599676 6.55D-06 -1.70D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.994209
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -459.553599676 6.34D-07 -2.50D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -459.553599675883 6.34D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.80195463 -10.57023307 -8.04865594 -1.28756833 -0.71350003
|
||
0.12046745 0.23049341 0.31104378 0.50840113 0.51784620
|
||
0.73510239 0.93278948 0.97074338 1.24769023 1.45955683
|
||
1.51893930 1.70881477 1.78146561 2.14803311 2.32695924
|
||
2.55912093 2.64785991 3.12374141 3.64132409 3.92704589
|
||
|
||
2 B1 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876
|
||
1.09919239 1.34727519 1.54682023 1.82470114 2.29128757
|
||
2.41009785 3.59773332 3.85072010 3.90536803 4.27813575
|
||
4.46148404 5.26692519 5.52721965 6.71530140 7.26710311
|
||
8.15100518 9.09347312
|
||
|
||
3 B2 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876
|
||
1.09919239 1.34727519 1.54682023 1.82470114 2.29128757
|
||
2.41009785 3.59773332 3.85072010 3.90536803 4.27813575
|
||
4.46148404 5.26692519 5.52721965 6.71530140 7.26710311
|
||
8.15100518 9.09347312
|
||
|
||
4 A2 0.50840113 1.45955683 1.51893930 2.64785991 3.92704589
|
||
3.99652360 4.21337259 4.59770269 7.80718183 8.67484214
|
||
9.10508232
|
||
|
||
E(LUMO) : 0.12046745 au (symmetry 1)
|
||
- E(HOMO) : -0.49281776 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.61328521 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.655 0.486
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.553599675883
|
||
@ Nuclear repulsion: 12.142857142857
|
||
@ Electronic energy: -471.696456818740
|
||
|
||
@ Final gradient norm: 0.000000633604
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:03:57 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0001 0.0304 0.0635 -1.1203 -0.8725 -0.0677 -0.2536
|
||
2 H :s -0.0009 -0.0036 0.0025 0.0699 0.0501 -0.4432 -1.7239
|
||
3 H :s -0.0000 -0.0237 -0.0364 0.4916 0.4124 0.0694 -13.7364
|
||
4 H :s 0.0000 -0.0097 -0.0179 0.3299 0.2670 4.7800 -0.9608
|
||
5 H :pz 0.0002 0.0025 0.0027 -0.0097 0.0020 0.0924 -0.0399
|
||
6 H :pz -0.0012 0.0011 0.0162 -0.0702 -0.0727 -0.5908 -0.5267
|
||
7 H :pz -0.0000 -0.0018 0.0012 -0.0097 0.0369 0.4306 -3.1358
|
||
11 H :dxx -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139
|
||
12 H :dyy -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139
|
||
13 H :dzz -0.0001 0.0002 0.0032 -0.0118 -0.0032 0.0569 -0.1388
|
||
14 H :fxxz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028
|
||
15 H :fyyz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028
|
||
16 H :fzzz 0.0001 0.0002 -0.0002 0.0018 0.0046 0.0454 0.0002
|
||
17 Cl :s -1.0001 0.0003 0.0000 0.0003 0.0002 -0.0023 -0.0011
|
||
18 Cl :s -0.0013 1.0096 -0.0088 0.0156 0.0066 -0.0483 -0.0146
|
||
19 Cl :s -0.0031 0.0331 0.0111 -0.8663 0.4198 -0.3557 0.0992
|
||
20 Cl :s -0.0004 -0.0131 -0.0153 0.0460 0.0697 1.5895 -0.6296
|
||
21 Cl :s 0.0026 0.0229 -0.0001 0.0740 -0.1183 0.6415 11.8920
|
||
22 Cl :s 0.0007 -0.0036 -0.0057 0.1087 0.1707 -9.7866 0.0482
|
||
23 Cl :pz 0.0028 0.0005 -0.9781 -0.0230 -0.0170 -0.1348 0.1362
|
||
24 Cl :pz 0.0092 0.0326 0.0651 0.3630 0.8718 -0.3911 0.7092
|
||
25 Cl :pz -0.0058 -0.0159 -0.0213 -0.0428 -0.0092 0.7452 -1.8359
|
||
26 Cl :pz -0.0051 -0.0279 -0.0521 -0.1491 -0.1145 -2.0685 -2.6914
|
||
27 Cl :pz -0.0021 -0.0078 -0.0137 -0.0753 -0.1020 1.7366 -2.9315
|
||
28 Cl :dxx 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363
|
||
29 Cl :dyy 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363
|
||
30 Cl :dzz 0.0004 -0.0011 0.0022 -0.0450 -0.0559 -0.0015 -0.0620
|
||
31 Cl :dxx -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471
|
||
32 Cl :dyy -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471
|
||
33 Cl :dzz 0.0001 -0.0130 -0.0177 0.0878 0.1076 0.4939 0.5099
|
||
34 Cl :dxx 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852
|
||
35 Cl :dyy 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852
|
||
36 Cl :dzz 0.0001 -0.0005 0.0015 -0.0154 -0.0409 0.8988 2.0200
|
||
37 Cl :fxxz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063
|
||
38 Cl :fyyz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063
|
||
39 Cl :fzzz 0.0002 0.0012 0.0022 0.0017 0.0008 -0.0191 -0.0557
|
||
40 Cl :fxxz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944
|
||
41 Cl :fyyz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944
|
||
42 Cl :fzzz 0.0000 0.0009 0.0024 0.0080 0.0117 0.2485 -0.4681
|
||
44 Cl :g500 0.0001 -0.0016 -0.0010 0.0072 0.0097 0.0193 0.0166
|
||
45 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325
|
||
47 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325
|
||
48 Cl :g500 0.0000 0.0006 0.0013 -0.0104 -0.0124 -0.0004 -0.0219
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1908 -0.0000 0.0862 -0.8571 0.9713 1.3119 -0.9232
|
||
2 H :s -2.7924 -0.0000 -0.2222 6.8192 11.5115 4.9769 -6.7572
|
||
3 H :s -8.2817 -0.0000 -10.4565 38.7334 45.0673 1.4557 -48.4443
|
||
4 H :s 4.3428 -0.0000 -6.2803 0.3995 -2.7150 -1.0187 -4.8729
|
||
5 H :pz 0.1151 -0.0000 -0.2341 -0.5311 -0.5990 -0.7033 0.1780
|
||
6 H :pz -1.4890 0.0000 1.0704 3.6183 6.1101 3.0766 -2.1405
|
||
7 H :pz -2.5531 -0.0000 -3.3750 5.8525 11.5946 -2.5880 -14.3412
|
||
8 H :dxx -0.0013 -0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049
|
||
9 H :dyy -0.0013 0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049
|
||
10 H :dzz -0.0368 0.0000 -0.0072 0.0058 0.1002 0.0276 -0.0399
|
||
11 H :dxx -0.1758 0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527
|
||
12 H :dyy -0.1758 -0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527
|
||
13 H :dzz -0.4529 0.0000 -0.1843 0.1663 1.6341 0.4205 -1.3111
|
||
14 H :fxxz 0.0467 0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607
|
||
15 H :fyyz 0.0467 -0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607
|
||
16 H :fzzz 0.0351 -0.0000 -0.0961 -0.2454 -0.2164 -0.2482 0.0377
|
||
17 Cl :s -0.0116 0.0000 0.0089 -0.0069 0.0182 -0.0001 0.0264
|
||
18 Cl :s -0.2029 0.0000 0.1482 -0.1297 0.3475 -0.0129 0.5288
|
||
19 Cl :s -0.3810 0.0000 0.0824 -0.4308 1.3806 -0.1181 1.9451
|
||
20 Cl :s 4.8667 -0.0000 -6.8882 5.8082 -7.6641 0.1475 -18.1217
|
||
21 Cl :s 9.8596 0.0000 10.2110 -35.2936 -39.6243 -3.9087 62.1661
|
||
22 Cl :s -21.2444 0.0000 22.9915 -4.8355 21.8612 1.0816 26.3187
|
||
23 Cl :pz -0.0721 -0.0000 0.2868 0.3355 0.3046 0.5746 0.0450
|
||
24 Cl :pz -0.0478 -0.0000 1.2782 1.4738 1.4270 1.6885 -0.1058
|
||
25 Cl :pz -0.8126 0.0000 -1.9171 -1.2440 2.3898 -6.2642 -2.7656
|
||
26 Cl :pz -5.5236 -0.0000 0.2393 24.7814 28.6819 23.5743 -21.9370
|
||
27 Cl :pz 1.6311 -0.0000 -4.0162 2.0412 -0.2166 -1.6896 -3.8306
|
||
28 Cl :dxx 0.0677 -0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332
|
||
29 Cl :dyy 0.0677 0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332
|
||
30 Cl :dzz 0.2330 -0.0000 0.0425 -0.0516 -0.1473 -0.0568 -0.3480
|
||
31 Cl :dxx 0.5128 -0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978
|
||
32 Cl :dyy 0.5128 0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978
|
||
33 Cl :dzz 1.1073 0.0000 -1.4218 -0.6285 -3.4160 -0.2460 -1.8153
|
||
34 Cl :dxx 3.0677 -0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627
|
||
35 Cl :dyy 3.0677 0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627
|
||
36 Cl :dzz 4.1394 0.0000 -0.9846 -5.2987 -10.6870 -2.3232 2.3678
|
||
37 Cl :fxxz 0.0312 0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054
|
||
38 Cl :fyyz 0.0312 -0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054
|
||
39 Cl :fzzz -0.0348 -0.0000 0.0194 0.1363 0.1493 -0.0553 -0.0327
|
||
40 Cl :fxxz 0.2056 0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521
|
||
41 Cl :fyyz 0.2056 -0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521
|
||
42 Cl :fzzz 0.0518 0.0000 -0.6703 -0.3826 -0.1880 -1.9398 -0.5647
|
||
43 Cl :g500 0.0239 0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830
|
||
44 Cl :g500 0.0479 0.0000 -0.0872 0.0802 -0.1052 0.0256 -0.1659
|
||
45 Cl :g500 0.0530 0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741
|
||
46 Cl :g500 0.0239 -0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830
|
||
47 Cl :g500 0.0530 -0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741
|
||
48 Cl :g500 0.0425 -0.0000 0.0079 -0.0277 -0.0208 -0.0687 -0.0802
|
||
|
||
Orbital 15
|
||
11 H :dxx 0.0842
|
||
12 H :dyy -0.0842
|
||
28 Cl :dxx 0.4533
|
||
29 Cl :dyy -0.4533
|
||
31 Cl :dxx -0.8082
|
||
32 Cl :dyy 0.8082
|
||
34 Cl :dxx -0.5249
|
||
35 Cl :dyy 0.5249
|
||
40 Cl :fxxz 0.0499
|
||
41 Cl :fyyz -0.0499
|
||
43 Cl :g500 0.1479
|
||
45 Cl :g500 0.1345
|
||
46 Cl :g500 -0.1479
|
||
47 Cl :g500 -0.1345
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454
|
||
2 H :px 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630
|
||
3 H :px 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325
|
||
4 H :dxz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214
|
||
5 H :dxz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160
|
||
6 H :fxxx 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
7 H :fxyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
8 H :fxzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263
|
||
9 Cl :px -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013
|
||
10 Cl :px 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445
|
||
11 Cl :px -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418
|
||
12 Cl :px -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281
|
||
13 Cl :px -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234
|
||
14 Cl :dxz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500
|
||
15 Cl :dxz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512
|
||
16 Cl :dxz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175
|
||
17 Cl :fxxx 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
18 Cl :fxyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
19 Cl :fxzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937
|
||
20 Cl :fxxx 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
21 Cl :fxyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
22 Cl :fxzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667
|
||
23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 0.8755 -0.3481 -1.7398 -0.5385
|
||
2 H :px -0.0000 -5.3402 0.9860 5.5425 6.7182
|
||
3 H :px -0.0000 -5.7109 -0.3641 -2.8700 4.0039
|
||
4 H :dxz -0.0000 -0.0752 -0.0499 -0.0685 0.1583
|
||
5 H :dxz -0.0000 -1.6172 -0.4712 -1.9268 3.1299
|
||
6 H :fxxx -0.0023 0.2969 -0.1155 -0.6199 -0.1497
|
||
7 H :fxyy 0.0070 0.2969 -0.1155 -0.6199 -0.1497
|
||
8 H :fxzz -0.0000 0.2252 -0.1966 -0.8156 0.0215
|
||
9 Cl :px -0.0000 -0.6692 -0.8804 0.5813 1.2801
|
||
10 Cl :px -0.0000 -2.3177 -4.2071 2.2317 4.0970
|
||
11 Cl :px 0.0000 2.3695 11.1757 -3.4271 -6.9806
|
||
12 Cl :px 0.0000 6.4699 -29.4960 12.5170 -0.7795
|
||
13 Cl :px 0.0000 0.8577 2.6019 -0.8721 -1.3496
|
||
14 Cl :dxz 0.0000 0.0619 0.1003 0.5949 0.0867
|
||
15 Cl :dxz -0.0000 -2.0664 -0.8080 -3.1081 3.1304
|
||
16 Cl :dxz -0.0000 -3.2164 0.0329 -0.6176 1.4294
|
||
17 Cl :fxxx -0.0211 -0.0392 0.1584 -0.1210 -0.0169
|
||
18 Cl :fxyy 0.0634 -0.0392 0.1584 -0.1210 -0.0169
|
||
19 Cl :fxzz 0.0000 0.2069 0.2679 0.2787 -0.2508
|
||
20 Cl :fxxx 0.2170 -0.4540 4.0426 -1.4856 -0.3101
|
||
21 Cl :fxyy -0.6510 -0.4540 4.0426 -1.4856 -0.3101
|
||
22 Cl :fxzz 0.0000 1.6723 3.8953 -1.8784 -1.9212
|
||
23 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841
|
||
24 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841
|
||
25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454
|
||
2 H :py 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630
|
||
3 H :py 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325
|
||
4 H :dyz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214
|
||
5 H :dyz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160
|
||
6 H :fxxy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
7 H :fyyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
8 H :fyzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263
|
||
9 Cl :py -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013
|
||
10 Cl :py 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445
|
||
11 Cl :py -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418
|
||
12 Cl :py -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281
|
||
13 Cl :py -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234
|
||
14 Cl :dyz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500
|
||
15 Cl :dyz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512
|
||
16 Cl :dyz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175
|
||
17 Cl :fxxy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
18 Cl :fyyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
19 Cl :fyzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937
|
||
20 Cl :fxxy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
21 Cl :fyyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
22 Cl :fyzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667
|
||
23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 0.8755 -0.3481 -1.7398 -0.5385
|
||
2 H :py -0.0000 -5.3402 0.9860 5.5425 6.7182
|
||
3 H :py -0.0000 -5.7109 -0.3641 -2.8700 4.0039
|
||
4 H :dyz -0.0000 -0.0752 -0.0499 -0.0685 0.1583
|
||
5 H :dyz -0.0000 -1.6172 -0.4712 -1.9268 3.1299
|
||
6 H :fxxy 0.0070 0.2969 -0.1155 -0.6199 -0.1497
|
||
7 H :fyyy -0.0023 0.2969 -0.1155 -0.6199 -0.1497
|
||
8 H :fyzz 0.0000 0.2252 -0.1966 -0.8156 0.0215
|
||
9 Cl :py -0.0000 -0.6692 -0.8804 0.5813 1.2801
|
||
10 Cl :py -0.0000 -2.3177 -4.2071 2.2317 4.0970
|
||
11 Cl :py 0.0000 2.3695 11.1757 -3.4271 -6.9806
|
||
12 Cl :py 0.0000 6.4699 -29.4960 12.5170 -0.7795
|
||
13 Cl :py 0.0000 0.8577 2.6019 -0.8721 -1.3496
|
||
14 Cl :dyz 0.0000 0.0619 0.1003 0.5949 0.0867
|
||
15 Cl :dyz -0.0000 -2.0664 -0.8080 -3.1081 3.1304
|
||
16 Cl :dyz -0.0000 -3.2164 0.0329 -0.6176 1.4294
|
||
17 Cl :fxxy 0.0634 -0.0392 0.1584 -0.1210 -0.0169
|
||
18 Cl :fyyy -0.0211 -0.0392 0.1584 -0.1210 -0.0169
|
||
19 Cl :fyzz 0.0000 0.2069 0.2679 0.2787 -0.2508
|
||
20 Cl :fxxy -0.6510 -0.4540 4.0426 -1.4856 -0.3101
|
||
21 Cl :fyyy 0.2170 -0.4540 4.0426 -1.4856 -0.3101
|
||
22 Cl :fyzz 0.0000 1.6723 3.8953 -1.8784 -1.9212
|
||
23 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841
|
||
24 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841
|
||
25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0060 0.0095 -0.0060 -0.1150 0.0000 -0.0040 -0.0817
|
||
2 H :dxy -0.0357 -0.1683 0.2202 2.3431 0.0000 0.0702 -0.5001
|
||
3 H :fxyz -0.0023 -0.0176 0.0232 0.2068 0.0000 0.0128 -0.1064
|
||
4 Cl :dxy 0.1414 -0.9067 -0.0192 -0.2439 0.0000 -0.3673 -0.0107
|
||
5 Cl :dxy 0.0997 1.6163 -0.0057 -0.2306 -0.0000 -2.4802 0.0995
|
||
6 Cl :dxy 0.9777 1.0499 -0.0072 -0.3437 -0.0000 -0.6120 0.0198
|
||
7 Cl :fxyz -0.0031 -0.0076 -0.0764 0.1681 0.0000 0.0537 1.0004
|
||
8 Cl :fxyz -0.0363 -0.0998 1.1754 1.2397 0.0000 0.0118 -0.8685
|
||
9 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 -0.2887 0.4465 -0.0391
|
||
10 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 0.2887 0.4465 -0.0391
|
||
11 Cl :g500 -0.0052 -0.2691 -0.0573 -0.2739 0.0000 0.2791 0.4387
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy -0.0654 -0.5899 0.3382
|
||
2 H :dxy -1.9460 2.0741 0.3719
|
||
3 H :fxyz -0.3241 1.5046 0.3764
|
||
4 Cl :dxy -0.0697 0.3626 -7.0285
|
||
5 Cl :dxy 0.3859 -3.3331 24.0124
|
||
6 Cl :dxy 0.1439 -0.1398 -0.3206
|
||
7 Cl :fxyz -0.9271 0.8643 0.3932
|
||
8 Cl :fxyz -0.6671 0.6772 0.1070
|
||
9 Cl :g500 -0.0657 0.2823 -2.4529
|
||
10 Cl :g500 -0.0657 0.2823 -2.4529
|
||
11 Cl :g500 1.0647 -0.1509 -2.6747
|
||
|
||
Total CPU time used in SIRIUS : 1.75 seconds
|
||
Total wall time used in SIRIUS : 0.51 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:03:57 2020
|
||
Host name : nazare095.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8020
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5702
|
||
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0487
|
||
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0257
|
||
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0257
|
||
In total frozen-core per symmetry-class: 3 1 1 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 132
|
||
Number of t2 amplitudes : 21224
|
||
Total number of amplitudes in ccsd : 21356
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -459.7778034238056080
|
||
Iter. 1: Coupled cluster CC2 energy : -459.7777812059394478
|
||
Iter. 2: Coupled cluster CC2 energy : -459.7782811495209216
|
||
Iter. 3: Coupled cluster CC2 energy : -459.7783439465390529
|
||
Iter. 4: Coupled cluster CC2 energy : -459.7783386932402436
|
||
Iter. 5: Coupled cluster CC2 energy : -459.7783384978952199
|
||
Iter. 6: Coupled cluster CC2 energy : -459.7783386987625249
|
||
Iter. 7: Coupled cluster CC2 energy : -459.7783386869219271
|
||
Iter. 8: Coupled cluster CC2 energy : -459.7783386854168839
|
||
|
||
CC2 energy converged to within 0.10D-07 is -459.778338685417
|
||
Final 2-norm of the CC vector function: 4.83819788D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
|
||
Total MP2 energy: -459.7778034238
|
||
|
||
Total CC2 energy: -459.7783386854
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 21356
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 87
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5250004896 14.2859900342
|
||
2 0.5673566187 15.4385589347
|
||
3 0.5737045856 15.6112959011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.253338195771335
|
||
@@ 1 2 -459.210982066748045
|
||
@@ 1 3 -459.204634099840860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6926 %
|
||
|
||
Double Excitation Contribution : 2.3074 %
|
||
|
||
||T1||/||T2|| : 6.5068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.694135 |
|
||
| 3 3 | 1 1 | 110 | | -0.694135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047679 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.197679
|
||
|
||
Printed all double excitations greater than 0.030380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9954 %
|
||
|
||
Double Excitation Contribution : 3.0046 %
|
||
|
||
||T1||/||T2|| : 5.6817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.529399 |
|
||
| 2 2 | 1 1 | 87 | | 0.557396 |
|
||
| 3 3 | 1 1 | 110 | | 0.557396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.036187 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.036187 |
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.040882 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.063233 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.040882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.196972
|
||
|
||
Printed all double excitations greater than 0.034668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7303 %
|
||
|
||
Double Excitation Contribution : 4.2697 %
|
||
|
||
||T1||/||T2|| : 4.7350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.811662 |
|
||
| 2 2 | 1 1 | 87 | | -0.350179 |
|
||
| 3 3 | 1 1 | 110 | | -0.350179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.050872 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.050872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.195684
|
||
|
||
Printed all double excitations greater than 0.041327
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 42580
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 87
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4915907083 13.3768636389
|
||
2 0.5129406115 13.9578240567
|
||
3 0.5219248008 14.2022962842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.286747977068785
|
||
@@ 1 2 -459.265398073907420
|
||
@@ 1 3 -459.256413884582628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4328 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 0.3370 %
|
||
|
||
||T1||/||T2|| : 13.2404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.668173 |
|
||
| 3 3 | 1 1 | 110 | | 0.668173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1825 % / 0.5626 %
|
||
|
||
||T1||/||T2|| : 11.5418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | -0.693808 |
|
||
| 3 3 | 1 1 | 110 | | 0.693808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 0.3630 %
|
||
|
||
||T1||/||T2|| : 13.8713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 1 | 88 | | 0.665713 |
|
||
| 3 3 | 2 1 | 111 | | 0.665713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004498 |
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.003506 |
|
||
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003166 |
|
||
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004679 |
|
||
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006188 |
|
||
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003355 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.003252 |
|
||
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.002986 |
|
||
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.005832 |
|
||
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003226 |
|
||
| 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003084 |
|
||
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004330 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003926 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004181 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003397 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004346 |
|
||
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | 0.003099 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003372 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004528 |
|
||
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.003624 |
|
||
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.003643 |
|
||
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003348 |
|
||
| 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003037 |
|
||
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.002931 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004498 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.003506 |
|
||
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003166 |
|
||
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004679 |
|
||
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006188 |
|
||
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003355 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.003252 |
|
||
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.002986 |
|
||
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.005832 |
|
||
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003226 |
|
||
| 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003084 |
|
||
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004330 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003926 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004181 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003397 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004346 |
|
||
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.003099 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003372 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004528 |
|
||
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.003624 |
|
||
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.003643 |
|
||
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003348 |
|
||
| 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003037 |
|
||
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.002931 |
|
||
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009915 |
|
||
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | 0.002930 |
|
||
| 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003311 |
|
||
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.004973 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.007360 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004676 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007205 |
|
||
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004737 |
|
||
| 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.003012 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004676 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007205 |
|
||
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007012 |
|
||
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003272 |
|
||
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003972 |
|
||
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004599 |
|
||
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007012 |
|
||
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003272 |
|
||
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003972 |
|
||
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003638 |
|
||
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004737 |
|
||
| 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.003012 |
|
||
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003638 |
|
||
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004599 |
|
||
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009915 |
|
||
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | 0.002930 |
|
||
| 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003311 |
|
||
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.004973 |
|
||
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003734 |
|
||
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004178 |
|
||
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004372 |
|
||
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.003274 |
|
||
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004588 |
|
||
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.010747 |
|
||
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.003059 |
|
||
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.005156 |
|
||
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007586 |
|
||
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003262 |
|
||
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.004228 |
|
||
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006868 |
|
||
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003348 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004679 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.010747 |
|
||
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005156 |
|
||
| 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | 0.003099 |
|
||
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007586 |
|
||
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.004228 |
|
||
| 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | -0.003037 |
|
||
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006868 |
|
||
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003705 |
|
||
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010210 |
|
||
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003351 |
|
||
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010210 |
|
||
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003351 |
|
||
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003705 |
|
||
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003734 |
|
||
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004178 |
|
||
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004372 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004679 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.010747 |
|
||
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005156 |
|
||
| 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | 0.003099 |
|
||
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007586 |
|
||
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.004228 |
|
||
| 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | -0.003037 |
|
||
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006868 |
|
||
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.003274 |
|
||
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004588 |
|
||
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.010747 |
|
||
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003059 |
|
||
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.005156 |
|
||
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007586 |
|
||
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003262 |
|
||
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.004228 |
|
||
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006868 |
|
||
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003348 |
|
||
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003705 |
|
||
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 48
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3793182635 10.3217750065
|
||
2 0.4549071298 12.3786526900
|
||
3 0.5095926463 13.8667212903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.399020421896239
|
||
@@ 2 2 -459.323431555572483
|
||
@@ 2 3 -459.268746039069413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9909 %
|
||
|
||
Double Excitation Contribution : 3.0091 %
|
||
|
||
||T1||/||T2|| : 5.6774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.965076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.077125 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.058030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196968
|
||
|
||
Printed all double excitations greater than 0.034694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3951 %
|
||
|
||
Double Excitation Contribution : 2.6049 %
|
||
|
||
||T1||/||T2|| : 6.1146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.840574 |
|
||
| 1 2 | 3 1 | 49 | | -0.433014 |
|
||
| 1 2 | 5 1 | 51 | | -0.207614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041224 |
|
||
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.043500 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.197378
|
||
|
||
Printed all double excitations greater than 0.032280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution : 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.486017 |
|
||
| 1 2 | 3 1 | 49 | | 0.815806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.035236 |
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.052329 |
|
||
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.034709 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.042339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 48
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3692866211 10.0488001305
|
||
2 0.4211409912 11.4598293181
|
||
3 0.4954671208 13.4823461861
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.409052064312618
|
||
@@ 2 2 -459.357197694216211
|
||
@@ 2 3 -459.282871564666209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2399 % / 0.6385 %
|
||
|
||
||T1||/||T2|| : 10.6226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.955844 |
|
||
| 1 2 | 3 1 | 49 | | -0.238832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.030073 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021600 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1534 % / 0.4766 %
|
||
|
||
||T1||/||T2|| : 12.5589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.703052 |
|
||
| 1 2 | 3 1 | 49 | | -0.582703 |
|
||
| 1 2 | 5 1 | 51 | | -0.310705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.019200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2213 % / 0.6255 %
|
||
|
||
||T1||/||T2|| : 10.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.673282 |
|
||
| 1 2 | 3 1 | 49 | | 0.685498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.019292 |
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.021854 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.025091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199151
|
||
|
||
|
||
Printed all double excitations greater than 0.018404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
Start vector guessed from diagonal
|
||
... selected element no. 59
|
||
Start vector guessed from diagonal
|
||
... selected element no. 60
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3793182635 10.3217750065
|
||
2 0.4549071298 12.3786526900
|
||
3 0.5095926463 13.8667212903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.399020421896296
|
||
@@ 3 2 -459.323431555572597
|
||
@@ 3 3 -459.268746039069356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9909 %
|
||
|
||
Double Excitation Contribution : 3.0091 %
|
||
|
||
||T1||/||T2|| : 5.6774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.965076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.058030 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.077125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196968
|
||
|
||
Printed all double excitations greater than 0.034694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3951 %
|
||
|
||
Double Excitation Contribution : 2.6049 %
|
||
|
||
||T1||/||T2|| : 6.1146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.840574 |
|
||
| 1 3 | 3 1 | 60 | | -0.433014 |
|
||
| 1 3 | 5 1 | 62 | | -0.207614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.043500 |
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041224 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.197378
|
||
|
||
Printed all double excitations greater than 0.032280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution : 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.486017 |
|
||
| 1 3 | 3 1 | 60 | | 0.815806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.035236 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.042339 |
|
||
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.034709 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.052329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
Start vector guessed from diagonal
|
||
... selected element no. 59
|
||
Start vector guessed from diagonal
|
||
... selected element no. 60
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3692866211 10.0488001305
|
||
2 0.4211409912 11.4598293181
|
||
3 0.4954671208 13.4823461862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.409052064312675
|
||
@@ 3 2 -459.357197694216154
|
||
@@ 3 3 -459.282871564666209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2399 % / 0.6385 %
|
||
|
||
||T1||/||T2|| : 10.6226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.955844 |
|
||
| 1 3 | 3 1 | 60 | | -0.238832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028194 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.030073 |
|
||
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1534 % / 0.4766 %
|
||
|
||
||T1||/||T2|| : 12.5589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.703052 |
|
||
| 1 3 | 3 1 | 60 | | -0.582703 |
|
||
| 1 3 | 5 1 | 62 | | -0.310705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.019200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2213 % / 0.6255 %
|
||
|
||
||T1||/||T2|| : 10.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.673282 |
|
||
| 1 3 | 3 1 | 60 | | 0.685498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.021854 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.025091 |
|
||
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.019292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199151
|
||
|
||
|
||
Printed all double excitations greater than 0.018404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 19044
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5250006585 14.2859946297
|
||
2 0.5286092543 14.3841895164
|
||
3 0.5824543360 15.8493887209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.253338026890106
|
||
@@ 4 2 -459.249729431090486
|
||
@@ 4 3 -459.195884349443929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1919 %
|
||
|
||
Double Excitation Contribution : 2.8081 %
|
||
|
||
||T1||/||T2|| : 5.8831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.692352 |
|
||
| 3 2 | 1 1 | 23 | | 0.692356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044784 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050322 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044784 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.197172
|
||
|
||
Printed all double excitations greater than 0.033515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3335 %
|
||
|
||
Double Excitation Contribution : 2.6665 %
|
||
|
||
||T1||/||T2|| : 6.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.691336 |
|
||
| 3 2 | 1 1 | 23 | | -0.691331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042082 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042082 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042082 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197315
|
||
|
||
Printed all double excitations greater than 0.032659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6923 %
|
||
|
||
Double Excitation Contribution : 2.3077 %
|
||
|
||
||T1||/||T2|| : 6.5064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.691979 |
|
||
| 3 2 | 2 1 | 24 | | -0.691961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007236 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007236 |
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009431 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008849 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009431 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008849 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008422 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.023463 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.011879 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.011200 |
|
||
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008542 |
|
||
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011156 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.018586 |
|
||
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.007568 |
|
||
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008692 |
|
||
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.014405 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.023463 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011200 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.018586 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.008692 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014405 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.023463 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.018589 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011201 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.008692 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014405 |
|
||
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008542 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008423 |
|
||
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011156 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.023463 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.018588 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.011879 |
|
||
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.007568 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.011201 |
|
||
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008692 |
|
||
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.014405 |
|
||
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008502 |
|
||
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012718 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008504 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008503 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.012718 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007836 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.012718 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007837 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.007705 |
|
||
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.007705 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007837 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007837 |
|
||
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008505 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.007705 |
|
||
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012719 |
|
||
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.007705 |
|
||
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.012140 |
|
||
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007225 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.009903 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007785 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012943 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009222 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008507 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009842 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016555 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008079 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011317 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008973 |
|
||
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013008 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008251 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007457 |
|
||
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.012141 |
|
||
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007225 |
|
||
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011177 |
|
||
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.007955 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011175 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.008855 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.007954 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013008 |
|
||
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007373 |
|
||
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011175 |
|
||
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.007954 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012140 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.011220 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.006859 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007225 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021517 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011226 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011176 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013008 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010934 |
|
||
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009962 |
|
||
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007973 |
|
||
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013008 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011833 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.008856 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.007955 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011834 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012140 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.011221 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.006859 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007225 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012944 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009222 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013008 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016556 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011317 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008973 |
|
||
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013008 |
|
||
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007373 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.009904 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011176 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021518 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011226 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011176 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013008 |
|
||
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007785 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008507 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009842 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010934 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008079 |
|
||
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009962 |
|
||
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007973 |
|
||
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013008 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008251 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197679
|
||
|
||
Printed all double excitations greater than 0.006076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 38020
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5129408997 13.9578318998
|
||
2 0.5298048279 14.4167227279
|
||
3 0.5545379519 15.0897452672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.265397785678090
|
||
@@ 4 2 -459.248533857532493
|
||
@@ 4 3 -459.223800733551570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1825 % / 0.5625 %
|
||
|
||
||T1||/||T2|| : 11.5420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.693806 |
|
||
| 3 2 | 1 1 | 23 | | 0.693807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019400 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1925 % / 0.6645 %
|
||
|
||
||T1||/||T2|| : 10.7558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.698580 |
|
||
| 3 2 | 1 1 | 23 | | -0.698577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024106 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199141
|
||
|
||
|
||
Printed all double excitations greater than 0.018515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1198 % / 0.4150 %
|
||
|
||
||T1||/||T2|| : 13.6367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.691026 |
|
||
| 3 2 | 2 1 | 24 | | 0.691009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003652 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003652 |
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004632 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004322 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004633 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004322 |
|
||
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003138 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004261 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006324 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.003005 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004042 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005177 |
|
||
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003441 |
|
||
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003270 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004290 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.010918 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005380 |
|
||
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003396 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004159 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007901 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004124 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006404 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004291 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.010918 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004159 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007901 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005381 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004124 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006404 |
|
||
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003138 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004261 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006324 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005177 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.003005 |
|
||
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003441 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004042 |
|
||
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003270 |
|
||
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003396 |
|
||
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003228 |
|
||
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005059 |
|
||
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004858 |
|
||
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003012 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.004522 |
|
||
| 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.002941 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.003791 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003012 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.004645 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.004521 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.006136 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003835 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006327 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.006136 |
|
||
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004823 |
|
||
| 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.002941 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003835 |
|
||
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004035 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003259 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003866 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003634 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003634 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003866 |
|
||
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004858 |
|
||
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003228 |
|
||
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005059 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004715 |
|
||
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005248 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.006175 |
|
||
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004135 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003734 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004468 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003404 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004040 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | (+) 13216 | -0.003078 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.004729 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006476 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003323 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003872 |
|
||
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | 0.003000 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005579 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004427 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003155 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004022 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003630 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005638 |
|
||
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003575 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003291 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005459 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004338 |
|
||
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003045 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | 0.003008 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003904 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.006399 |
|
||
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | -0.003342 |
|
||
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003395 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003047 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005359 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005969 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.005482 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003351 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003571 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.010747 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004012 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005169 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004382 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005011 |
|
||
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003972 |
|
||
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003199 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004550 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004338 |
|
||
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003045 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | -0.003009 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003905 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | 0.003342 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004550 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005360 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005969 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.005482 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003351 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003571 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005639 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.006175 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004468 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.006400 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004135 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006476 |
|
||
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003734 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003575 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005579 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004427 |
|
||
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003396 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003046 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004715 |
|
||
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005249 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003291 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005460 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.010748 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004012 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005169 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004382 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003404 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004040 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | (+) 16252 | -0.003078 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.004729 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005011 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003323 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003872 |
|
||
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | 0.003000 |
|
||
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003972 |
|
||
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003199 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003155 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004022 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002925
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 132
|
||
Number of t2 amplitudes : 21224
|
||
Total number of amplitudes in ccsd : 21356
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -459.7783386854168839
|
||
Iter. 1: Coupled cluster CCSD energy : -459.7920886188560985
|
||
Iter. 2: Coupled cluster CCSD energy : -459.7960989002964425
|
||
Iter. 3: Coupled cluster CCSD energy : -459.7961009460164519
|
||
Iter. 4: Coupled cluster CCSD energy : -459.7960847199293539
|
||
Iter. 5: Coupled cluster CCSD energy : -459.7960838682946587
|
||
Iter. 6: Coupled cluster CCSD energy : -459.7960838053865018
|
||
Iter. 7: Coupled cluster CCSD energy : -459.7960842452648649
|
||
Iter. 8: Coupled cluster CCSD energy : -459.7960842336033238
|
||
Iter. 9: Coupled cluster CCSD energy : -459.7960842284140881
|
||
|
||
CCSD energy converged to within 0.10D-07 is -459.796084228414
|
||
Final 2-norm of the CC vector function: 3.66895420D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
|
||
Total RSTAR energy: -459.7783386854
|
||
|
||
Total CCSD energy: -459.7960842284
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 21356
|
||
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 0.5219228506 14.2022432165
|
||
2 0.5638279226 15.3425382300
|
||
3 0.5685795845 15.4718375268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.274161377780729
|
||
@@ 1 2 -459.232256305819135
|
||
@@ 1 3 -459.227504643949374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7825 %
|
||
|
||
Double Excitation Contribution : 3.2175 %
|
||
|
||
||T1||/||T2|| : 5.4845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.690641 |
|
||
| 3 3 | 1 1 | 110 | | -0.690641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054079 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196756
|
||
|
||
Printed all double excitations greater than 0.035875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0283 %
|
||
|
||
Double Excitation Contribution : 4.9717 %
|
||
|
||
||T1||/||T2|| : 4.3719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.813358 |
|
||
| 2 2 | 1 1 | 87 | | 0.336307 |
|
||
| 3 3 | 1 1 | 110 | | 0.336307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.048928 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.053987 |
|
||
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.047232 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.053987 |
|
||
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.047232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.194965
|
||
|
||
Printed all double excitations greater than 0.044595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8503 %
|
||
|
||
Double Excitation Contribution : 5.1497 %
|
||
|
||
||T1||/||T2|| : 4.2917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.500843 |
|
||
| 1 1 | 2 2 | 45 | | -0.253326 |
|
||
| 2 2 | 1 1 | 87 | | -0.553680 |
|
||
| 3 3 | 1 1 | 110 | | -0.553680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.062627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.194782
|
||
|
||
Printed all double excitations greater than 0.045386
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 42580
|
||
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 0.4904239359 13.3451141462
|
||
2 0.5109090660 13.9025428922
|
||
3 0.5190085620 14.1229413898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.305660292488938
|
||
@@ 1 2 -459.285175162379915
|
||
@@ 1 3 -459.277075666380426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2722 % / 0.4465 %
|
||
|
||
||T1||/||T2|| : 11.7536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.665206 |
|
||
| 3 3 | 1 1 | 110 | | 0.665206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.016955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1704 % / 0.7762 %
|
||
|
||
||T1||/||T2|| : 10.2291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | -0.692182 |
|
||
| 3 3 | 1 1 | 110 | | 0.692182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1699 % / 0.5501 %
|
||
|
||
||T1||/||T2|| : 11.7432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 1 | 88 | | 0.662397 |
|
||
| 3 3 | 2 1 | 111 | | 0.662397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.003704 |
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004127 |
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004801 |
|
||
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004070 |
|
||
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004481 |
|
||
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007779 |
|
||
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004197 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.003835 |
|
||
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.007107 |
|
||
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.003990 |
|
||
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004963 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004176 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005024 |
|
||
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003623 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003649 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005428 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003843 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005450 |
|
||
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.004291 |
|
||
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004596 |
|
||
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003592 |
|
||
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.003704 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004127 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004801 |
|
||
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004070 |
|
||
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004481 |
|
||
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007779 |
|
||
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004197 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.003835 |
|
||
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.007107 |
|
||
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.003990 |
|
||
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004963 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004176 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005024 |
|
||
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003623 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003649 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005428 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003843 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005450 |
|
||
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.004291 |
|
||
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004596 |
|
||
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003592 |
|
||
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013003 |
|
||
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006010 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.008497 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005859 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008256 |
|
||
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004613 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005859 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008256 |
|
||
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007589 |
|
||
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004223 |
|
||
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005005 |
|
||
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007589 |
|
||
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004223 |
|
||
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003777 |
|
||
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004613 |
|
||
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003777 |
|
||
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005005 |
|
||
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013003 |
|
||
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006010 |
|
||
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003868 |
|
||
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004117 |
|
||
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005215 |
|
||
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.004265 |
|
||
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005436 |
|
||
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.013201 |
|
||
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004112 |
|
||
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006858 |
|
||
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003402 |
|
||
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.010451 |
|
||
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003772 |
|
||
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005726 |
|
||
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008484 |
|
||
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004258 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004481 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.013201 |
|
||
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006858 |
|
||
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.010451 |
|
||
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005726 |
|
||
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008484 |
|
||
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003871 |
|
||
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010772 |
|
||
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003659 |
|
||
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010772 |
|
||
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003659 |
|
||
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003871 |
|
||
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003868 |
|
||
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004117 |
|
||
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005215 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004481 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.013201 |
|
||
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006858 |
|
||
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.010451 |
|
||
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005726 |
|
||
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008484 |
|
||
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.004265 |
|
||
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005436 |
|
||
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.013201 |
|
||
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004112 |
|
||
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006858 |
|
||
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003402 |
|
||
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.010451 |
|
||
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003772 |
|
||
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005726 |
|
||
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008484 |
|
||
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004258 |
|
||
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003871 |
|
||
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003394
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
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 0.3783987752 10.2967544560
|
||
2 0.4517635727 12.2931121484
|
||
3 0.5064024780 13.7799123933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.417685453233048
|
||
@@ 2 2 -459.344320655728552
|
||
@@ 2 3 -459.289681750428883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2808 %
|
||
|
||
Double Excitation Contribution : 3.7192 %
|
||
|
||
||T1||/||T2|| : 5.0880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.959641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.081963 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.196246
|
||
|
||
Printed all double excitations greater than 0.038570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3782 %
|
||
|
||
Double Excitation Contribution : 3.6218 %
|
||
|
||
||T1||/||T2|| : 5.1585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.827060 |
|
||
| 1 2 | 3 1 | 49 | | -0.441453 |
|
||
| 1 2 | 5 1 | 51 | | -0.214201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041430 |
|
||
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.047158 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.056979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196345
|
||
|
||
Printed all double excitations greater than 0.038062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1296 %
|
||
|
||
Double Excitation Contribution : 3.8704 %
|
||
|
||
||T1||/||T2|| : 4.9837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.496814 |
|
||
| 1 2 | 3 1 | 49 | | 0.800986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060044 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.046202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.196091
|
||
|
||
Printed all double excitations greater than 0.039347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
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 0.3681843046 10.0188045722
|
||
2 0.4187055085 11.3935564629
|
||
3 0.4932028317 13.4207317473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.427899923827340
|
||
@@ 2 2 -459.377378719902936
|
||
@@ 2 3 -459.302881396695057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 0.8133 %
|
||
|
||
||T1||/||T2|| : 9.7581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.952302 |
|
||
| 1 2 | 3 1 | 49 | | -0.248156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032456 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.020725 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.029142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 0.6841 %
|
||
|
||
||T1||/||T2|| : 10.8738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.697938 |
|
||
| 1 2 | 3 1 | 49 | | -0.582705 |
|
||
| 1 2 | 5 1 | 51 | | -0.315410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.021722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 0.8466 %
|
||
|
||
||T1||/||T2|| : 9.6625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.675549 |
|
||
| 1 2 | 3 1 | 49 | | 0.680030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023132 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.027413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
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 0.3783987752 10.2967544560
|
||
2 0.4517635727 12.2931121484
|
||
3 0.5064024780 13.7799123933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.417685453233389
|
||
@@ 3 2 -459.344320655728836
|
||
@@ 3 3 -459.289681750429622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2808 %
|
||
|
||
Double Excitation Contribution : 3.7192 %
|
||
|
||
||T1||/||T2|| : 5.0880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.959641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057876 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.081963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.196246
|
||
|
||
Printed all double excitations greater than 0.038570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3782 %
|
||
|
||
Double Excitation Contribution : 3.6218 %
|
||
|
||
||T1||/||T2|| : 5.1585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.827060 |
|
||
| 1 3 | 3 1 | 60 | | -0.441453 |
|
||
| 1 3 | 5 1 | 62 | | -0.214201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.047158 |
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041430 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.056979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196345
|
||
|
||
Printed all double excitations greater than 0.038062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1296 %
|
||
|
||
Double Excitation Contribution : 3.8704 %
|
||
|
||
||T1||/||T2|| : 4.9837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.496814 |
|
||
| 1 3 | 3 1 | 60 | | 0.800986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.046202 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.196091
|
||
|
||
Printed all double excitations greater than 0.039347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
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 0.3681843046 10.0188045722
|
||
2 0.4187055085 11.3935564629
|
||
3 0.4932028317 13.4207317473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.427899923827624
|
||
@@ 3 2 -459.377378719903675
|
||
@@ 3 3 -459.302881396695398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 0.8133 %
|
||
|
||
||T1||/||T2|| : 9.7581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.952302 |
|
||
| 1 3 | 3 1 | 60 | | -0.248156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.029142 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032456 |
|
||
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.020725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 0.6841 %
|
||
|
||
||T1||/||T2|| : 10.8738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.697938 |
|
||
| 1 3 | 3 1 | 60 | | -0.582705 |
|
||
| 1 3 | 5 1 | 62 | | -0.315410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.021722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 0.8466 %
|
||
|
||
||T1||/||T2|| : 9.6625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.675549 |
|
||
| 1 3 | 3 1 | 60 | | 0.680030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023132 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.027413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 19044
|
||
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 0.5219225968 14.2022363100
|
||
2 0.5255733273 14.3015777396
|
||
3 0.5764065217 15.6848193234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.274161631589720
|
||
@@ 4 2 -459.270510901117859
|
||
@@ 4 3 -459.219677706702100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1389 %
|
||
|
||
Double Excitation Contribution : 3.8611 %
|
||
|
||
||T1||/||T2|| : 4.9899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.688341 |
|
||
| 3 2 | 1 1 | 23 | | 0.688341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049298 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058500 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049298 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196101
|
||
|
||
Printed all double excitations greater than 0.039300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3436 %
|
||
|
||
Double Excitation Contribution : 3.6564 %
|
||
|
||
||T1||/||T2|| : 5.1331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.687083 |
|
||
| 3 2 | 1 1 | 23 | | -0.687083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046357 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046357 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046357 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196310
|
||
|
||
Printed all double excitations greater than 0.038244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3776 %
|
||
|
||
Double Excitation Contribution : 3.6224 %
|
||
|
||
||T1||/||T2|| : 5.1581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.686675 |
|
||
| 3 2 | 2 1 | 24 | | -0.686658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008780 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010269 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008780 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010269 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010183 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028294 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015754 |
|
||
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008253 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014806 |
|
||
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011628 |
|
||
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.014545 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.025075 |
|
||
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011700 |
|
||
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.007770 |
|
||
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.011895 |
|
||
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.017375 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028294 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014806 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.025075 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.011895 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017375 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028294 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.025075 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014807 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.011895 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017375 |
|
||
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011629 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010183 |
|
||
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.014546 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028294 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.025075 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015755 |
|
||
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011700 |
|
||
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.007770 |
|
||
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008253 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014807 |
|
||
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.011895 |
|
||
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.017375 |
|
||
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012581 |
|
||
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014709 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.012582 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.012582 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.014709 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007906 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.014709 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007906 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009130 |
|
||
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009130 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007906 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007906 |
|
||
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012582 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009130 |
|
||
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014709 |
|
||
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009130 |
|
||
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017731 |
|
||
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010921 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013010 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011677 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013928 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009295 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008899 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.011083 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018770 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011541 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009374 |
|
||
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018363 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008927 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008249 |
|
||
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017731 |
|
||
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010921 |
|
||
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.018714 |
|
||
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.008757 |
|
||
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010243 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018714 |
|
||
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.007971 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011347 |
|
||
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.008756 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010243 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018363 |
|
||
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.018714 |
|
||
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.008757 |
|
||
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010243 |
|
||
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010220 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017731 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015044 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008885 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010921 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029731 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015632 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013791 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018363 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010315 |
|
||
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008248 |
|
||
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008134 |
|
||
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018363 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013436 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011348 |
|
||
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.008757 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010243 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013436 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017731 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015044 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008885 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010921 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013929 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009295 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018363 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018770 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011541 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009374 |
|
||
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018363 |
|
||
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010220 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013010 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.018714 |
|
||
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007971 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029732 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015633 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013791 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018363 |
|
||
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011678 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008899 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.011084 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010315 |
|
||
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008248 |
|
||
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008135 |
|
||
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018363 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008927 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196344
|
||
|
||
Printed all double excitations greater than 0.007613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 38020
|
||
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 0.5109097367 13.9025611408
|
||
2 0.5262425612 14.3197885213
|
||
3 0.5507963393 14.9879308092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.285174491756607
|
||
@@ 4 2 -459.269841667183698
|
||
@@ 4 3 -459.245287889150177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1705 % / 0.7761 %
|
||
|
||
||T1||/||T2|| : 10.2294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.692180 |
|
||
| 3 2 | 1 1 | 23 | | 0.692179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021960 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1846 % / 0.9439 %
|
||
|
||
||T1||/||T2|| : 9.3603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.697401 |
|
||
| 3 2 | 1 1 | 23 | | -0.697401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028121 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.6517 %
|
||
|
||
||T1||/||T2|| : 11.3003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.689691 |
|
||
| 3 2 | 2 1 | 24 | | 0.689680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003864 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003864 |
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004822 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005274 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004822 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005274 |
|
||
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004023 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004879 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006951 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004096 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004981 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005581 |
|
||
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003669 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004086 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014178 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007454 |
|
||
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004071 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004537 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011742 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005920 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008223 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004087 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014178 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004537 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011742 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007454 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005920 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008223 |
|
||
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004023 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004879 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006951 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005581 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004096 |
|
||
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003669 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004981 |
|
||
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004071 |
|
||
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005551 |
|
||
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005086 |
|
||
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004182 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.006806 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.003969 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004182 |
|
||
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004064 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.005245 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.006806 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.007470 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004193 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006197 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.007470 |
|
||
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005180 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004193 |
|
||
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004268 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004725 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003728 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003728 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004725 |
|
||
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005086 |
|
||
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005551 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006308 |
|
||
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005564 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.003839 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007228 |
|
||
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004473 |
|
||
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003649 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004737 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004515 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.005629 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007011 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003540 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003909 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005866 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004820 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004713 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004272 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.004783 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003616 |
|
||
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003615 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003882 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009617 |
|
||
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004054 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005660 |
|
||
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004432 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005304 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009319 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005529 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009148 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007611 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004476 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005515 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.014824 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005360 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006528 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005943 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005128 |
|
||
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003745 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004878 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005660 |
|
||
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004432 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005304 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004878 |
|
||
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003616 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005529 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009148 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007611 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004476 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005515 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.004783 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007228 |
|
||
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003649 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004737 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009319 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004473 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007011 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003615 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005866 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004820 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006308 |
|
||
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005564 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003882 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009617 |
|
||
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004054 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.014824 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005360 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006528 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005943 |
|
||
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.003839 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004515 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.005629 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005128 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003540 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003909 |
|
||
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003745 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004713 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.003526
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 132
|
||
Number of t2 amplitudes : 21224
|
||
Total number of amplitudes in ccsd : 21356
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -459.7960842284140881
|
||
Iter. 1: Coupled cluster CC3 energy : -459.8044899911420771
|
||
Iter. 2: Coupled cluster CC3 energy : -459.8049565346210557
|
||
Iter. 3: Coupled cluster CC3 energy : -459.8050564408151786
|
||
Iter. 4: Coupled cluster CC3 energy : -459.8050578164051103
|
||
Iter. 5: Coupled cluster CC3 energy : -459.8050560718248789
|
||
Iter. 6: Coupled cluster CC3 energy : -459.8050563517315368
|
||
Iter. 7: Coupled cluster CC3 energy : -459.8050564221594527
|
||
Iter. 8: Coupled cluster CC3 energy : -459.8050564272710972
|
||
|
||
CC3 energy converged to within 0.10D-07 is -459.805056427271
|
||
Final 2-norm of the CC vector function: 4.82793880D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
|
||
Total RSTAR energy: -459.7960842284
|
||
|
||
Total CC3 energy: -459.8050564273
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 21356
|
||
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= 0.568580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5200730656 14.1519080045
|
||
2 0.5608434363 15.2613262257
|
||
3 0.5650057634 15.3745889075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.284983361698721
|
||
@@ 1 2 -459.244212991011125
|
||
@@ 1 3 -459.240050663916577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2497 %
|
||
|
||
Double Excitation Contribution : 3.7503 %
|
||
|
||
||T1||/||T2|| : 5.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.688811 |
|
||
| 3 3 | 1 1 | 110 | | -0.688811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060002 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196214
|
||
|
||
Printed all double excitations greater than 0.038731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6933 %
|
||
|
||
Double Excitation Contribution : 6.3067 %
|
||
|
||
||T1||/||T2|| : 3.8544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.826405 |
|
||
| 2 2 | 1 1 | 87 | | 0.313205 |
|
||
| 3 3 | 1 1 | 110 | | 0.313205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057307 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.065956 |
|
||
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.055807 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065956 |
|
||
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.055807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7402 %
|
||
|
||
Double Excitation Contribution : 6.2598 %
|
||
|
||
||T1||/||T2|| : 3.8697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.434524 |
|
||
| 1 1 | 2 2 | 45 | | -0.253777 |
|
||
| 2 2 | 1 1 | 87 | | -0.576629 |
|
||
| 3 3 | 1 1 | 110 | | -0.576629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051219 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.078442 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.051219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193639
|
||
|
||
Printed all double excitations greater than 0.050039
|
||
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= 0.565006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520075 14.151951
|
||
2 0.560844 15.261353
|
||
3 0.565006 15.374608
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.240049970016798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2497 %
|
||
|
||
Double Excitation Contribution : 3.7503 %
|
||
|
||
||T1||/||T2|| : 5.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.688811 |
|
||
| 3 3 | 1 1 | 110 | | -0.688811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060002 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196214
|
||
|
||
Printed all double excitations greater than 0.038731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6936 %
|
||
|
||
Double Excitation Contribution : 6.3064 %
|
||
|
||
||T1||/||T2|| : 3.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.826356 |
|
||
| 2 2 | 1 1 | 87 | | 0.313267 |
|
||
| 3 3 | 1 1 | 110 | | 0.313267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057303 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.065953 |
|
||
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.055804 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065953 |
|
||
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.055804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7394 %
|
||
|
||
Double Excitation Contribution : 6.2606 %
|
||
|
||
||T1||/||T2|| : 3.8695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.434713 |
|
||
| 1 1 | 2 2 | 45 | | -0.253752 |
|
||
| 2 2 | 1 1 | 87 | | -0.576559 |
|
||
| 3 3 | 1 1 | 110 | | -0.576559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051212 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.078433 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.051212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193638
|
||
|
||
Printed all double excitations greater than 0.050042
|
||
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= 0.560844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520082 14.152145
|
||
2 0.560853 15.261597
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.244203028529057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2513 %
|
||
|
||
Double Excitation Contribution : 3.7487 %
|
||
|
||
||T1||/||T2|| : 5.0671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.688817 |
|
||
| 3 3 | 1 1 | 110 | | -0.688817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059983 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196215
|
||
|
||
Printed all double excitations greater than 0.038723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6974 %
|
||
|
||
Double Excitation Contribution : 6.3026 %
|
||
|
||
||T1||/||T2|| : 3.8557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.826382 |
|
||
| 2 2 | 1 1 | 87 | | 0.313266 |
|
||
| 3 3 | 1 1 | 110 | | 0.313266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057281 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.065913 |
|
||
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.055785 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065913 |
|
||
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.055785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.193595
|
||
|
||
Printed all double excitations greater than 0.050210
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520130 14.153450
|
||
|
||
Converged root to diff. -0.000048 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.284926691619887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2596 %
|
||
|
||
Double Excitation Contribution : 3.7404 %
|
||
|
||
||T1||/||T2|| : 5.0730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.688849 |
|
||
| 3 3 | 1 1 | 110 | | -0.688849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059878 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.196224
|
||
|
||
Printed all double excitations greater than 0.038680
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 42580
|
||
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= 0.519009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4898550247 13.3296332834
|
||
2 0.5095359263 13.8651778602
|
||
3 0.5187988204 14.1172340285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.315201402604032
|
||
@@ 1 2 -459.295520500938039
|
||
@@ 1 3 -459.286257606908976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 0.5027 %
|
||
|
||
||T1||/||T2|| : 10.8570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.665945 |
|
||
| 3 3 | 1 1 | 110 | | 0.665945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2038 % / 0.9247 %
|
||
|
||
||T1||/||T2|| : 9.3602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | -0.692017 |
|
||
| 3 3 | 1 1 | 110 | | 0.692017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 0.6197 %
|
||
|
||
||T1||/||T2|| : 11.0433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 1 | 88 | | 0.662552 |
|
||
| 3 3 | 2 1 | 111 | | 0.662552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.004080 |
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004540 |
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005335 |
|
||
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004272 |
|
||
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004793 |
|
||
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008375 |
|
||
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004407 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.004753 |
|
||
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003723 |
|
||
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.008094 |
|
||
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003612 |
|
||
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003851 |
|
||
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004528 |
|
||
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.005515 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004573 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005402 |
|
||
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003772 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003833 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005599 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004135 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005824 |
|
||
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.004442 |
|
||
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004970 |
|
||
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003775 |
|
||
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.004080 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004540 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005335 |
|
||
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004272 |
|
||
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004793 |
|
||
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008375 |
|
||
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004407 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.004753 |
|
||
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003723 |
|
||
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.008094 |
|
||
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003612 |
|
||
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003851 |
|
||
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004528 |
|
||
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.005515 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004573 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005402 |
|
||
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003772 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003833 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005599 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.004135 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005824 |
|
||
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.004442 |
|
||
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004970 |
|
||
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003775 |
|
||
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014319 |
|
||
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006297 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.009571 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006893 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009466 |
|
||
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004844 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006893 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009466 |
|
||
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008272 |
|
||
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003648 |
|
||
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004540 |
|
||
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005235 |
|
||
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008272 |
|
||
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003648 |
|
||
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004540 |
|
||
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003949 |
|
||
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004844 |
|
||
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003949 |
|
||
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005235 |
|
||
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014319 |
|
||
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006297 |
|
||
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003934 |
|
||
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004310 |
|
||
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005356 |
|
||
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.004537 |
|
||
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005916 |
|
||
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.014106 |
|
||
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004325 |
|
||
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007111 |
|
||
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003746 |
|
||
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.011362 |
|
||
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004033 |
|
||
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005946 |
|
||
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008806 |
|
||
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004393 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004793 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014106 |
|
||
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007111 |
|
||
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.011362 |
|
||
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005946 |
|
||
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008806 |
|
||
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003973 |
|
||
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011346 |
|
||
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003757 |
|
||
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011346 |
|
||
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003757 |
|
||
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003973 |
|
||
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003934 |
|
||
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004310 |
|
||
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005356 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004793 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014106 |
|
||
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007111 |
|
||
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.011362 |
|
||
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005946 |
|
||
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008806 |
|
||
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.004537 |
|
||
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005916 |
|
||
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.014106 |
|
||
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004325 |
|
||
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007111 |
|
||
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003746 |
|
||
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.011362 |
|
||
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004033 |
|
||
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005946 |
|
||
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008806 |
|
||
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004393 |
|
||
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003973 |
|
||
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9397
|
||
|
||
|
||
Printed all single excitations greater than 0.199185
|
||
|
||
|
||
Printed all double excitations greater than 0.003607
|
||
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= 0.518799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489855 13.329632
|
||
2 0.509536 13.865176
|
||
3 0.518799 14.117235
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.286257570755311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 0.5027 %
|
||
|
||
||T1||/||T2|| : 10.8570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.665946 |
|
||
| 3 3 | 1 1 | 110 | | 0.665946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2038 % / 0.9247 %
|
||
|
||
||T1||/||T2|| : 9.3602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | -0.692017 |
|
||
| 3 3 | 1 1 | 110 | | 0.692017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 0.6197 %
|
||
|
||
||T1||/||T2|| : 11.0433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 1 | 88 | | 0.662553 |
|
||
| 3 3 | 2 1 | 111 | | 0.662553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.004080 |
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004540 |
|
||
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005335 |
|
||
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004272 |
|
||
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004793 |
|
||
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008375 |
|
||
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004407 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.004753 |
|
||
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003723 |
|
||
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.008094 |
|
||
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003612 |
|
||
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003851 |
|
||
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004528 |
|
||
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.005515 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004573 |
|
||
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005402 |
|
||
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003772 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003833 |
|
||
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005599 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004135 |
|
||
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005824 |
|
||
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.004442 |
|
||
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004970 |
|
||
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003775 |
|
||
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.004080 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004540 |
|
||
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005335 |
|
||
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004272 |
|
||
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004793 |
|
||
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008375 |
|
||
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004407 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.004753 |
|
||
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003723 |
|
||
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.008094 |
|
||
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003612 |
|
||
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003851 |
|
||
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004528 |
|
||
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.005515 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004573 |
|
||
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005402 |
|
||
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003772 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003833 |
|
||
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005599 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.004135 |
|
||
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005824 |
|
||
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.004442 |
|
||
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004970 |
|
||
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003775 |
|
||
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014319 |
|
||
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006297 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.009571 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006893 |
|
||
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009466 |
|
||
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004844 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006893 |
|
||
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009466 |
|
||
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008272 |
|
||
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003648 |
|
||
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004540 |
|
||
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005235 |
|
||
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008272 |
|
||
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003648 |
|
||
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004540 |
|
||
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003949 |
|
||
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004844 |
|
||
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003949 |
|
||
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005235 |
|
||
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014319 |
|
||
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006297 |
|
||
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003934 |
|
||
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004310 |
|
||
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005356 |
|
||
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.004537 |
|
||
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005916 |
|
||
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.014106 |
|
||
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004325 |
|
||
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007111 |
|
||
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003746 |
|
||
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.011362 |
|
||
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004033 |
|
||
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005946 |
|
||
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008806 |
|
||
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004393 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004793 |
|
||
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014106 |
|
||
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007111 |
|
||
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.011362 |
|
||
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005946 |
|
||
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008806 |
|
||
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003973 |
|
||
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011346 |
|
||
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003757 |
|
||
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011346 |
|
||
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003757 |
|
||
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003973 |
|
||
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003934 |
|
||
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004310 |
|
||
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005356 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004793 |
|
||
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014106 |
|
||
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007111 |
|
||
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.011362 |
|
||
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005946 |
|
||
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008806 |
|
||
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.004537 |
|
||
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005916 |
|
||
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.014106 |
|
||
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004325 |
|
||
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007111 |
|
||
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003746 |
|
||
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.011362 |
|
||
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004033 |
|
||
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005946 |
|
||
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008806 |
|
||
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004393 |
|
||
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003973 |
|
||
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9397
|
||
|
||
|
||
Printed all single excitations greater than 0.199185
|
||
|
||
|
||
Printed all double excitations greater than 0.003607
|
||
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= 0.509536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489853 13.329580
|
||
2 0.509533 13.865109
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.295523030430843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 0.5027 %
|
||
|
||
||T1||/||T2|| : 10.8570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.665946 |
|
||
| 3 3 | 1 1 | 110 | | 0.665946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2038 % / 0.9247 %
|
||
|
||
||T1||/||T2|| : 9.3602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | -0.692017 |
|
||
| 3 3 | 1 1 | 110 | | 0.692017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021246
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489872 13.330095
|
||
|
||
Converged root to diff. -0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.315184452131575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3379 % / 0.5021 %
|
||
|
||
||T1||/||T2|| : 10.8652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 87 | | 0.665952 |
|
||
| 3 3 | 1 1 | 110 | | 0.665952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018330
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
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= 0.506402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3762575986 10.2384900780
|
||
2 0.4501459128 12.2490933831
|
||
3 0.5044924953 13.7279391198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.428798828651622
|
||
@@ 2 2 -459.354910514495941
|
||
@@ 2 3 -459.300563932000841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5120 %
|
||
|
||
Double Excitation Contribution : 4.4880 %
|
||
|
||
||T1||/||T2|| : 4.6132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.955858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.093210 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195461
|
||
|
||
Printed all double excitations greater than 0.042370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8165 %
|
||
|
||
Double Excitation Contribution : 4.1835 %
|
||
|
||
||T1||/||T2|| : 4.7857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.828870 |
|
||
| 1 2 | 3 1 | 49 | | -0.434724 |
|
||
| 1 2 | 5 1 | 51 | | -0.211151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.049359 |
|
||
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053672 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.064246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4629 %
|
||
|
||
Double Excitation Contribution : 4.5371 %
|
||
|
||
||T1||/||T2|| : 4.5870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.487788 |
|
||
| 1 2 | 3 1 | 49 | | 0.802049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.043221 |
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067176 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042601
|
||
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= 0.504492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376258 10.238509
|
||
2 0.450147 12.249131
|
||
3 0.504494 13.727970
|
||
|
||
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 -459.300562787624699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5120 %
|
||
|
||
Double Excitation Contribution : 4.4880 %
|
||
|
||
||T1||/||T2|| : 4.6132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.955858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.093210 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195461
|
||
|
||
Printed all double excitations greater than 0.042370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8165 %
|
||
|
||
Double Excitation Contribution : 4.1835 %
|
||
|
||
||T1||/||T2|| : 4.7857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.828873 |
|
||
| 1 2 | 3 1 | 49 | | -0.434720 |
|
||
| 1 2 | 5 1 | 51 | | -0.211149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.049360 |
|
||
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053672 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.064246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4629 %
|
||
|
||
Double Excitation Contribution : 4.5371 %
|
||
|
||
||T1||/||T2|| : 4.5870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.487781 |
|
||
| 1 2 | 3 1 | 49 | | 0.802053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.043221 |
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067176 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042601
|
||
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= 0.450147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376315 10.240055
|
||
2 0.450209 12.250799
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.354847852218484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5313 %
|
||
|
||
Double Excitation Contribution : 4.4687 %
|
||
|
||
||T1||/||T2|| : 4.6236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.955961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092892 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195480
|
||
|
||
Printed all double excitations greater than 0.042278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8285 %
|
||
|
||
Double Excitation Contribution : 4.1715 %
|
||
|
||
||T1||/||T2|| : 4.7929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.828955 |
|
||
| 1 2 | 3 1 | 49 | | -0.434720 |
|
||
| 1 2 | 5 1 | 51 | | -0.211115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.049162 |
|
||
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053522 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.064070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195784
|
||
|
||
Printed all double excitations greater than 0.040849
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376389 10.242074
|
||
|
||
Converged root to diff. -0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.428667134505076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5552 %
|
||
|
||
Double Excitation Contribution : 4.4448 %
|
||
|
||
||T1||/||T2|| : 4.6366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.956085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092503 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195505
|
||
|
||
Printed all double excitations greater than 0.042165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
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= 0.493203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3666121489 9.9760240391
|
||
2 0.4180444945 11.3755693576
|
||
3 0.4916783120 13.3792474551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.438444278393945
|
||
@@ 2 2 -459.387011932738289
|
||
@@ 2 3 -459.313378115286469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 0.9816 %
|
||
|
||
||T1||/||T2|| : 8.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.952180 |
|
||
| 1 2 | 3 1 | 49 | | -0.244222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037135 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025379 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.7873 %
|
||
|
||
||T1||/||T2|| : 10.0966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.702996 |
|
||
| 1 2 | 3 1 | 49 | | -0.579607 |
|
||
| 1 2 | 5 1 | 51 | | -0.312417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.024733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199026
|
||
|
||
|
||
Printed all double excitations greater than 0.019712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.0105 %
|
||
|
||
||T1||/||T2|| : 8.7873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.670497 |
|
||
| 1 2 | 3 1 | 49 | | 0.683421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.023470 |
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027146 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022614
|
||
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= 0.491678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366611 9.975993
|
||
2 0.418044 11.375569
|
||
3 0.491677 13.379225
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.313378955221935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 0.9816 %
|
||
|
||
||T1||/||T2|| : 8.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.952181 |
|
||
| 1 2 | 3 1 | 49 | | -0.244217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037135 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025379 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.7873 %
|
||
|
||
||T1||/||T2|| : 10.0966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.702999 |
|
||
| 1 2 | 3 1 | 49 | | -0.579606 |
|
||
| 1 2 | 5 1 | 51 | | -0.312415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.024733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199026
|
||
|
||
|
||
Printed all double excitations greater than 0.019712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.0105 %
|
||
|
||
||T1||/||T2|| : 8.7873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.670492 |
|
||
| 1 2 | 3 1 | 49 | | 0.683426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.023470 |
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027146 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022614
|
||
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= 0.418044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366675 9.977746
|
||
2 0.418108 11.377295
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.386948510478078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 8.8464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.952233 |
|
||
| 1 2 | 3 1 | 49 | | -0.244178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036976 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025222 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.7848 %
|
||
|
||
||T1||/||T2|| : 10.1141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.703047 |
|
||
| 1 2 | 3 1 | 49 | | -0.579599 |
|
||
| 1 2 | 5 1 | 51 | | -0.312380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.024652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019678
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366720 9.978965
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.438336184342859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2839 % / 0.9726 %
|
||
|
||
||T1||/||T2|| : 8.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 47 | | 0.952261 |
|
||
| 1 2 | 3 1 | 49 | | -0.244169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036853 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025091 |
|
||
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
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= 0.506402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3762575986 10.2384900780
|
||
2 0.4501459128 12.2490933831
|
||
3 0.5044924953 13.7279391198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.428798828651622
|
||
@@ 3 2 -459.354910514495884
|
||
@@ 3 3 -459.300563932001126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5120 %
|
||
|
||
Double Excitation Contribution : 4.4880 %
|
||
|
||
||T1||/||T2|| : 4.6132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.955858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069248 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.093210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195461
|
||
|
||
Printed all double excitations greater than 0.042370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8165 %
|
||
|
||
Double Excitation Contribution : 4.1835 %
|
||
|
||
||T1||/||T2|| : 4.7857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.828870 |
|
||
| 1 3 | 3 1 | 60 | | -0.434724 |
|
||
| 1 3 | 5 1 | 62 | | -0.211151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053672 |
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.049359 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.064246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4629 %
|
||
|
||
Double Excitation Contribution : 4.5371 %
|
||
|
||
||T1||/||T2|| : 4.5870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.487788 |
|
||
| 1 3 | 3 1 | 60 | | 0.802049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.043221 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051218 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042601
|
||
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= 0.504492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376258 10.238509
|
||
2 0.450147 12.249131
|
||
3 0.504494 13.727970
|
||
|
||
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 -459.300562787624528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5120 %
|
||
|
||
Double Excitation Contribution : 4.4880 %
|
||
|
||
||T1||/||T2|| : 4.6132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.955858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069248 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.093210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195461
|
||
|
||
Printed all double excitations greater than 0.042370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8165 %
|
||
|
||
Double Excitation Contribution : 4.1835 %
|
||
|
||
||T1||/||T2|| : 4.7857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.828873 |
|
||
| 1 3 | 3 1 | 60 | | -0.434720 |
|
||
| 1 3 | 5 1 | 62 | | -0.211149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053672 |
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.049360 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.064246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4629 %
|
||
|
||
Double Excitation Contribution : 4.5371 %
|
||
|
||
||T1||/||T2|| : 4.5870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.487781 |
|
||
| 1 3 | 3 1 | 60 | | 0.802053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.043221 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051217 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042601
|
||
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= 0.450147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376315 10.240055
|
||
2 0.450209 12.250799
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.354847852218313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5313 %
|
||
|
||
Double Excitation Contribution : 4.4687 %
|
||
|
||
||T1||/||T2|| : 4.6236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.955961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068924 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195480
|
||
|
||
Printed all double excitations greater than 0.042278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8285 %
|
||
|
||
Double Excitation Contribution : 4.1715 %
|
||
|
||
||T1||/||T2|| : 4.7929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.828955 |
|
||
| 1 3 | 3 1 | 60 | | -0.434720 |
|
||
| 1 3 | 5 1 | 62 | | -0.211115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053522 |
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.049162 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.064070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195784
|
||
|
||
Printed all double excitations greater than 0.040849
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376389 10.242074
|
||
|
||
Converged root to diff. -0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.428667134505019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5552 %
|
||
|
||
Double Excitation Contribution : 4.4448 %
|
||
|
||
||T1||/||T2|| : 4.6366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.956085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068525 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195505
|
||
|
||
Printed all double excitations greater than 0.042165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
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= 0.493203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3666121489 9.9760240391
|
||
2 0.4180444945 11.3755693576
|
||
3 0.4916783120 13.3792474551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.438444278393945
|
||
@@ 3 2 -459.387011932738062
|
||
@@ 3 3 -459.313378115286184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 0.9816 %
|
||
|
||
||T1||/||T2|| : 8.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.952180 |
|
||
| 1 3 | 3 1 | 60 | | -0.244222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034785 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037135 |
|
||
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.7873 %
|
||
|
||
||T1||/||T2|| : 10.0966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.702996 |
|
||
| 1 3 | 3 1 | 60 | | -0.579607 |
|
||
| 1 3 | 5 1 | 62 | | -0.312417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.024733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199026
|
||
|
||
|
||
Printed all double excitations greater than 0.019712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.0105 %
|
||
|
||
||T1||/||T2|| : 8.7873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.670497 |
|
||
| 1 3 | 3 1 | 60 | | 0.683421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027146 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031092 |
|
||
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.023470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022614
|
||
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= 0.491678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366611 9.975993
|
||
2 0.418044 11.375569
|
||
3 0.491677 13.379225
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.313378955221765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 0.9816 %
|
||
|
||
||T1||/||T2|| : 8.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.952181 |
|
||
| 1 3 | 3 1 | 60 | | -0.244217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034785 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037135 |
|
||
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.7873 %
|
||
|
||
||T1||/||T2|| : 10.0966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.702999 |
|
||
| 1 3 | 3 1 | 60 | | -0.579606 |
|
||
| 1 3 | 5 1 | 62 | | -0.312415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.024733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199026
|
||
|
||
|
||
Printed all double excitations greater than 0.019712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.0105 %
|
||
|
||
||T1||/||T2|| : 8.7873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.670492 |
|
||
| 1 3 | 3 1 | 60 | | 0.683426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027146 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031091 |
|
||
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.023470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022614
|
||
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= 0.418044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366675 9.977746
|
||
2 0.418108 11.377295
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.386948510478021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 8.8464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.952233 |
|
||
| 1 3 | 3 1 | 60 | | -0.244178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034599 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036976 |
|
||
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.7848 %
|
||
|
||
||T1||/||T2|| : 10.1141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.703047 |
|
||
| 1 3 | 3 1 | 60 | | -0.579599 |
|
||
| 1 3 | 5 1 | 62 | | -0.312380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.024652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019678
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366720 9.978965
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.438336184342859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2839 % / 0.9726 %
|
||
|
||
||T1||/||T2|| : 8.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 58 | | 0.952261 |
|
||
| 1 3 | 3 1 | 60 | | -0.244169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034451 |
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036853 |
|
||
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 19044
|
||
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= 0.576407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5200639974 14.1516612473
|
||
2 0.5237281639 14.2513682896
|
||
3 0.5755891043 15.6625762628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.284992429862427
|
||
@@ 4 2 -459.281328263364742
|
||
@@ 4 3 -459.229467323020970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4631 %
|
||
|
||
Double Excitation Contribution : 4.5369 %
|
||
|
||
||T1||/||T2|| : 4.5871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.685990 |
|
||
| 3 2 | 1 1 | 23 | | 0.685990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056139 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063416 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056139 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6397 %
|
||
|
||
Double Excitation Contribution : 4.3603 %
|
||
|
||
||T1||/||T2|| : 4.6834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.684786 |
|
||
| 3 2 | 1 1 | 23 | | -0.684786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053368 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053368 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053368 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195591
|
||
|
||
Printed all double excitations greater than 0.041763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9498 %
|
||
|
||
Double Excitation Contribution : 4.0502 %
|
||
|
||
||T1||/||T2|| : 4.8673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.685442 |
|
||
| 3 2 | 2 1 | 24 | | -0.685436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009135 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010479 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009135 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010479 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010974 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029944 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016536 |
|
||
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008494 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.015234 |
|
||
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012906 |
|
||
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016150 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027050 |
|
||
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012407 |
|
||
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008228 |
|
||
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.012321 |
|
||
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018045 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029944 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015234 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027050 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.012321 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018045 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029945 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027050 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015234 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.012321 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018045 |
|
||
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012907 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010974 |
|
||
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016150 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029945 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027050 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016536 |
|
||
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012407 |
|
||
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008228 |
|
||
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008494 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.015234 |
|
||
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.012321 |
|
||
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018045 |
|
||
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.008278 |
|
||
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013929 |
|
||
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015703 |
|
||
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.008279 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013929 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.008278 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013929 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015703 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008427 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015703 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008427 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009417 |
|
||
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009417 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008427 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008427 |
|
||
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.008278 |
|
||
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013929 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009417 |
|
||
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015703 |
|
||
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009417 |
|
||
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018758 |
|
||
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011308 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.014654 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011996 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016395 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010053 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009687 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.011905 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020350 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012155 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009761 |
|
||
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018929 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009262 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008565 |
|
||
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018757 |
|
||
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011308 |
|
||
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020262 |
|
||
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009145 |
|
||
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010592 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020262 |
|
||
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008291 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012207 |
|
||
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009145 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010592 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018929 |
|
||
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020262 |
|
||
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009145 |
|
||
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010592 |
|
||
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010226 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018757 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015949 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009206 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011308 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032878 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016693 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014468 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018929 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011176 |
|
||
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008576 |
|
||
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008372 |
|
||
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018929 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014051 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012207 |
|
||
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009145 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010592 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014051 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018758 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015949 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009206 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011308 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016395 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010053 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018929 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020350 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012156 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009761 |
|
||
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018929 |
|
||
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010226 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.014655 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020262 |
|
||
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.008291 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032878 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016694 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014468 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018929 |
|
||
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011997 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009687 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.011905 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011176 |
|
||
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008576 |
|
||
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008372 |
|
||
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018929 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009263 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195908
|
||
|
||
Printed all double excitations greater than 0.008050
|
||
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= 0.575589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520065 14.151678
|
||
2 0.523729 14.251381
|
||
3 0.575590 15.662594
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.229466672428202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4631 %
|
||
|
||
Double Excitation Contribution : 4.5369 %
|
||
|
||
||T1||/||T2|| : 4.5871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.685990 |
|
||
| 3 2 | 1 1 | 23 | | 0.685990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056139 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063416 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056139 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6397 %
|
||
|
||
Double Excitation Contribution : 4.3603 %
|
||
|
||
||T1||/||T2|| : 4.6834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.684786 |
|
||
| 3 2 | 1 1 | 23 | | -0.684786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053368 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053368 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053368 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195591
|
||
|
||
Printed all double excitations greater than 0.041763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9498 %
|
||
|
||
Double Excitation Contribution : 4.0502 %
|
||
|
||
||T1||/||T2|| : 4.8673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.685442 |
|
||
| 3 2 | 2 1 | 24 | | -0.685436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009135 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010479 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009135 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010479 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010974 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029944 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016536 |
|
||
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008494 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.015234 |
|
||
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012906 |
|
||
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016150 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027050 |
|
||
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012407 |
|
||
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008228 |
|
||
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.012321 |
|
||
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018045 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029944 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015234 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027050 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.012321 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018045 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029945 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027050 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015234 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.012321 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018045 |
|
||
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012907 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010974 |
|
||
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016150 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029945 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027050 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016536 |
|
||
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012407 |
|
||
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008228 |
|
||
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008494 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.015234 |
|
||
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.012321 |
|
||
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018045 |
|
||
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.008278 |
|
||
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013929 |
|
||
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015703 |
|
||
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.008279 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013929 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.008278 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013929 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015703 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008427 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015703 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008427 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009417 |
|
||
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009417 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008427 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008427 |
|
||
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.008278 |
|
||
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013929 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009417 |
|
||
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015703 |
|
||
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009417 |
|
||
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018758 |
|
||
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011308 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.014654 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011996 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016395 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010053 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009687 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.011905 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020350 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012155 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009761 |
|
||
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018929 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009262 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008565 |
|
||
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018757 |
|
||
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011308 |
|
||
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020262 |
|
||
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009145 |
|
||
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010592 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020262 |
|
||
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008291 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012207 |
|
||
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009145 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010592 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018929 |
|
||
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020262 |
|
||
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009145 |
|
||
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010592 |
|
||
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010226 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018757 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015949 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009206 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011308 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032878 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016693 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014468 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018929 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011176 |
|
||
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008576 |
|
||
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008372 |
|
||
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018929 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014051 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012207 |
|
||
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009145 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010592 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014051 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018758 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015949 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009206 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011308 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016395 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010053 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018929 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020350 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012156 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009761 |
|
||
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018929 |
|
||
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010226 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.014655 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020262 |
|
||
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.008291 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032878 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016694 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014468 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018929 |
|
||
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011997 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009687 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.011905 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011176 |
|
||
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008576 |
|
||
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008372 |
|
||
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018929 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009263 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195908
|
||
|
||
Printed all double excitations greater than 0.008050
|
||
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= 0.523729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520124 14.153301
|
||
2 0.523779 14.252764
|
||
|
||
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.281276985045849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4780 %
|
||
|
||
Double Excitation Contribution : 4.5220 %
|
||
|
||
||T1||/||T2|| : 4.5950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.686046 |
|
||
| 3 2 | 1 1 | 23 | | 0.686046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055979 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063290 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055979 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195426
|
||
|
||
Printed all double excitations greater than 0.042530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6543 %
|
||
|
||
Double Excitation Contribution : 4.3457 %
|
||
|
||
||T1||/||T2|| : 4.6916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.684840 |
|
||
| 3 2 | 1 1 | 23 | | -0.684840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053210 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053210 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053210 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041693
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520127 14.153373
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.284929534827484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4780 %
|
||
|
||
Double Excitation Contribution : 4.5220 %
|
||
|
||
||T1||/||T2|| : 4.5950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.686046 |
|
||
| 3 2 | 1 1 | 23 | | 0.686046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055979 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063290 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055979 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195426
|
||
|
||
Printed all double excitations greater than 0.042530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 38020
|
||
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= 0.550796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5095078408 13.8644136150
|
||
2 0.5247457577 14.2790584250
|
||
3 0.5506581791 14.9841712810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.295548586434563
|
||
@@ 4 2 -459.280310669582775
|
||
@@ 4 3 -459.254398248128439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 0.9266 %
|
||
|
||
||T1||/||T2|| : 9.3505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.692007 |
|
||
| 3 2 | 1 1 | 23 | | 0.692007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025484 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198866
|
||
|
||
|
||
Printed all double excitations greater than 0.021268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 1.1208 %
|
||
|
||
||T1||/||T2|| : 8.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.696771 |
|
||
| 3 2 | 1 1 | 23 | | -0.696771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030823 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.7311 %
|
||
|
||
||T1||/||T2|| : 10.6412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.690154 |
|
||
| 3 2 | 2 1 | 24 | | 0.690154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003901 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003901 |
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004982 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005382 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004982 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005382 |
|
||
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004229 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005252 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007364 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004294 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005138 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006129 |
|
||
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003962 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004296 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015023 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007691 |
|
||
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004223 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004862 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012711 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006131 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008541 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004296 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015023 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004862 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012711 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007691 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006131 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008541 |
|
||
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004229 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005252 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007364 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006129 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004294 |
|
||
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003962 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005138 |
|
||
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004223 |
|
||
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005800 |
|
||
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005359 |
|
||
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004822 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007595 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004713 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004822 |
|
||
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004845 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006032 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007595 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.008043 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004368 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006818 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.008043 |
|
||
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005531 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004368 |
|
||
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004522 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004880 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003926 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003926 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004880 |
|
||
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005359 |
|
||
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005800 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007087 |
|
||
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006264 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.003990 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008283 |
|
||
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004898 |
|
||
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003902 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005067 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004899 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006046 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007636 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003783 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004108 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006186 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005010 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004883 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004437 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005731 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004115 |
|
||
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003874 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004246 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010475 |
|
||
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004261 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006061 |
|
||
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004651 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005508 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009634 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003857 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005886 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009756 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.008069 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004646 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005741 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016527 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005807 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006900 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006174 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005513 |
|
||
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003815 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005124 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006061 |
|
||
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004651 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005508 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005124 |
|
||
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004115 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005886 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009756 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.008069 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004646 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005741 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005731 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008283 |
|
||
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003902 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005067 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009634 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004898 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007636 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003874 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006186 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005010 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003857 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007087 |
|
||
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006264 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004246 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010475 |
|
||
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004261 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016527 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005807 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006900 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006174 |
|
||
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.003990 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004899 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006046 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005513 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003783 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004108 |
|
||
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003815 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004883 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.003742
|
||
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= 0.550658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509508 13.864413
|
||
2 0.524746 14.279057
|
||
3 0.550658 14.984172
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.254398222312034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 0.9266 %
|
||
|
||
||T1||/||T2|| : 9.3505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.692007 |
|
||
| 3 2 | 1 1 | 23 | | 0.692007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025484 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198866
|
||
|
||
|
||
Printed all double excitations greater than 0.021268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 1.1208 %
|
||
|
||
||T1||/||T2|| : 8.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.696771 |
|
||
| 3 2 | 1 1 | 23 | | -0.696771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030823 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.7311 %
|
||
|
||
||T1||/||T2|| : 10.6412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.690154 |
|
||
| 3 2 | 2 1 | 24 | | 0.690154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003901 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003901 |
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004982 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005382 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004982 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005382 |
|
||
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004229 |
|
||
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005252 |
|
||
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007364 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004294 |
|
||
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005138 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006129 |
|
||
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003962 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004296 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015023 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007691 |
|
||
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004223 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004862 |
|
||
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012711 |
|
||
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006131 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008541 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004296 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015023 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004862 |
|
||
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012711 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007691 |
|
||
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006131 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008541 |
|
||
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004229 |
|
||
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005252 |
|
||
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007364 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006129 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004294 |
|
||
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003962 |
|
||
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005138 |
|
||
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004223 |
|
||
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005800 |
|
||
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005359 |
|
||
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004822 |
|
||
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007595 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004713 |
|
||
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004822 |
|
||
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004845 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006032 |
|
||
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007595 |
|
||
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.008043 |
|
||
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004368 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006818 |
|
||
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.008043 |
|
||
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005531 |
|
||
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004368 |
|
||
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004522 |
|
||
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004880 |
|
||
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003926 |
|
||
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003926 |
|
||
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004880 |
|
||
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005359 |
|
||
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005800 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007087 |
|
||
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006264 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.003990 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008283 |
|
||
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004898 |
|
||
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003902 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005067 |
|
||
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004899 |
|
||
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006046 |
|
||
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007636 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003783 |
|
||
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004108 |
|
||
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006186 |
|
||
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005010 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004883 |
|
||
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004437 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005731 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004115 |
|
||
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003874 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004246 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010475 |
|
||
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004261 |
|
||
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006061 |
|
||
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004651 |
|
||
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005508 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009634 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003857 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005886 |
|
||
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009756 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.008069 |
|
||
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004646 |
|
||
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005741 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016527 |
|
||
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005807 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006900 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006174 |
|
||
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005513 |
|
||
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003815 |
|
||
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005124 |
|
||
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006061 |
|
||
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004651 |
|
||
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005508 |
|
||
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005124 |
|
||
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004115 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005886 |
|
||
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009756 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.008069 |
|
||
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004646 |
|
||
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005741 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005731 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008283 |
|
||
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003902 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005067 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009634 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004898 |
|
||
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007636 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003874 |
|
||
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006186 |
|
||
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005010 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003857 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007087 |
|
||
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006264 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004246 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010475 |
|
||
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004261 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016527 |
|
||
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005807 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006900 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006174 |
|
||
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.003990 |
|
||
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004899 |
|
||
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006046 |
|
||
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005513 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003783 |
|
||
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004108 |
|
||
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003815 |
|
||
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004883 |
|
||
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.003742
|
||
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= 0.524746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509531 13.865044
|
||
2 0.524772 14.279774
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.280284359162863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2039 % / 0.9251 %
|
||
|
||
||T1||/||T2|| : 9.3580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.692015 |
|
||
| 3 2 | 1 1 | 23 | | 0.692015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025448 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2246 % / 1.1190 %
|
||
|
||
||T1||/||T2|| : 8.5691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.696780 |
|
||
| 3 2 | 1 1 | 23 | | -0.696780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030788 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023182
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509527 13.864933
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.295529510133974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2039 % / 0.9251 %
|
||
|
||
||T1||/||T2|| : 9.3580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.692015 |
|
||
| 3 2 | 1 1 | 23 | | 0.692015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025448 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
Total MP2 energy: -459.7778034238
|
||
Total CC2 energy: -459.7783386854
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5250005 | 14.28599 | 115224.288 | 97.69 |
|
||
| ^1A1 | 2 | 0.5673566 | 15.43856 | 124520.384 | 97.00 |
|
||
| ^1A1 | 3 | 0.5737046 | 15.61130 | 125913.601 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4915907 | 13.37686 | 107891.689 | 99.43 |
|
||
| ^3A1 | 2 | 0.5129406 | 13.95782 | 112577.451 | 99.25 |
|
||
| ^3A1 | 3 | 0.5219248 | 14.20230 | 114549.252 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3793183 | 10.32178 | 83250.735 | 96.99 |
|
||
| ^1B1 | 2 | 0.4549071 | 12.37865 | 99840.574 | 97.40 |
|
||
| ^1B1 | 3 | 0.5095926 | 13.86672 | 111842.657 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3692866 | 10.04880 | 81049.044 | 99.12 |
|
||
| ^3B1 | 2 | 0.4211410 | 11.45983 | 92429.763 | 99.37 |
|
||
| ^3B1 | 3 | 0.4954671 | 13.48235 | 108742.463 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3793183 | 10.32178 | 83250.735 | 96.99 |
|
||
| ^1B2 | 2 | 0.4549071 | 12.37865 | 99840.574 | 97.40 |
|
||
| ^1B2 | 3 | 0.5095926 | 13.86672 | 111842.657 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3692866 | 10.04880 | 81049.044 | 99.12 |
|
||
| ^3B2 | 2 | 0.4211410 | 11.45983 | 92429.763 | 99.37 |
|
||
| ^3B2 | 3 | 0.4954671 | 13.48235 | 108742.463 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5250007 | 14.28599 | 115224.325 | 97.19 |
|
||
| ^1A2 | 2 | 0.5286093 | 14.38419 | 116016.320 | 97.33 |
|
||
| ^1A2 | 3 | 0.5824543 | 15.84939 | 127833.949 | 97.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5129409 | 13.95783 | 112577.514 | 99.25 |
|
||
| ^3A2 | 2 | 0.5298048 | 14.41672 | 116278.718 | 99.14 |
|
||
| ^3A2 | 3 | 0.5545380 | 15.08975 | 121707.011 | 99.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.2533381958
|
||
2 ^1A1 -459.2109820667
|
||
3 ^1A1 -459.2046340998
|
||
1 ^3A1 -459.2867479771
|
||
2 ^3A1 -459.2653980739
|
||
3 ^3A1 -459.2564138846
|
||
1 ^1B1 -459.3990204219
|
||
2 ^1B1 -459.3234315556
|
||
3 ^1B1 -459.2687460391
|
||
1 ^3B1 -459.4090520643
|
||
2 ^3B1 -459.3571976942
|
||
3 ^3B1 -459.2828715647
|
||
1 ^1B2 -459.3990204219
|
||
2 ^1B2 -459.3234315556
|
||
3 ^1B2 -459.2687460391
|
||
1 ^3B2 -459.4090520643
|
||
2 ^3B2 -459.3571976942
|
||
3 ^3B2 -459.2828715647
|
||
1 ^1A2 -459.2533380269
|
||
2 ^1A2 -459.2497294311
|
||
3 ^1A2 -459.1958843494
|
||
1 ^3A2 -459.2653977857
|
||
2 ^3A2 -459.2485338575
|
||
3 ^3A2 -459.2238007336
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
Total RSTAR energy: -459.7783386854
|
||
Total CCSD energy: -459.7960842284
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5219229 | 14.20224 | 114548.824 | 96.78 |
|
||
| ^1A1 | 2 | 0.5638279 | 15.34254 | 123745.924 | 95.03 |
|
||
| ^1A1 | 3 | 0.5685796 | 15.47184 | 124788.794 | 94.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4904239 | 13.34511 | 107635.612 | 99.28 |
|
||
| ^3A1 | 2 | 0.5109091 | 13.90254 | 112131.578 | 99.05 |
|
||
| ^3A1 | 3 | 0.5190086 | 14.12294 | 113909.212 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3783988 | 10.29675 | 83048.931 | 96.28 |
|
||
| ^1B1 | 2 | 0.4517636 | 12.29311 | 99150.643 | 96.38 |
|
||
| ^1B1 | 3 | 0.5064025 | 13.77991 | 111142.496 | 96.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3681843 | 10.01880 | 80807.114 | 98.96 |
|
||
| ^3B1 | 2 | 0.4187055 | 11.39356 | 91895.236 | 99.16 |
|
||
| ^3B1 | 3 | 0.4932028 | 13.42073 | 108245.509 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3783988 | 10.29675 | 83048.931 | 96.28 |
|
||
| ^1B2 | 2 | 0.4517636 | 12.29311 | 99150.643 | 96.38 |
|
||
| ^1B2 | 3 | 0.5064025 | 13.77991 | 111142.496 | 96.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3681843 | 10.01880 | 80807.114 | 98.96 |
|
||
| ^3B2 | 2 | 0.4187055 | 11.39356 | 91895.236 | 99.16 |
|
||
| ^3B2 | 3 | 0.4932028 | 13.42073 | 108245.509 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5219226 | 14.20224 | 114548.768 | 96.14 |
|
||
| ^1A2 | 2 | 0.5255733 | 14.30158 | 115350.011 | 96.34 |
|
||
| ^1A2 | 3 | 0.5764065 | 15.68482 | 126506.608 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5109097 | 13.90256 | 112131.725 | 99.05 |
|
||
| ^3A2 | 2 | 0.5262426 | 14.31979 | 115496.891 | 98.87 |
|
||
| ^3A2 | 3 | 0.5507963 | 14.98793 | 120885.822 | 99.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.2741613778
|
||
2 ^1A1 -459.2322563058
|
||
3 ^1A1 -459.2275046439
|
||
1 ^3A1 -459.3056602925
|
||
2 ^3A1 -459.2851751624
|
||
3 ^3A1 -459.2770756664
|
||
1 ^1B1 -459.4176854532
|
||
2 ^1B1 -459.3443206557
|
||
3 ^1B1 -459.2896817504
|
||
1 ^3B1 -459.4278999238
|
||
2 ^3B1 -459.3773787199
|
||
3 ^3B1 -459.3028813967
|
||
1 ^1B2 -459.4176854532
|
||
2 ^1B2 -459.3443206557
|
||
3 ^1B2 -459.2896817504
|
||
1 ^3B2 -459.4278999238
|
||
2 ^3B2 -459.3773787199
|
||
3 ^3B2 -459.3028813967
|
||
1 ^1A2 -459.2741616316
|
||
2 ^1A2 -459.2705109011
|
||
3 ^1A2 -459.2196777067
|
||
1 ^3A2 -459.2851744918
|
||
2 ^3A2 -459.2698416672
|
||
3 ^3A2 -459.2452878892
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
Total RSTAR energy: -459.7960842284
|
||
Total CC3 energy: -459.8050564273
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5201297 | 14.15345 | 114155.281 | 96.26 |
|
||
| ^1A1 | 2 | 0.5608534 | 15.26160 | 123093.092 | 93.70 |
|
||
| ^1A1 | 3 | 0.5650065 | 15.37461 | 124004.583 | 93.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4898720 | 13.33009 | 107514.470 | 99.16 |
|
||
| ^3A1 | 2 | 0.5095334 | 13.86511 | 111829.653 | 98.87 |
|
||
| ^3A1 | 3 | 0.5187989 | 14.11724 | 113863.187 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3763893 | 10.24207 | 82607.901 | 95.56 |
|
||
| ^1B1 | 2 | 0.4502086 | 12.25080 | 98809.360 | 95.83 |
|
||
| ^1B1 | 3 | 0.5044936 | 13.72797 | 110723.555 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3667202 | 9.97897 | 80485.789 | 98.74 |
|
||
| ^3B1 | 2 | 0.4181079 | 11.37730 | 91764.080 | 99.03 |
|
||
| ^3B1 | 3 | 0.4916775 | 13.37922 | 107910.731 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3763893 | 10.24207 | 82607.901 | 95.56 |
|
||
| ^1B2 | 2 | 0.4502086 | 12.25080 | 98809.360 | 95.83 |
|
||
| ^1B2 | 3 | 0.5044936 | 13.72797 | 110723.555 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3667202 | 9.97897 | 80485.789 | 98.74 |
|
||
| ^3B2 | 2 | 0.4181079 | 11.37730 | 91764.080 | 99.03 |
|
||
| ^3B2 | 3 | 0.4916775 | 13.37922 | 107910.731 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5201269 | 14.15337 | 114154.657 | 95.48 |
|
||
| ^1A2 | 2 | 0.5237794 | 14.25276 | 114956.299 | 95.65 |
|
||
| ^1A2 | 3 | 0.5755898 | 15.66259 | 126327.348 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5095269 | 13.86493 | 111828.231 | 98.87 |
|
||
| ^3A2 | 2 | 0.5247721 | 14.27977 | 115174.155 | 98.66 |
|
||
| ^3A2 | 3 | 0.5506582 | 14.98417 | 120855.505 | 99.12 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.2849266916
|
||
2 ^1A1 -459.2442030285
|
||
3 ^1A1 -459.2400499700
|
||
1 ^3A1 -459.3151844521
|
||
2 ^3A1 -459.2955230304
|
||
3 ^3A1 -459.2862575708
|
||
1 ^1B1 -459.4286671345
|
||
2 ^1B1 -459.3548478522
|
||
3 ^1B1 -459.3005627876
|
||
1 ^3B1 -459.4383361843
|
||
2 ^3B1 -459.3869485105
|
||
3 ^3B1 -459.3133789552
|
||
1 ^1B2 -459.4286671345
|
||
2 ^1B2 -459.3548478522
|
||
3 ^1B2 -459.3005627876
|
||
1 ^3B2 -459.4383361843
|
||
2 ^3B2 -459.3869485105
|
||
3 ^3B2 -459.3133789552
|
||
1 ^1A2 -459.2849295348
|
||
2 ^1A2 -459.2812769850
|
||
3 ^1A2 -459.2294666724
|
||
1 ^3A2 -459.2955295101
|
||
2 ^3A2 -459.2802843592
|
||
3 ^3A2 -459.2543982223
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9694.936 2441.858
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:44:38 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 41 minutes 40 seconds
|
||
Total wall time used in DALTON: 40 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:44:38 2020
|
||
Host name : nazare095.cluster
|