8141 lines
324 KiB
Plaintext
8141 lines
324 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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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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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,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
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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)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:21:58 2020
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Host name : nazare094.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/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
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Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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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
|
||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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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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||
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BASIS
|
||
cc-pVDZ
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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 3.200
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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|
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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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-pVDZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
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Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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||
17 : 0.00000000 0.00000000 0.08964252 Isotope 1
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||
1 : 0.00000000 0.00000000 -3.11035748 Isotope 1
|
||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
|
||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
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@ * 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
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.1103574821
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.693367
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.808974 0.000000 1.000000 0.000000
|
||
IC 2.808974 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 179915.89 MHz ( 6.001348 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.312500000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.58643468 -4.03231449 -13.45035333
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.05 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
|
||
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
|
||
-0.326678 -0.222224 -0.184797 -0.021341
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:21:58 2020
|
||
Host name : nazare094.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -459.976140134 9.66D-01 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003950
|
||
@ MULPOP H 0.04; Cl -0.04;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.027116756 2.00D-01 -5.10D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000251
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.030561760 5.73D-02 -3.45D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001094
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.030924575 1.29D-02 -3.63D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000862
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.030955559 2.86D-03 -3.10D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000881
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.030956926 6.15D-04 -1.37D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000888
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.030956968 4.75D-05 -4.20D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000889
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.030956969 8.46D-06 -2.82D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000889
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.030956969 8.45D-07 -7.73D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.030956968629 8.45D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86044525 -10.57659545 -8.04487195 -1.06512632 -0.53708097
|
||
0.03522221 0.54280980 0.72355131 0.81972929 0.98759889
|
||
1.06827382 1.97392606 3.14896654
|
||
|
||
2 B1 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
|
||
|
||
|
||
3 B2 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
|
||
|
||
|
||
4 A2 0.98759889
|
||
|
||
E(LUMO) : 0.03522221 au (symmetry 1)
|
||
- E(HOMO) : -0.46394418 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.49916639 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.018 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.030956968629
|
||
@ Nuclear repulsion: 5.312500000000
|
||
@ Electronic energy: -465.343456968629
|
||
|
||
@ Final gradient norm: 0.000000844610
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:21:58 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0000 -0.0002 -0.0002 0.1429 0.5683 0.5467 1.9944
|
||
2 H :s -0.0000 -0.0004 0.0003 -0.0486 -0.0823 0.6509 -2.3405
|
||
3 H :pz 0.0000 0.0000 -0.0002 0.0143 0.0345 -0.0106 0.0479
|
||
4 Cl :s 1.0000 0.0000 0.0000 -0.0009 0.0001 0.0071 0.0004
|
||
5 Cl :s 0.0001 -1.0012 0.0042 -0.0078 -0.0055 0.0379 -0.0020
|
||
6 Cl :s 0.0008 -0.0082 -0.0022 0.9546 -0.1973 -0.1535 0.0064
|
||
7 Cl :s 0.0002 -0.0017 0.0006 0.0139 -0.0505 -0.3544 0.2404
|
||
8 Cl :pz -0.0000 0.0046 1.0001 0.0018 0.0052 -0.0079 0.0082
|
||
9 Cl :pz 0.0000 0.0008 0.0001 -0.0225 -0.7276 0.5638 0.2449
|
||
10 Cl :pz -0.0000 -0.0009 -0.0011 0.0011 0.0251 0.3533 -0.2935
|
||
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
|
||
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
|
||
13 Cl :dzz -0.0003 0.0027 0.0002 0.0056 0.0346 0.0352 0.1746
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.1190 -0.2728 -0.0000 0.9959 0.2623 0.0330
|
||
2 H :s 0.1579 0.9793 0.0000 -0.5596 0.4604 -0.2482
|
||
3 H :pz -0.1030 0.1884 0.0000 -0.2665 1.1352 0.0748
|
||
4 Cl :s 0.1264 0.1342 0.0000 0.0524 0.0619 0.0074
|
||
5 Cl :s 0.8148 0.8636 0.0000 0.3466 0.3759 0.6669
|
||
6 Cl :s 1.9850 1.9751 0.0000 0.8478 0.5944 3.7475
|
||
7 Cl :s -2.8639 -3.1921 -0.0000 -1.1704 -1.5325 0.1486
|
||
8 Cl :pz 0.1255 -0.1353 -0.0000 -0.1038 -0.0253 0.0145
|
||
9 Cl :pz 1.1802 -1.1786 -0.0000 -0.9248 0.0609 0.1076
|
||
10 Cl :pz -1.3539 1.6866 0.0000 1.1320 0.5906 -0.1997
|
||
11 Cl :dxx 0.1901 0.0530 -0.5000 0.2609 0.2857 -1.0366
|
||
12 Cl :dyy 0.1901 0.0530 0.5000 0.2609 0.2857 -1.0366
|
||
13 Cl :dzz 0.1154 0.3962 0.0000 -0.3638 -0.2710 -1.0306
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px -0.0001 -0.0127 0.0710 -0.2549 0.9804
|
||
2 Cl :px 0.9999 0.0006 -0.1898 -0.0185 0.0311
|
||
3 Cl :px -0.0031 -0.9731 -1.8002 -0.1440 0.2079
|
||
4 Cl :px 0.0011 -0.0293 2.0417 0.2050 -0.3499
|
||
5 Cl :dxz -0.0002 0.0087 -0.0465 0.9418 0.3459
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py -0.0001 -0.0127 0.0710 -0.2549 0.9804
|
||
2 Cl :py 0.9999 0.0006 -0.1898 -0.0185 0.0311
|
||
3 Cl :py -0.0031 -0.9731 -1.8002 -0.1440 0.2079
|
||
4 Cl :py 0.0011 -0.0293 2.0417 0.2050 -0.3499
|
||
5 Cl :dyz -0.0002 0.0087 -0.0465 0.9418 0.3459
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:21:58 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.1923272081822915
|
||
Iter. 1: Coupled cluster CC2 energy : -460.1923127493876677
|
||
Iter. 2: Coupled cluster CC2 energy : -460.1931984186837781
|
||
Iter. 3: Coupled cluster CC2 energy : -460.1933199900013847
|
||
Iter. 4: Coupled cluster CC2 energy : -460.1933111651525792
|
||
Iter. 5: Coupled cluster CC2 energy : -460.1933113322444910
|
||
Iter. 6: Coupled cluster CC2 energy : -460.1933116583810488
|
||
Iter. 7: Coupled cluster CC2 energy : -460.1933116457489064
|
||
Iter. 8: Coupled cluster CC2 energy : -460.1933116294289903
|
||
Iter. 9: Coupled cluster CC2 energy : -460.1933116288556107
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.193311628856
|
||
Final 2-norm of the CC vector function: 1.16759599D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
|
||
Total MP2 energy: -460.1923272082
|
||
|
||
Total CC2 energy: -460.1933116289
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3690316500 10.0418620136
|
||
2 0.6958102793 18.9339608473
|
||
3 0.7994909120 21.7552543797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.824279978863103
|
||
@@ 1 2 -459.497501349554511
|
||
@@ 1 3 -459.393820716821551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6446 %
|
||
|
||
Double Excitation Contribution : 2.3554 %
|
||
|
||
||T1||/||T2|| : 6.4387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.977066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039264 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.067580 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.032030 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.041964 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.034622 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.034622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197631
|
||
|
||
Printed all double excitations greater than 0.030694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4300 %
|
||
|
||
Double Excitation Contribution : 10.5700 %
|
||
|
||
||T1||/||T2|| : 2.9087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.922109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.164376 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.113083 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.068600 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066912 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066912 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066912 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.189135
|
||
|
||
Printed all double excitations greater than 0.065023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1801 %
|
||
|
||
Double Excitation Contribution : 4.8199 %
|
||
|
||
||T1||/||T2|| : 4.4438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | -0.952690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.160498 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.058608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195121
|
||
|
||
Printed all double excitations greater than 0.043908
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1833494697 4.9891928658
|
||
2 0.6405450422 17.4301172477
|
||
3 0.7095035480 19.3065736431
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.009962159115616
|
||
@@ 1 2 -459.552766586635016
|
||
@@ 1 3 -459.483808080850110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.2640 %
|
||
|
||
||T1||/||T2|| : 16.7870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.979279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016009 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.014050 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015692 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015042 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199646
|
||
|
||
|
||
Printed all double excitations greater than 0.011893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1017 % / 1.2380 %
|
||
|
||
||T1||/||T2|| : 8.5815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.926370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.043913 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024198 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024198 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029000 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029000 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029000 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9299
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4233 %
|
||
|
||
||T1||/||T2|| : 13.3740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.978126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.016552 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019464 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.029451 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015087 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015339 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.015281 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015339 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.015281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1747234411 4.7544666858
|
||
2 0.6704290843 18.2433033995
|
||
3 0.8217402812 22.3606905115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.018588187773503
|
||
@@ 2 2 -459.522882544514687
|
||
@@ 2 3 -459.371571347694214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7874 %
|
||
|
||
Double Excitation Contribution : 4.2126 %
|
||
|
||
||T1||/||T2|| : 4.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.972269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.143052 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.045206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
Printed all double excitations greater than 0.041049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8177 %
|
||
|
||
Double Excitation Contribution : 6.1823 %
|
||
|
||
||T1||/||T2|| : 3.8955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.960224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.059711 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.178031 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.193719
|
||
|
||
Printed all double excitations greater than 0.049728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6753 %
|
||
|
||
Double Excitation Contribution : 2.3247 %
|
||
|
||
||T1||/||T2|| : 6.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | -0.980531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.051555 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035701 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034788 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035700 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
Printed all double excitations greater than 0.030494
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1534963581 4.1768483738
|
||
2 0.6609112350 17.9843095448
|
||
3 0.7846113307 21.3503603760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.039815270802762
|
||
@@ 2 2 -459.532400393835076
|
||
@@ 2 3 -459.408700298125780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 0.8208 %
|
||
|
||
||T1||/||T2|| : 10.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.985965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.059436 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.021771 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6041 % / 1.3839 %
|
||
|
||
||T1||/||T2|| : 7.0215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.970442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.065018 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.085776 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.032650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198002
|
||
|
||
|
||
Printed all double excitations greater than 0.028199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1609 % / 0.5233 %
|
||
|
||
||T1||/||T2|| : 12.0487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.974749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.032732 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.018537 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.016542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1747234411 4.7544666858
|
||
2 0.6704290843 18.2433033995
|
||
3 0.8217402812 22.3606905115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.018588187773503
|
||
@@ 3 2 -459.522882544514744
|
||
@@ 3 3 -459.371571347694214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7874 %
|
||
|
||
Double Excitation Contribution : 4.2126 %
|
||
|
||
||T1||/||T2|| : 4.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.972269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.143052 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.045206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
Printed all double excitations greater than 0.041049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8177 %
|
||
|
||
Double Excitation Contribution : 6.1823 %
|
||
|
||
||T1||/||T2|| : 3.8955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.960224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.059711 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.178031 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.193719
|
||
|
||
Printed all double excitations greater than 0.049728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6753 %
|
||
|
||
Double Excitation Contribution : 2.3247 %
|
||
|
||
||T1||/||T2|| : 6.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | -0.980531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034788 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.051555 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.035701 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035700 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
Printed all double excitations greater than 0.030494
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1534963581 4.1768483738
|
||
2 0.6609112350 17.9843095448
|
||
3 0.7846113307 21.3503603760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.039815270802762
|
||
@@ 3 2 -459.532400393835076
|
||
@@ 3 3 -459.408700298125780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 0.8208 %
|
||
|
||
||T1||/||T2|| : 10.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.985965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.059436 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.021771 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6041 % / 1.3839 %
|
||
|
||
||T1||/||T2|| : 7.0215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.970442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.065018 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.085776 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.032650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198002
|
||
|
||
|
||
Printed all double excitations greater than 0.028199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1609 % / 0.5233 %
|
||
|
||
||T1||/||T2|| : 12.0487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.974749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.032732 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016746 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.018537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.016542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.866
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8494894344 23.1157833810
|
||
2 0.8503886068 23.1402511079
|
||
3 0.9664029565 26.2971621499
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.343822194485369
|
||
@@ 4 2 -459.342923022037041
|
||
@@ 4 3 -459.226908672393961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4553 %
|
||
|
||
Double Excitation Contribution : 1.5447 %
|
||
|
||
||T1||/||T2|| : 7.9836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701464 |
|
||
| 3 2 | 1 2 | 9 | | -0.701464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031373 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031373 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031373 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
Printed all double excitations greater than 0.024857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2581 %
|
||
|
||
Double Excitation Contribution : 1.7419 %
|
||
|
||
||T1||/||T2|| : 7.5105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700811 |
|
||
| 3 2 | 1 2 | 9 | | 0.700811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031346 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031346 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.047560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
Printed all double excitations greater than 0.026397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1110 %
|
||
|
||
Double Excitation Contribution : 1.8890 %
|
||
|
||
||T1||/||T2|| : 7.2067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.699570 |
|
||
| 3 2 | 2 2 | 10 | | -0.699570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.033212 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.033212 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.033212 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.033212 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035478 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.035478 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035478 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.035478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198102
|
||
|
||
Printed all double excitations greater than 0.027488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8114729595 22.0813024766
|
||
2 0.8524786379 23.1971237468
|
||
3 0.9260250732 25.1984240557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.381838669367596
|
||
@@ 4 2 -459.340832990950901
|
||
@@ 4 3 -459.267286555625617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0967 % / 0.2974 %
|
||
|
||
||T1||/||T2|| : 15.8963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.704248 |
|
||
| 3 2 | 1 2 | 9 | | 0.704248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014597 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.012557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 0.4161 %
|
||
|
||
||T1||/||T2|| : 14.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.705177 |
|
||
| 3 2 | 1 2 | 9 | | 0.705177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.024175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0893 % / 0.3527 %
|
||
|
||
||T1||/||T2|| : 15.0073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.699759 |
|
||
| 3 2 | 2 2 | 10 | | 0.699759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015684 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.014565 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015684 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.014565 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.017151 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.015369 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.017151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199557
|
||
|
||
|
||
Printed all double excitations greater than 0.013297
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.1933116288556107
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2058884858129773
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2106480187281363
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2109704486974806
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2109740274407841
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2109545715244963
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2109576492986776
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2109573393051392
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2109573458033083
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.210957345803
|
||
Final 2-norm of the CC vector function: 7.51364284D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
|
||
Total RSTAR energy: -460.1933116289
|
||
|
||
Total CCSD energy: -460.2109573458
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2705
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3674520776 9.9988796613
|
||
2 0.5902319614 16.0610286740
|
||
3 0.6831372443 18.5891100238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.843505268241699
|
||
@@ 1 2 -459.620725384427942
|
||
@@ 1 3 -459.527820101467171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8529 %
|
||
|
||
Double Excitation Contribution : 5.1471 %
|
||
|
||
||T1||/||T2|| : 4.2928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.960842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050561 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.149040 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.052822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194785
|
||
|
||
Printed all double excitations greater than 0.045374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.8829 %
|
||
|
||
Double Excitation Contribution : 45.1171 %
|
||
|
||
||T1||/||T2|| : 1.1029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.699197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.159073 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.397835 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.164011 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.264245 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.264245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9160
|
||
|
||
Printed all single excitations greater than 0.148166
|
||
|
||
Printed all double excitations greater than 0.134339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0408 %
|
||
|
||
Double Excitation Contribution : 89.9592 %
|
||
|
||
||T1||/||T2|| : 0.3341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.169150 |
|
||
| 1 1 | 2 5 | 34 | | -0.201511 |
|
||
| 1 1 | 3 5 | 35 | | -0.067375 |
|
||
| 1 1 | 6 5 | 38 | | -0.150461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.578982 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.448042 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.448042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9127
|
||
|
||
Printed all single excitations greater than 0.063374
|
||
|
||
Printed all double excitations greater than 0.189694
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1861940917 5.0665989678
|
||
2 0.6061456461 16.4940620623
|
||
3 0.7091048395 19.2957242326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.024763254067921
|
||
@@ 1 2 -459.604811699736047
|
||
@@ 1 3 -459.501852506309888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0917 % / 0.3932 %
|
||
|
||
||T1||/||T2|| : 14.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.978584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018857 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.018133 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015854 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018478 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199515
|
||
|
||
|
||
Printed all double excitations greater than 0.013926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1028 % / 3.9727 %
|
||
|
||
||T1||/||T2|| : 4.8514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.932312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.097878 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049713 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051387 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051387 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049713 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051387 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
|
||
Printed all single excitations greater than 0.195882
|
||
|
||
|
||
Printed all double excitations greater than 0.040376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1233 % / 0.9175 %
|
||
|
||
||T1||/||T2|| : 9.7509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.974937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.022418 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.057384 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1647891572 4.4841410705
|
||
2 0.6092610434 16.5788363370
|
||
3 0.6720115319 18.2863639888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.046168188592048
|
||
@@ 2 2 -459.601696302371181
|
||
@@ 2 3 -459.538945813875443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0158 %
|
||
|
||
Double Excitation Contribution : 9.9842 %
|
||
|
||
||T1||/||T2|| : 3.0026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.941585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.257596 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.067730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.189753
|
||
|
||
Printed all double excitations greater than 0.063196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1231 %
|
||
|
||
Double Excitation Contribution : 85.8769 %
|
||
|
||
||T1||/||T2|| : 0.4055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.265717 |
|
||
| 1 2 | 2 2 | 25 | | -0.233667 |
|
||
| 1 2 | 6 2 | 29 | | -0.114475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.874701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.075162
|
||
|
||
Printed all double excitations greater than 0.185340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0050 %
|
||
|
||
Double Excitation Contribution : 19.9950 %
|
||
|
||
||T1||/||T2|| : 2.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.886608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.357412 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.148181 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.098611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.178891
|
||
|
||
Printed all double excitations greater than 0.089432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1485241320 4.0415472211
|
||
2 0.5598498954 15.2342906025
|
||
3 0.6610567192 17.9882683718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.062433213773261
|
||
@@ 2 2 -459.651107450445011
|
||
@@ 2 3 -459.549900626565488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1145 % / 2.0052 %
|
||
|
||
||T1||/||T2|| : 6.7953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.979658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.112543 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.034333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.197869
|
||
|
||
|
||
Printed all double excitations greater than 0.029119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.9518 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6564 % / 73.3918 %
|
||
|
||
||T1||/||T2|| : 0.5766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.377196 |
|
||
| 1 2 | 2 2 | 25 | | -0.214433 |
|
||
| 1 2 | 6 2 | 29 | | -0.224708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.815028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.099904
|
||
|
||
|
||
Printed all double excitations greater than 0.173261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2242 % / 3.2167 %
|
||
|
||
||T1||/||T2|| : 5.2974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.961415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.114875 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.094638 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.043190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196529
|
||
|
||
|
||
Printed all double excitations greater than 0.037099
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1647891572 4.4841410705
|
||
2 0.6092610434 16.5788363370
|
||
3 0.6720115319 18.2863639888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.046168188592048
|
||
@@ 3 2 -459.601696302371181
|
||
@@ 3 3 -459.538945813875443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0158 %
|
||
|
||
Double Excitation Contribution : 9.9842 %
|
||
|
||
||T1||/||T2|| : 3.0026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.941585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.257596 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.067730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.189753
|
||
|
||
Printed all double excitations greater than 0.063196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1231 %
|
||
|
||
Double Excitation Contribution : 85.8769 %
|
||
|
||
||T1||/||T2|| : 0.4055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.265717 |
|
||
| 1 3 | 2 2 | 27 | | -0.233667 |
|
||
| 1 3 | 6 2 | 31 | | -0.114475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.874701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.075162
|
||
|
||
Printed all double excitations greater than 0.185340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0050 %
|
||
|
||
Double Excitation Contribution : 19.9950 %
|
||
|
||
||T1||/||T2|| : 2.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.886608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.357412 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.148181 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.098611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.178891
|
||
|
||
Printed all double excitations greater than 0.089432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1485241320 4.0415472211
|
||
2 0.5598498954 15.2342906025
|
||
3 0.6610567192 17.9882683718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.062433213773261
|
||
@@ 3 2 -459.651107450445011
|
||
@@ 3 3 -459.549900626565488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1145 % / 2.0052 %
|
||
|
||
||T1||/||T2|| : 6.7953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.979658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.112543 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.034333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.197869
|
||
|
||
|
||
Printed all double excitations greater than 0.029119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.9518 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6564 % / 73.3918 %
|
||
|
||
||T1||/||T2|| : 0.5766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.377196 |
|
||
| 1 3 | 2 2 | 27 | | -0.214433 |
|
||
| 1 3 | 6 2 | 31 | | -0.224708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.815028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.099904
|
||
|
||
|
||
Printed all double excitations greater than 0.173261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2242 % / 3.2167 %
|
||
|
||
||T1||/||T2|| : 5.2974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.961415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.114875 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.094638 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.043190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196529
|
||
|
||
|
||
Printed all double excitations greater than 0.037099
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6374350840 17.3454909792
|
||
2 0.8412166364 22.8906690956
|
||
3 0.8444796678 22.9794606979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.573522261820074
|
||
@@ 4 2 -459.369740709451037
|
||
@@ 4 3 -459.366477678006845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3835 %
|
||
|
||
Double Excitation Contribution : 99.6165 %
|
||
|
||
||T1||/||T2|| : 0.0620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.034656 |
|
||
| 2 3 | 2 2 | 16 | | -0.026705 |
|
||
| 3 2 | 1 2 | 9 | | -0.034656 |
|
||
| 3 2 | 2 2 | 10 | | -0.026705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.955117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.012386
|
||
|
||
Printed all double excitations greater than 0.199616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7112 %
|
||
|
||
Double Excitation Contribution : 3.2888 %
|
||
|
||
||T1||/||T2|| : 5.4227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695369 |
|
||
| 3 2 | 1 2 | 9 | | -0.695369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039564 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039564 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039564 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196684
|
||
|
||
Printed all double excitations greater than 0.036270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7543 %
|
||
|
||
Double Excitation Contribution : 3.2457 %
|
||
|
||
||T1||/||T2|| : 5.4598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695375 |
|
||
| 3 2 | 1 2 | 9 | | 0.695375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037880 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037880 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.040132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196727
|
||
|
||
Printed all double excitations greater than 0.036032
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5818713215 15.8335240909
|
||
2 0.8060201943 21.9329251873
|
||
3 0.8439385448 22.9647359916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.629086024273818
|
||
@@ 4 2 -459.404937151531271
|
||
@@ 4 3 -459.367018801023164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2501 % / 98.6679 %
|
||
|
||
||T1||/||T2|| : 0.1046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.058134 |
|
||
| 2 3 | 2 2 | 16 | | 0.045044 |
|
||
| 3 2 | 1 2 | 9 | | -0.058134 |
|
||
| 3 2 | 2 2 | 10 | | -0.045044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.950204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.020804
|
||
|
||
|
||
Printed all double excitations greater than 0.198915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1001 % / 0.6439 %
|
||
|
||
||T1||/||T2|| : 11.5507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703273 |
|
||
| 3 2 | 1 2 | 9 | | 0.703273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019006 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1250 % / 0.8586 %
|
||
|
||
||T1||/||T2|| : 10.0331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.703504 |
|
||
| 3 2 | 1 2 | 9 | | 0.703504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.014016 |
|
||
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005261 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.012978 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007293 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005261 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006134 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007293 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.003986 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006134 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.012978 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.003986 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.009178 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006808 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005354 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011780 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009184 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006058 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011780 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.004640 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004080 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.014927 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004304 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.004983 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006789 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009610 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006167 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006058 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011780 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.009178 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.004640 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.014927 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006789 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.006808 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004304 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005354 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004080 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004983 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009610 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006167 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011780 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009184 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004792 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009348 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006417 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006445 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016909 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.017795 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.009598 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005840 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004792 |
|
||
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.005850 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004792 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008692 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004430 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.008344 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004508 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.009598 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004080 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004430 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010198 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009348 |
|
||
| 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004234 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009348 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.015901 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005840 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.008344 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005936 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010198 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008534 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006417 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006417 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004792 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009348 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006417 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016909 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006445 |
|
||
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.005850 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004895 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004508 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.006046 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004234 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006993 |
|
||
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006664 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015428 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004401 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005770 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006058 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015428 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016450 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.016514 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004141 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004732 |
|
||
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004401 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005956 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007868 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007406 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003968 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015428 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004401 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007296 |
|
||
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.005363 |
|
||
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004789 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007296 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005770 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006058 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015428 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.016514 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004141 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004732 |
|
||
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004401 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016450 |
|
||
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004789 |
|
||
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.005363 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007868 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005956 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007406 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.003967
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2109573458033083
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2140517514978342
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2143682234813582
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2145627332924391
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2145774942612775
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2145750309016989
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2145740075305866
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2145737726426660
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2145737593054946
|
||
Iter. 9: Coupled cluster CC3 energy : -460.2145737676619319
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.214573767662
|
||
Final 2-norm of the CC vector function: 2.84958884D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
|
||
Total RSTAR energy: -460.2109573458
|
||
|
||
Total CC3 energy: -460.2145737677
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2705
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.683137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3626051020 9.8669867460
|
||
2 0.5433118065 14.7842663116
|
||
3 0.6328649788 17.2211320907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.851968665699928
|
||
@@ 1 2 -459.671261961192954
|
||
@@ 1 3 -459.581708788878302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9401 %
|
||
|
||
Double Excitation Contribution : 6.0599 %
|
||
|
||
||T1||/||T2|| : 3.9373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.956553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058185 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.170612 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193845
|
||
|
||
Printed all double excitations greater than 0.049234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.5629 %
|
||
|
||
Double Excitation Contribution : 68.4371 %
|
||
|
||
||T1||/||T2|| : 0.6791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.514331 |
|
||
| 1 1 | 1 5 | 33 | | 0.153635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.417179 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.430953 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.430953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9130
|
||
|
||
Printed all single excitations greater than 0.112362
|
||
|
||
Printed all double excitations greater than 0.165453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5355 %
|
||
|
||
Double Excitation Contribution : 79.4645 %
|
||
|
||
||T1||/||T2|| : 0.5084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.328079 |
|
||
| 1 1 | 1 5 | 33 | | 0.233797 |
|
||
| 1 1 | 2 5 | 34 | | -0.123341 |
|
||
| 1 1 | 6 5 | 38 | | -0.143604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.566859 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.200052 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.412319 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.412319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.090632
|
||
|
||
Printed all double excitations greater than 0.178286
|
||
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= 0.632865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362764 9.871298
|
||
2 0.544676 14.821389
|
||
3 0.633963 17.251013
|
||
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= 0.633963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362760 9.871213
|
||
2 0.544653 14.820766
|
||
3 0.633942 17.250449
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.580631404246219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9589 %
|
||
|
||
Double Excitation Contribution : 6.0411 %
|
||
|
||
||T1||/||T2|| : 3.9438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.956644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058002 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.170191 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193865
|
||
|
||
Printed all double excitations greater than 0.049157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.0908 %
|
||
|
||
Double Excitation Contribution : 67.9092 %
|
||
|
||
||T1||/||T2|| : 0.6874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.518954 |
|
||
| 1 1 | 1 5 | 33 | | 0.154082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.418177 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.426972 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.426972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9124
|
||
|
||
Printed all single excitations greater than 0.113298
|
||
|
||
Printed all double excitations greater than 0.164814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1867 %
|
||
|
||
Double Excitation Contribution : 79.8133 %
|
||
|
||
||T1||/||T2|| : 0.5029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.323762 |
|
||
| 1 1 | 1 5 | 33 | | 0.232276 |
|
||
| 1 1 | 2 5 | 34 | | -0.124107 |
|
||
| 1 1 | 6 5 | 38 | | -0.143427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.565251 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.199557 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.415300 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.415300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.089859
|
||
|
||
Printed all double excitations greater than 0.178677
|
||
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= 0.544653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363021 9.878293
|
||
2 0.546886 14.881537
|
||
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= 0.546886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363015 9.878139
|
||
2 0.546847 14.880473
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.667726427823368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9878 %
|
||
|
||
Double Excitation Contribution : 6.0122 %
|
||
|
||
||T1||/||T2|| : 3.9538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.956778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057645 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.169593 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193895
|
||
|
||
Printed all double excitations greater than 0.049040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.9732 %
|
||
|
||
Double Excitation Contribution : 67.0268 %
|
||
|
||
||T1||/||T2|| : 0.7014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.526597 |
|
||
| 1 1 | 1 5 | 33 | | 0.154796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.419845 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.420268 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.420268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9115
|
||
|
||
Printed all single excitations greater than 0.114845
|
||
|
||
Printed all double excitations greater than 0.163740
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363508 9.891559
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363507 9.891530
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.851066707119628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0485 %
|
||
|
||
Double Excitation Contribution : 5.9515 %
|
||
|
||
||T1||/||T2|| : 3.9752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.957062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057131 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.168182 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193957
|
||
|
||
Printed all double excitations greater than 0.048791
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.709105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1868728238 5.0850682072
|
||
2 0.6006469575 16.3444351347
|
||
3 0.7078487499 19.2615442958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.027700943848686
|
||
@@ 1 2 -459.613926810176281
|
||
@@ 1 3 -459.506725017773249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0951 % / 0.4246 %
|
||
|
||
||T1||/||T2|| : 13.8354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.978663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020943 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019236 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016264 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019057 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1226 % / 4.8607 %
|
||
|
||
||T1||/||T2|| : 4.3665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.928543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.115057 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051352 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056863 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056863 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051352 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056863 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
|
||
Printed all single excitations greater than 0.194953
|
||
|
||
|
||
Printed all double excitations greater than 0.044647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 1.0597 %
|
||
|
||
||T1||/||T2|| : 9.0834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.973893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025202 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.064380 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198799
|
||
|
||
|
||
Printed all double excitations greater than 0.021886
|
||
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= 0.707849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186873 5.085076
|
||
2 0.600647 16.344427
|
||
3 0.707849 19.261563
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.506724315306087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0951 % / 0.4246 %
|
||
|
||
||T1||/||T2|| : 13.8354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.978663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020943 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019236 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016264 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019057 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1226 % / 4.8607 %
|
||
|
||
||T1||/||T2|| : 4.3666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.928543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.115057 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051352 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056863 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056863 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051352 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056863 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
|
||
Printed all single excitations greater than 0.194953
|
||
|
||
|
||
Printed all double excitations greater than 0.044647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 1.0597 %
|
||
|
||
||T1||/||T2|| : 9.0834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.973894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025202 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.064380 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198799
|
||
|
||
|
||
Printed all double excitations greater than 0.021886
|
||
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= 0.600647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186927 5.086551
|
||
2 0.600998 16.353984
|
||
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= 0.600998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186927 5.086548
|
||
2 0.600998 16.353986
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.613575830819002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0949 % / 0.4233 %
|
||
|
||
||T1||/||T2|| : 13.8544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.978661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020843 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019195 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016249 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019037 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1217 % / 4.8153 %
|
||
|
||
||T1||/||T2|| : 4.3881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.928722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.114110 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051312 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056632 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056632 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051312 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056632 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
|
||
Printed all double excitations greater than 0.044438
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187114 5.091636
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187114 5.091635
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.027459609802065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0944 % / 0.4191 %
|
||
|
||
||T1||/||T2|| : 13.9183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.978646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020527 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019056 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016192 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018972 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014333
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.672012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1581679351 4.3039684511
|
||
2 0.5570833336 15.1590086280
|
||
3 0.6626474403 18.0315540949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.056405832583550
|
||
@@ 2 2 -459.657490434045542
|
||
@@ 2 3 -459.551926327318370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4506 %
|
||
|
||
Double Excitation Contribution : 12.5494 %
|
||
|
||
||T1||/||T2|| : 2.6398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.927581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298763 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187030
|
||
|
||
Printed all double excitations greater than 0.070850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1164 %
|
||
|
||
Double Excitation Contribution : 88.8836 %
|
||
|
||
||T1||/||T2|| : 0.3536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.291323 |
|
||
| 1 2 | 2 2 | 25 | | -0.113932 |
|
||
| 1 2 | 6 2 | 29 | | -0.105859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.066683
|
||
|
||
Printed all double excitations greater than 0.188556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7631 %
|
||
|
||
Double Excitation Contribution : 14.2369 %
|
||
|
||
||T1||/||T2|| : 2.4544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.919505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.192850 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.097815 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.228626 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.102380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.185217
|
||
|
||
Printed all double excitations greater than 0.075464
|
||
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= 0.662647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158199 4.304807
|
||
2 0.557298 15.164837
|
||
3 0.662674 18.032270
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.551900032366405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4626 %
|
||
|
||
Double Excitation Contribution : 12.5374 %
|
||
|
||
||T1||/||T2|| : 2.6412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.927647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298577 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187043
|
||
|
||
Printed all double excitations greater than 0.070816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1190 %
|
||
|
||
Double Excitation Contribution : 88.8810 %
|
||
|
||
||T1||/||T2|| : 0.3537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.291228 |
|
||
| 1 2 | 2 2 | 25 | | -0.114247 |
|
||
| 1 2 | 6 2 | 29 | | -0.105897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.066690
|
||
|
||
Printed all double excitations greater than 0.188553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7586 %
|
||
|
||
Double Excitation Contribution : 14.2414 %
|
||
|
||
||T1||/||T2|| : 2.4539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.919490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.193355 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.097792 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.228337 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.102365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.185212
|
||
|
||
Printed all double excitations greater than 0.075476
|
||
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= 0.557298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158534 4.313923
|
||
2 0.559587 15.227142
|
||
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= 0.559587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158527 4.313741
|
||
2 0.559539 15.225838
|
||
|
||
Converged root to diff. 0.000048 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.655034487051239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5871 %
|
||
|
||
Double Excitation Contribution : 12.4129 %
|
||
|
||
||T1||/||T2|| : 2.6563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.928335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.296650 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.187176
|
||
|
||
Printed all double excitations greater than 0.070464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1501 %
|
||
|
||
Double Excitation Contribution : 88.8499 %
|
||
|
||
||T1||/||T2|| : 0.3543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.290245 |
|
||
| 1 2 | 2 2 | 25 | | -0.117585 |
|
||
| 1 2 | 6 2 | 29 | | -0.106374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.900740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.066784
|
||
|
||
Printed all double excitations greater than 0.188520
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159623 4.343565
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159620 4.343495
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.054953274495858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9697 %
|
||
|
||
Double Excitation Contribution : 12.0303 %
|
||
|
||
||T1||/||T2|| : 2.7041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.930441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.290687 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.187584
|
||
|
||
Printed all double excitations greater than 0.069370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.661057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1438928845 3.9155245651
|
||
2 0.5051128635 13.7448201981
|
||
3 0.6545209901 17.8104221342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.070680883166517
|
||
@@ 2 2 -459.709460904161801
|
||
@@ 2 3 -459.560052777595217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 2.5624 %
|
||
|
||
||T1||/||T2|| : 6.0205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.976359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.132596 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197297
|
||
|
||
|
||
Printed all double excitations greater than 0.032771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6081 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4916 % / 73.9003 %
|
||
|
||
||T1||/||T2|| : 0.5713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.423489 |
|
||
| 1 2 | 2 2 | 25 | | -0.125937 |
|
||
| 1 2 | 6 2 | 29 | | -0.204782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.099213
|
||
|
||
|
||
Printed all double excitations greater than 0.173657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5025 % / 3.2322 %
|
||
|
||
||T1||/||T2|| : 5.0770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.961962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.075279 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059795 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.126556 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.196230
|
||
|
||
|
||
Printed all double excitations greater than 0.038651
|
||
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= 0.654521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143905 3.915852
|
||
2 0.505269 13.749064
|
||
3 0.654536 17.810835
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.560037597776329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 2.5606 %
|
||
|
||
||T1||/||T2|| : 6.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.976370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.132529 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197299
|
||
|
||
|
||
Printed all double excitations greater than 0.032760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6053 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4923 % / 73.9023 %
|
||
|
||
||T1||/||T2|| : 0.5713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.423372 |
|
||
| 1 2 | 2 2 | 25 | | -0.126121 |
|
||
| 1 2 | 6 2 | 29 | | -0.204832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.099208
|
||
|
||
|
||
Printed all double excitations greater than 0.173660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5013 % / 3.2309 %
|
||
|
||
||T1||/||T2|| : 5.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.961982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.075365 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059712 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.126471 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.196232
|
||
|
||
|
||
Printed all double excitations greater than 0.038638
|
||
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= 0.505269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144255 3.925389
|
||
2 0.508587 13.839362
|
||
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= 0.508587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144251 3.925260
|
||
2 0.508522 13.837594
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.706051541899967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1218 % / 2.5207 %
|
||
|
||
||T1||/||T2|| : 6.0699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.976610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.131154 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197340
|
||
|
||
|
||
Printed all double excitations greater than 0.032511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5670 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5054 % / 73.9276 %
|
||
|
||
||T1||/||T2|| : 0.5707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.421070 |
|
||
| 1 2 | 2 2 | 25 | | -0.130173 |
|
||
| 1 2 | 6 2 | 29 | | -0.206122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.099130
|
||
|
||
|
||
Printed all double excitations greater than 0.173704
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144984 3.945225
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144984 3.945215
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.069589786176493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1206 % / 2.4437 %
|
||
|
||
||T1||/||T2|| : 6.1642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.128467 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.036828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032027
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.672012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1581679351 4.3039684511
|
||
2 0.5570833336 15.1590086280
|
||
3 0.6626474403 18.0315540949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.056405832583550
|
||
@@ 3 2 -459.657490434045542
|
||
@@ 3 3 -459.551926327318370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4506 %
|
||
|
||
Double Excitation Contribution : 12.5494 %
|
||
|
||
||T1||/||T2|| : 2.6398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.927581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298763 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187030
|
||
|
||
Printed all double excitations greater than 0.070850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1164 %
|
||
|
||
Double Excitation Contribution : 88.8836 %
|
||
|
||
||T1||/||T2|| : 0.3536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.291323 |
|
||
| 1 3 | 2 2 | 27 | | -0.113932 |
|
||
| 1 3 | 6 2 | 31 | | -0.105859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.066683
|
||
|
||
Printed all double excitations greater than 0.188556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7631 %
|
||
|
||
Double Excitation Contribution : 14.2369 %
|
||
|
||
||T1||/||T2|| : 2.4544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.919505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.192850 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.097815 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.228626 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.102380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.185217
|
||
|
||
Printed all double excitations greater than 0.075464
|
||
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= 0.662647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158199 4.304807
|
||
2 0.557298 15.164837
|
||
3 0.662674 18.032270
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.551900032366405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4626 %
|
||
|
||
Double Excitation Contribution : 12.5374 %
|
||
|
||
||T1||/||T2|| : 2.6412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.927647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298577 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187043
|
||
|
||
Printed all double excitations greater than 0.070816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1190 %
|
||
|
||
Double Excitation Contribution : 88.8810 %
|
||
|
||
||T1||/||T2|| : 0.3537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.291228 |
|
||
| 1 3 | 2 2 | 27 | | -0.114247 |
|
||
| 1 3 | 6 2 | 31 | | -0.105897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.066690
|
||
|
||
Printed all double excitations greater than 0.188553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7586 %
|
||
|
||
Double Excitation Contribution : 14.2414 %
|
||
|
||
||T1||/||T2|| : 2.4539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.919490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.193355 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.097792 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.228337 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.102365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.185212
|
||
|
||
Printed all double excitations greater than 0.075476
|
||
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= 0.557298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158534 4.313923
|
||
2 0.559587 15.227142
|
||
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= 0.559587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158527 4.313741
|
||
2 0.559539 15.225838
|
||
|
||
Converged root to diff. 0.000048 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.655034487051239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5871 %
|
||
|
||
Double Excitation Contribution : 12.4129 %
|
||
|
||
||T1||/||T2|| : 2.6563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.928335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.296650 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.187176
|
||
|
||
Printed all double excitations greater than 0.070464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1501 %
|
||
|
||
Double Excitation Contribution : 88.8499 %
|
||
|
||
||T1||/||T2|| : 0.3543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.290245 |
|
||
| 1 3 | 2 2 | 27 | | -0.117585 |
|
||
| 1 3 | 6 2 | 31 | | -0.106374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.900740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.066784
|
||
|
||
Printed all double excitations greater than 0.188520
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159623 4.343565
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159620 4.343495
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.054953274495858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9697 %
|
||
|
||
Double Excitation Contribution : 12.0303 %
|
||
|
||
||T1||/||T2|| : 2.7041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.930441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.290687 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.187584
|
||
|
||
Printed all double excitations greater than 0.069370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.661057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1438928845 3.9155245651
|
||
2 0.5051128635 13.7448201981
|
||
3 0.6545209901 17.8104221342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.070680883166517
|
||
@@ 3 2 -459.709460904161801
|
||
@@ 3 3 -459.560052777595217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 2.5624 %
|
||
|
||
||T1||/||T2|| : 6.0205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.976359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.132596 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197297
|
||
|
||
|
||
Printed all double excitations greater than 0.032771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6081 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4916 % / 73.9003 %
|
||
|
||
||T1||/||T2|| : 0.5713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.423489 |
|
||
| 1 3 | 2 2 | 27 | | -0.125937 |
|
||
| 1 3 | 6 2 | 31 | | -0.204782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.099213
|
||
|
||
|
||
Printed all double excitations greater than 0.173657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5025 % / 3.2322 %
|
||
|
||
||T1||/||T2|| : 5.0770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.961962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.075279 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059795 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.126556 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.196230
|
||
|
||
|
||
Printed all double excitations greater than 0.038651
|
||
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= 0.654521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143905 3.915852
|
||
2 0.505269 13.749064
|
||
3 0.654536 17.810835
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.560037597776329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 2.5606 %
|
||
|
||
||T1||/||T2|| : 6.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.976370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.132529 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197299
|
||
|
||
|
||
Printed all double excitations greater than 0.032760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6053 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4923 % / 73.9023 %
|
||
|
||
||T1||/||T2|| : 0.5713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.423372 |
|
||
| 1 3 | 2 2 | 27 | | -0.126121 |
|
||
| 1 3 | 6 2 | 31 | | -0.204832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.099208
|
||
|
||
|
||
Printed all double excitations greater than 0.173660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5013 % / 3.2309 %
|
||
|
||
||T1||/||T2|| : 5.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.961982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.075365 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059712 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.126471 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.196232
|
||
|
||
|
||
Printed all double excitations greater than 0.038638
|
||
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= 0.505269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144255 3.925389
|
||
2 0.508587 13.839362
|
||
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= 0.508587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144251 3.925260
|
||
2 0.508522 13.837594
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.706051541899967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1218 % / 2.5207 %
|
||
|
||
||T1||/||T2|| : 6.0699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.976610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.131154 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197340
|
||
|
||
|
||
Printed all double excitations greater than 0.032511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5670 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5054 % / 73.9276 %
|
||
|
||
||T1||/||T2|| : 0.5707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.421070 |
|
||
| 1 3 | 2 2 | 27 | | -0.130173 |
|
||
| 1 3 | 6 2 | 31 | | -0.206122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.099130
|
||
|
||
|
||
Printed all double excitations greater than 0.173704
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144984 3.945225
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144984 3.945215
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.069589786176493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1206 % / 2.4437 %
|
||
|
||
||T1||/||T2|| : 6.1642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.128467 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.036828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032027
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.844480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5324208067 14.4879071321
|
||
2 0.8386875287 22.8218485750
|
||
3 0.8417202006 22.9043717757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.682152960975884
|
||
@@ 4 2 -459.375886238982048
|
||
@@ 4 3 -459.372853567065761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1432 %
|
||
|
||
Double Excitation Contribution : 99.8568 %
|
||
|
||
||T1||/||T2|| : 0.0379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.017516 |
|
||
| 2 3 | 2 2 | 16 | | -0.020188 |
|
||
| 3 2 | 1 2 | 9 | | -0.017516 |
|
||
| 3 2 | 2 2 | 10 | | -0.020188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.007569
|
||
|
||
Printed all double excitations greater than 0.199857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4014 %
|
||
|
||
Double Excitation Contribution : 3.5986 %
|
||
|
||
||T1||/||T2|| : 5.1758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694259 |
|
||
| 3 2 | 1 2 | 9 | | -0.694259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196368
|
||
|
||
Printed all double excitations greater than 0.037940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4332 %
|
||
|
||
Double Excitation Contribution : 3.5668 %
|
||
|
||
||T1||/||T2|| : 5.1997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694274 |
|
||
| 3 2 | 1 2 | 9 | | 0.694274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038535 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038535 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.038865 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.038865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196401
|
||
|
||
Printed all double excitations greater than 0.037772
|
||
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= 0.841720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532582 14.492283
|
||
2 0.838690 22.821913
|
||
3 0.841723 22.904454
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.372850528654567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1434 %
|
||
|
||
Double Excitation Contribution : 99.8566 %
|
||
|
||
||T1||/||T2|| : 0.0379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.017537 |
|
||
| 2 3 | 2 2 | 16 | | -0.020189 |
|
||
| 3 2 | 1 2 | 9 | | -0.017537 |
|
||
| 3 2 | 2 2 | 10 | | -0.020189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.007573
|
||
|
||
Printed all double excitations greater than 0.199857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4014 %
|
||
|
||
Double Excitation Contribution : 3.5986 %
|
||
|
||
||T1||/||T2|| : 5.1758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694259 |
|
||
| 3 2 | 1 2 | 9 | | -0.694259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196368
|
||
|
||
Printed all double excitations greater than 0.037940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4332 %
|
||
|
||
Double Excitation Contribution : 3.5668 %
|
||
|
||
||T1||/||T2|| : 5.1996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694274 |
|
||
| 3 2 | 1 2 | 9 | | 0.694274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038535 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038535 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.038865 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.038865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196401
|
||
|
||
Printed all double excitations greater than 0.037772
|
||
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= 0.838690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532757 14.497069
|
||
2 0.838693 22.821984
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.375881257698040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1435 %
|
||
|
||
Double Excitation Contribution : 99.8565 %
|
||
|
||
||T1||/||T2|| : 0.0379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.017547 |
|
||
| 2 3 | 2 2 | 16 | | -0.020194 |
|
||
| 3 2 | 1 2 | 9 | | -0.017547 |
|
||
| 3 2 | 2 2 | 10 | | -0.020194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.007576
|
||
|
||
Printed all double excitations greater than 0.199856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4014 %
|
||
|
||
Double Excitation Contribution : 3.5986 %
|
||
|
||
||T1||/||T2|| : 5.1758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694259 |
|
||
| 3 2 | 1 2 | 9 | | -0.694259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196368
|
||
|
||
Printed all double excitations greater than 0.037940
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.532757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547712 14.904006
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547089 14.887046
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547115 14.887760
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.667458652848438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1632 %
|
||
|
||
Double Excitation Contribution : 99.8368 %
|
||
|
||
||T1||/||T2|| : 0.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.019470 |
|
||
| 2 3 | 2 2 | 16 | | -0.020861 |
|
||
| 3 2 | 1 2 | 9 | | -0.019470 |
|
||
| 3 2 | 2 2 | 10 | | -0.020861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.967024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.008080
|
||
|
||
Printed all double excitations greater than 0.199837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4758423652 12.9483294230
|
||
2 0.8033359498 21.8598831809
|
||
3 0.8411927745 22.8900197829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.738731402457120
|
||
@@ 4 2 -459.411237817818687
|
||
@@ 4 3 -459.373380993112903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1846 % / 99.4222 %
|
||
|
||
||T1||/||T2|| : 0.0628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.029247 |
|
||
| 2 3 | 2 2 | 16 | | 0.033308 |
|
||
| 3 2 | 1 2 | 9 | | -0.029247 |
|
||
| 3 2 | 2 2 | 10 | | -0.033308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.012541
|
||
|
||
|
||
Printed all double excitations greater than 0.199606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 0.7373 %
|
||
|
||
||T1||/||T2|| : 10.8504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702935 |
|
||
| 3 2 | 1 2 | 9 | | 0.702935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019321 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019237 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019321 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019237 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018769 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 9.2765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.702971 |
|
||
| 3 2 | 1 2 | 9 | | 0.702971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021436
|
||
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= 0.841193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476008 12.952834
|
||
2 0.803338 21.859932
|
||
3 0.841195 22.890076
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.373378924919052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1847 % / 99.4216 %
|
||
|
||
||T1||/||T2|| : 0.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.029283 |
|
||
| 2 3 | 2 2 | 16 | | 0.033319 |
|
||
| 3 2 | 1 2 | 9 | | -0.029283 |
|
||
| 3 2 | 2 2 | 10 | | -0.033319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.012550
|
||
|
||
|
||
Printed all double excitations greater than 0.199606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 0.7373 %
|
||
|
||
||T1||/||T2|| : 10.8504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702935 |
|
||
| 3 2 | 1 2 | 9 | | 0.702935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019321 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019237 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019321 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019237 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018769 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 9.2765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.702971 |
|
||
| 3 2 | 1 2 | 9 | | 0.702971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021436
|
||
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= 0.803338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478235 13.013429
|
||
2 0.803376 21.860964
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.411198115684044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1860 % / 99.4125 %
|
||
|
||
||T1||/||T2|| : 0.0635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.029732 |
|
||
| 2 3 | 2 2 | 16 | | 0.033499 |
|
||
| 3 2 | 1 2 | 9 | | -0.029732 |
|
||
| 3 2 | 2 2 | 10 | | -0.033499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.012672
|
||
|
||
|
||
Printed all double excitations greater than 0.199598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 0.7366 %
|
||
|
||
||T1||/||T2|| : 10.8559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702938 |
|
||
| 3 2 | 1 2 | 9 | | 0.702938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019314 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019217 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019314 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019217 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018760 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018345
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493863 13.438708
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493229 13.421444
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493255 13.422147
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.721318937861895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1947 % / 99.3441 %
|
||
|
||
||T1||/||T2|| : 0.0681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.033206 |
|
||
| 2 3 | 2 2 | 16 | | 0.034678 |
|
||
| 3 2 | 1 2 | 9 | | -0.033206 |
|
||
| 3 2 | 2 2 | 10 | | -0.034678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.964725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.013583
|
||
|
||
|
||
Printed all double excitations greater than 0.199538
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
Total MP2 energy: -460.1923272082
|
||
Total CC2 energy: -460.1933116289
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3690316 | 10.04186 | 80993.085 | 97.64 |
|
||
| ^1A1 | 2 | 0.6958103 | 18.93396 | 152712.703 | 89.43 |
|
||
| ^1A1 | 3 | 0.7994909 | 21.75525 | 175467.972 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1833495 | 4.98919 | 40240.557 | 99.65 |
|
||
| ^3A1 | 2 | 0.6405450 | 17.43012 | 140583.386 | 98.66 |
|
||
| ^3A1 | 3 | 0.7095035 | 19.30657 | 155718.028 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1747234 | 4.75447 | 38347.362 | 95.79 |
|
||
| ^1B1 | 2 | 0.6704291 | 18.24330 | 147142.175 | 93.82 |
|
||
| ^1B1 | 3 | 0.8217403 | 22.36069 | 180351.144 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1534964 | 4.17685 | 33688.556 | 99.02 |
|
||
| ^3B1 | 2 | 0.6609112 | 17.98431 | 145053.248 | 98.01 |
|
||
| ^3B1 | 3 | 0.7846113 | 21.35036 | 172202.281 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1747234 | 4.75447 | 38347.362 | 95.79 |
|
||
| ^1B2 | 2 | 0.6704291 | 18.24330 | 147142.175 | 93.82 |
|
||
| ^1B2 | 3 | 0.8217403 | 22.36069 | 180351.144 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1534964 | 4.17685 | 33688.556 | 99.02 |
|
||
| ^3B2 | 2 | 0.6609112 | 17.98431 | 145053.248 | 98.01 |
|
||
| ^3B2 | 3 | 0.7846113 | 21.35036 | 172202.281 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8494894 | 23.11578 | 186441.379 | 98.46 |
|
||
| ^1A2 | 2 | 0.8503886 | 23.14025 | 186638.724 | 98.26 |
|
||
| ^1A2 | 3 | 0.9664030 | 26.29716 | 212100.931 | 98.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8114730 | 22.08130 | 178097.727 | 99.61 |
|
||
| ^3A2 | 2 | 0.8524786 | 23.19712 | 187097.433 | 99.49 |
|
||
| ^3A2 | 3 | 0.9260251 | 25.19842 | 203239.010 | 99.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8242799789
|
||
2 ^1A1 -459.4975013496
|
||
3 ^1A1 -459.3938207168
|
||
1 ^3A1 -460.0099621591
|
||
2 ^3A1 -459.5527665866
|
||
3 ^3A1 -459.4838080809
|
||
1 ^1B1 -460.0185881878
|
||
2 ^1B1 -459.5228825445
|
||
3 ^1B1 -459.3715713477
|
||
1 ^3B1 -460.0398152708
|
||
2 ^3B1 -459.5324003938
|
||
3 ^3B1 -459.4087002981
|
||
1 ^1B2 -460.0185881878
|
||
2 ^1B2 -459.5228825445
|
||
3 ^1B2 -459.3715713477
|
||
1 ^3B2 -460.0398152708
|
||
2 ^3B2 -459.5324003938
|
||
3 ^3B2 -459.4087002981
|
||
1 ^1A2 -459.3438221945
|
||
2 ^1A2 -459.3429230220
|
||
3 ^1A2 -459.2269086724
|
||
1 ^3A2 -459.3818386694
|
||
2 ^3A2 -459.3408329910
|
||
3 ^3A2 -459.2672865556
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
Total RSTAR energy: -460.1933116289
|
||
Total CCSD energy: -460.2109573458
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3674521 | 9.99888 | 80646.409 | 94.85 |
|
||
| ^1A1 | 2 | 0.5902320 | 16.06103 | 129540.941 | 54.88 |
|
||
| ^1A1 | 3 | 0.6831372 | 18.58911 | 149931.293 | 10.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1861941 | 5.06660 | 40864.879 | 99.52 |
|
||
| ^3A1 | 2 | 0.6061456 | 16.49406 | 133033.591 | 95.92 |
|
||
| ^3A1 | 3 | 0.7091048 | 19.29572 | 155630.522 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1647892 | 4.48414 | 36167.039 | 90.02 |
|
||
| ^1B1 | 2 | 0.6092610 | 16.57884 | 133717.342 | 14.12 |
|
||
| ^1B1 | 3 | 0.6720115 | 18.28636 | 147489.482 | 80.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1485241 | 4.04155 | 32597.279 | 97.88 |
|
||
| ^3B1 | 2 | 0.5598499 | 15.23429 | 122872.848 | 24.95 |
|
||
| ^3B1 | 3 | 0.6610567 | 17.98827 | 145085.178 | 96.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1647892 | 4.48414 | 36167.039 | 90.02 |
|
||
| ^1B2 | 2 | 0.6092610 | 16.57884 | 133717.342 | 14.12 |
|
||
| ^1B2 | 3 | 0.6720115 | 18.28636 | 147489.482 | 80.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1485241 | 4.04155 | 32597.279 | 97.88 |
|
||
| ^3B2 | 2 | 0.5598499 | 15.23429 | 122872.848 | 24.95 |
|
||
| ^3B2 | 3 | 0.6610567 | 17.98827 | 145085.178 | 96.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6374351 | 17.34549 | 139900.829 | 0.38 |
|
||
| ^1A2 | 2 | 0.8412166 | 22.89067 | 184625.709 | 96.71 |
|
||
| ^1A2 | 3 | 0.8444797 | 22.97946 | 185341.862 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5818713 | 15.83352 | 127705.993 | 1.08 |
|
||
| ^3A2 | 2 | 0.8060202 | 21.93293 | 176900.983 | 99.26 |
|
||
| ^3A2 | 3 | 0.8439385 | 22.96474 | 185223.099 | 99.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8435052682
|
||
2 ^1A1 -459.6207253844
|
||
3 ^1A1 -459.5278201015
|
||
1 ^3A1 -460.0247632541
|
||
2 ^3A1 -459.6048116997
|
||
3 ^3A1 -459.5018525063
|
||
1 ^1B1 -460.0461681886
|
||
2 ^1B1 -459.6016963024
|
||
3 ^1B1 -459.5389458139
|
||
1 ^3B1 -460.0624332138
|
||
2 ^3B1 -459.6511074504
|
||
3 ^3B1 -459.5499006266
|
||
1 ^1B2 -460.0461681886
|
||
2 ^1B2 -459.6016963024
|
||
3 ^1B2 -459.5389458139
|
||
1 ^3B2 -460.0624332138
|
||
2 ^3B2 -459.6511074504
|
||
3 ^3B2 -459.5499006266
|
||
1 ^1A2 -459.5735222618
|
||
2 ^1A2 -459.3697407095
|
||
3 ^1A2 -459.3664776780
|
||
1 ^3A2 -459.6290860243
|
||
2 ^3A2 -459.4049371515
|
||
3 ^3A2 -459.3670188010
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
Total RSTAR energy: -460.2109573458
|
||
Total CC3 energy: -460.2145737677
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3635071 | 9.89153 | 79780.577 | 94.05 |
|
||
| ^1A1 | 2 | 0.5468473 | 14.88047 | 120019.117 | 32.97 |
|
||
| ^1A1 | 3 | 0.6339424 | 17.25045 | 139134.265 | 20.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1871142 | 5.09164 | 41066.810 | 99.49 |
|
||
| ^3A1 | 2 | 0.6009979 | 16.35399 | 131903.799 | 95.06 |
|
||
| ^3A1 | 3 | 0.7078495 | 19.26156 | 155354.996 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1596205 | 4.34349 | 35032.649 | 87.97 |
|
||
| ^1B1 | 2 | 0.5595393 | 15.22584 | 122804.676 | 11.15 |
|
||
| ^1B1 | 3 | 0.6626737 | 18.03227 | 145440.072 | 85.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1449840 | 3.94521 | 31820.306 | 97.44 |
|
||
| ^3B1 | 2 | 0.5085222 | 13.83759 | 111607.727 | 24.57 |
|
||
| ^3B1 | 3 | 0.6545362 | 17.81084 | 143654.083 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1596205 | 4.34349 | 35032.649 | 87.97 |
|
||
| ^1B2 | 2 | 0.5595393 | 15.22584 | 122804.676 | 11.15 |
|
||
| ^1B2 | 3 | 0.6626737 | 18.03227 | 145440.072 | 85.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1449840 | 3.94521 | 31820.306 | 97.44 |
|
||
| ^3B2 | 2 | 0.5085222 | 13.83759 | 111607.727 | 24.57 |
|
||
| ^3B2 | 3 | 0.6545362 | 17.81084 | 143654.083 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5471151 | 14.88776 | 120077.887 | 0.16 |
|
||
| ^1A2 | 2 | 0.8386925 | 22.82198 | 184071.728 | 96.40 |
|
||
| ^1A2 | 3 | 0.8417232 | 22.90445 | 184736.896 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4932548 | 13.42215 | 108256.921 | 0.46 |
|
||
| ^3A2 | 2 | 0.8033757 | 21.86096 | 176320.573 | 99.16 |
|
||
| ^3A2 | 3 | 0.8411948 | 22.89008 | 184620.926 | 98.85 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8510667071
|
||
2 ^1A1 -459.6677264278
|
||
3 ^1A1 -459.5806314042
|
||
1 ^3A1 -460.0274596098
|
||
2 ^3A1 -459.6135758308
|
||
3 ^3A1 -459.5067243153
|
||
1 ^1B1 -460.0549532745
|
||
2 ^1B1 -459.6550344871
|
||
3 ^1B1 -459.5519000324
|
||
1 ^3B1 -460.0695897862
|
||
2 ^3B1 -459.7060515419
|
||
3 ^3B1 -459.5600375978
|
||
1 ^1B2 -460.0549532745
|
||
2 ^1B2 -459.6550344871
|
||
3 ^1B2 -459.5519000324
|
||
1 ^3B2 -460.0695897862
|
||
2 ^3B2 -459.7060515419
|
||
3 ^3B2 -459.5600375978
|
||
1 ^1A2 -459.6674586528
|
||
2 ^1A2 -459.3758812577
|
||
3 ^1A2 -459.3728505287
|
||
1 ^3A2 -459.7213189379
|
||
2 ^3A2 -459.4111981157
|
||
3 ^3A2 -459.3733789249
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 412.034 133.237
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:24:11 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 minutes 52 seconds
|
||
Total wall time used in DALTON: 2 minutes 13 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:24:11 2020
|
||
Host name : nazare094.cluster
|