8084 lines
320 KiB
Plaintext
8084 lines
320 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,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
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)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
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 08:09:55 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-FC
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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
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| 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
|
||
|
||
|
||
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
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||
.CC
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||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
5 0
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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||
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BASIS
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||
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 2.800
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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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||
*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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|
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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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
|
||
@ 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 0.07843720 Isotope 1
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||
1 : 0.00000000 0.00000000 -2.72156280 Isotope 1
|
||
|
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The following elements were found: X Y
|
||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
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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
|
||
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 -2.7215627969
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031
|
||
|
||
|
||
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 : 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.150621 0.000000 1.000000 0.000000
|
||
IC 2.150621 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 234992.18 MHz ( 7.838495 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 6.071428571429 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 -1.38813034 -3.52827518 -11.76905917
|
||
|
||
|
||
|
||
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: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-104.884288 -10.685276 -8.072520 -2.445829 -0.685549
|
||
-0.301842 -0.222224 -0.158249 -0.020371
|
||
|
||
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 08:09:55 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
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -460.008152154 1.01D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003797
|
||
@ MULPOP H 0.06; Cl -0.06;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.065771017 2.08D-01 -5.76D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000109
|
||
@ MULPOP H 0.15; Cl -0.15;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.069875531 5.87D-02 -4.10D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.000836
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.070306954 1.49D-02 -4.31D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000628
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.070348562 2.93D-03 -4.16D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000651
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.070350011 6.89D-04 -1.45D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000655
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.070350062 6.93D-05 -5.09D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000657
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.070350063 1.02D-05 -6.60D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000657
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.070350063 9.76D-07 -1.21D-11 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.070350062543 9.76D-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 -104.85541632 -10.57369917 -8.04210206 -1.08307698 -0.57805513
|
||
0.09222506 0.51581971 0.72131630 0.84043951 0.98464993
|
||
1.19374136 2.15810511 3.18757071
|
||
|
||
2 B1 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996
|
||
|
||
|
||
3 B2 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996
|
||
|
||
|
||
4 A2 0.98464993
|
||
|
||
E(LUMO) : 0.09222506 au (symmetry 1)
|
||
- E(HOMO) : -0.46725152 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.55947658 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.070350062543
|
||
@ Nuclear repulsion: 6.071428571429
|
||
@ Electronic energy: -466.141778633971
|
||
|
||
@ Final gradient norm: 0.000000975550
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:09:55 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 0.0001 0.0006 -0.2125 -0.6067 -0.4643 1.8791
|
||
2 H :s 0.0000 0.0006 -0.0006 0.0852 0.1484 -0.9499 -2.1108
|
||
3 H :pz -0.0000 -0.0002 0.0003 -0.0208 -0.0351 0.0050 0.0123
|
||
4 Cl :s -1.0000 -0.0000 -0.0000 0.0005 -0.0016 -0.0119 0.0060
|
||
5 Cl :s -0.0001 1.0013 -0.0045 0.0061 -0.0040 -0.0664 0.0319
|
||
6 Cl :s -0.0008 0.0085 0.0025 -0.9416 0.2300 0.1448 0.0373
|
||
7 Cl :s -0.0002 0.0014 -0.0007 0.0020 0.0989 0.6033 0.1275
|
||
8 Cl :pz 0.0000 -0.0051 -1.0001 -0.0030 -0.0064 0.0081 -0.0116
|
||
9 Cl :pz -0.0000 -0.0011 -0.0000 0.0525 0.7468 -0.5111 0.1170
|
||
10 Cl :pz 0.0000 0.0011 0.0011 -0.0143 -0.0595 -0.4906 0.0399
|
||
11 Cl :dxx 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768
|
||
12 Cl :dyy 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768
|
||
13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0079 -0.0366 -0.0428 0.2148
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.0334 0.4238 -0.0000 1.2343 0.7087 0.1807
|
||
2 H :s 0.1036 -1.3944 0.0000 -0.6425 0.2734 -0.3842
|
||
3 H :pz 0.1183 -0.1965 0.0000 -0.2362 1.2744 0.1807
|
||
4 Cl :s -0.1083 -0.1597 0.0000 0.0618 0.0529 0.0050
|
||
5 Cl :s -0.6950 -1.0358 0.0000 0.4014 0.3139 0.6575
|
||
6 Cl :s -1.6968 -2.3820 0.0000 0.9100 0.3779 3.7346
|
||
7 Cl :s 2.4125 3.9101 -0.0000 -1.4066 -1.4432 0.2252
|
||
8 Cl :pz -0.1404 0.1252 -0.0000 -0.0929 0.0403 0.0245
|
||
9 Cl :pz -1.3401 1.1004 -0.0000 -0.7364 0.5626 0.1984
|
||
10 Cl :pz 1.5826 -1.7166 0.0000 1.0699 0.3050 -0.2566
|
||
11 Cl :dxx -0.1553 -0.1135 -0.5000 0.3063 0.2938 -1.0347
|
||
12 Cl :dyy -0.1553 -0.1135 0.5000 0.3063 0.2938 -1.0347
|
||
13 Cl :dzz -0.1407 -0.3152 0.0000 -0.3942 -0.3759 -1.0833
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0000 -0.0179 0.0393 -0.3072 0.9885
|
||
2 Cl :px -0.9999 0.0009 -0.1909 -0.0155 0.0244
|
||
3 Cl :px 0.0029 -0.9706 -1.8107 -0.0993 0.1220
|
||
4 Cl :px -0.0009 -0.0305 2.0532 0.1857 -0.3134
|
||
5 Cl :dxz 0.0002 0.0123 -0.0335 0.8987 0.4747
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0000 -0.0179 0.0393 -0.3072 0.9885
|
||
2 Cl :py -0.9999 0.0009 -0.1909 -0.0155 0.0244
|
||
3 Cl :py 0.0029 -0.9706 -1.8107 -0.0993 0.1220
|
||
4 Cl :py -0.0009 -0.0305 2.0532 0.1857 -0.3134
|
||
5 Cl :dyz 0.0002 0.0123 -0.0335 0.8987 0.4747
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:09:55 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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8554
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5737
|
||
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0421
|
||
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0389
|
||
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0389
|
||
In total frozen-core per symmetry-class: 3 1 1 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.2202498957909711
|
||
Iter. 1: Coupled cluster CC2 energy : -460.2202405431384022
|
||
Iter. 2: Coupled cluster CC2 energy : -460.2207849764824346
|
||
Iter. 3: Coupled cluster CC2 energy : -460.2208361520313815
|
||
Iter. 4: Coupled cluster CC2 energy : -460.2208357743464262
|
||
Iter. 5: Coupled cluster CC2 energy : -460.2208357406891537
|
||
Iter. 6: Coupled cluster CC2 energy : -460.2208357563834511
|
||
Iter. 7: Coupled cluster CC2 energy : -460.2208357501324940
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.220835750132
|
||
Final 2-norm of the CC vector function: 1.94865767D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0703500625
|
||
|
||
Total MP2 energy: -460.2202498958
|
||
|
||
Total CC2 energy: -460.2208357501
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.303
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4279455550 11.6449909185
|
||
2 0.7710285662 20.9807545513
|
||
3 0.8048857940 21.9020565870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.792890195116854
|
||
@@ 1 2 -459.449807183949417
|
||
@@ 1 3 -459.415949956083296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6771 %
|
||
|
||
Double Excitation Contribution : 2.3229 %
|
||
|
||
||T1||/||T2|| : 6.4846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.976846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.034497 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.037100 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.059142 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.039656 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.036724 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.036724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.197663
|
||
|
||
Printed all double excitations greater than 0.030482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0288 %
|
||
|
||
Double Excitation Contribution : 8.9712 %
|
||
|
||
||T1||/||T2|| : 3.1854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.922301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.113246 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.090451 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.083389 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.060616 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067434 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067434 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067435 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.060619 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.190818
|
||
|
||
Printed all double excitations greater than 0.059904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9203 %
|
||
|
||
Double Excitation Contribution : 3.0797 %
|
||
|
||
||T1||/||T2|| : 5.6099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.945734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.037890 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.091651 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.038169 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.049948 |
|
||
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.036308 |
|
||
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.036308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.196896
|
||
|
||
Printed all double excitations greater than 0.035098
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2776724431 7.5558515348
|
||
2 0.6945026880 18.8983794773
|
||
3 0.7050453574 19.1852601062
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.943163306992687
|
||
@@ 1 2 -459.526333062158415
|
||
@@ 1 3 -459.515790392711153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.2976 %
|
||
|
||
||T1||/||T2|| : 15.7166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.970129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.017125 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.018249 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.013371 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.016150 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.016150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199596
|
||
|
||
|
||
Printed all double excitations greater than 0.012700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0791 % / 0.5814 %
|
||
|
||
||T1||/||T2|| : 12.2646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.613627 |
|
||
| 1 1 | 2 2 | 10 | | 0.688601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.018254 |
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.016796 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.017350 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.017350 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.017350 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.017350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9233
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.016253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1446 % / 0.7587 %
|
||
|
||
||T1||/||T2|| : 10.4742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.611868 |
|
||
| 1 1 | 2 2 | 10 | | 0.659110 |
|
||
| 2 2 | 1 1 | 17 | | 0.202065 |
|
||
| 3 3 | 1 1 | 20 | | 0.202065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.023439 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.019127 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.032469 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.019223 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.019223 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.019504 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.019504 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.019504 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.019504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2378571225 6.4724215471
|
||
2 0.6467380955 17.5986387994
|
||
3 0.8213409429 22.3498239637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.982978627643377
|
||
@@ 2 2 -459.574097654650132
|
||
@@ 2 3 -459.399494807265512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7676 %
|
||
|
||
Double Excitation Contribution : 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.4715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.974529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.104359 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.040471 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.038318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196741
|
||
|
||
Printed all double excitations greater than 0.035958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9350 %
|
||
|
||
Double Excitation Contribution : 4.0650 %
|
||
|
||
||T1||/||T2|| : 4.8580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.969074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.054322 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.112893 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.057986 |
|
||
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.042309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195893
|
||
|
||
Printed all double excitations greater than 0.040324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8398 %
|
||
|
||
Double Excitation Contribution : 2.1602 %
|
||
|
||
||T1||/||T2|| : 6.7299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.983917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.037105 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030492 |
|
||
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.033787 |
|
||
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.029708 |
|
||
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036340 |
|
||
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034039 |
|
||
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
Printed all double excitations greater than 0.029396
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2137207689 5.8156379569
|
||
2 0.6280698413 17.0906497622
|
||
3 0.7886247733 21.4595717043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.007114981206030
|
||
@@ 2 2 -459.592765908837066
|
||
@@ 2 3 -459.432210976811064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1662 % / 0.6432 %
|
||
|
||
||T1||/||T2|| : 11.0697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.982051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.043969 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199189
|
||
|
||
|
||
Printed all double excitations greater than 0.017994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3600 % / 0.8783 %
|
||
|
||
||T1||/||T2|| : 8.9306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.974976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.023063 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.044601 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.053263 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.027742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1387 % / 0.4461 %
|
||
|
||
||T1||/||T2|| : 13.0383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.978190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.021993 |
|
||
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016212 |
|
||
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.016158 |
|
||
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.016158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.015295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2378571225 6.4724215471
|
||
2 0.6467380955 17.5986387994
|
||
3 0.8213409429 22.3498239637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.982978627643377
|
||
@@ 3 2 -459.574097654650132
|
||
@@ 3 3 -459.399494807265512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7676 %
|
||
|
||
Double Excitation Contribution : 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.4715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.974529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.040471 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.104359 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.038318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196741
|
||
|
||
Printed all double excitations greater than 0.035958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9350 %
|
||
|
||
Double Excitation Contribution : 4.0650 %
|
||
|
||
||T1||/||T2|| : 4.8580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.969074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.112893 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057986 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.054322 |
|
||
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.042309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195893
|
||
|
||
Printed all double excitations greater than 0.040324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8398 %
|
||
|
||
Double Excitation Contribution : 2.1602 %
|
||
|
||
||T1||/||T2|| : 6.7299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.983917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.033787 |
|
||
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030492 |
|
||
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034039 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.037105 |
|
||
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.029708 |
|
||
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036340 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
Printed all double excitations greater than 0.029396
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2137207689 5.8156379569
|
||
2 0.6280698413 17.0906497622
|
||
3 0.7886247733 21.4595717043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.007114981206030
|
||
@@ 3 2 -459.592765908837066
|
||
@@ 3 3 -459.432210976811064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1662 % / 0.6432 %
|
||
|
||
||T1||/||T2|| : 11.0697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.982051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.043969 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199189
|
||
|
||
|
||
Printed all double excitations greater than 0.017994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3600 % / 0.8783 %
|
||
|
||
||T1||/||T2|| : 8.9306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.974976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.044601 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.053263 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027742 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.023063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1387 % / 0.4461 %
|
||
|
||
||T1||/||T2|| : 13.0383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.978190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016212 |
|
||
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.016158 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.021993 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.016158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.015295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.120
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8520542417 23.1855753377
|
||
2 0.8531596529 23.2156551079
|
||
3 0.9430975231 25.6629890495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.368781508467748
|
||
@@ 4 2 -459.367676097218350
|
||
@@ 4 3 -459.277738226995609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5078 %
|
||
|
||
Double Excitation Contribution : 1.4922 %
|
||
|
||
||T1||/||T2|| : 8.1250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.701279 |
|
||
| 3 2 | 1 1 | 3 | | 0.701279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030657 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030657 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030657 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
Printed all double excitations greater than 0.024431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4545 %
|
||
|
||
Double Excitation Contribution : 1.5455 %
|
||
|
||
||T1||/||T2|| : 7.9815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.701201 |
|
||
| 3 2 | 1 1 | 3 | | 0.701201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030656 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030656 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.027967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
Printed all double excitations greater than 0.024864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3080 %
|
||
|
||
Double Excitation Contribution : 1.6920 %
|
||
|
||
||T1||/||T2|| : 7.6224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 7 | | -0.700011 |
|
||
| 3 2 | 2 1 | 4 | | 0.700011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.032278 |
|
||
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032278 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032278 |
|
||
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.032278 |
|
||
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.027985 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.027985 |
|
||
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.027985 |
|
||
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.027985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.198301
|
||
|
||
Printed all double excitations greater than 0.026016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.521
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8136835866 22.1414567004
|
||
2 0.8551281639 23.2692210164
|
||
3 0.9046618153 24.6171002365
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.407152163530668
|
||
@@ 4 2 -459.365707586242650
|
||
@@ 4 3 -459.316173934822928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0914 % / 0.2855 %
|
||
|
||
||T1||/||T2|| : 16.2584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703966 |
|
||
| 3 2 | 1 1 | 3 | | 0.703966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014255 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199623
|
||
|
||
|
||
Printed all double excitations greater than 0.012278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0859 % / 0.3646 %
|
||
|
||
||T1||/||T2|| : 14.8655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.704999 |
|
||
| 3 2 | 1 1 | 3 | | -0.704999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.014091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199549
|
||
|
||
|
||
Printed all double excitations greater than 0.013424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0900 % / 0.3123 %
|
||
|
||
||T1||/||T2|| : 15.7351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 7 | | 0.700761 |
|
||
| 3 2 | 2 1 | 4 | | 0.700761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.015342 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.015342 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.013636 |
|
||
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.013636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199597
|
||
|
||
|
||
Printed all double excitations greater than 0.012685
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2208357501324940
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2338844433392637
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2374541582486245
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2376940815058788
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2376947356980850
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2376832594036387
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2376842326010546
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2376841215837544
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2376840519812049
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2376840622500254
|
||
Iter. 10: Coupled cluster CCSD energy : -460.2376840693864892
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.237684069386
|
||
Final 2-norm of the CC vector function: 2.80465346D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0703500625
|
||
|
||
Total RSTAR energy: -460.2208357501
|
||
|
||
Total CCSD energy: -460.2376840694
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
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 0.4252782393 11.5724095646
|
||
2 0.6777505693 18.4425311411
|
||
3 0.7923551448 21.5610802752
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.812405830127886
|
||
@@ 1 2 -459.559933500037744
|
||
@@ 1 3 -459.445328924610521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9038 %
|
||
|
||
Double Excitation Contribution : 4.0962 %
|
||
|
||
||T1||/||T2|| : 4.8387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.966212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.043171 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.044081 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.103876 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054149 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.041318 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.041318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195861
|
||
|
||
Printed all double excitations greater than 0.040478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.8034 %
|
||
|
||
Double Excitation Contribution : 36.1966 %
|
||
|
||
||T1||/||T2|| : 1.3277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.761969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.131233 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.230830 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.172341 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.259360 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.259362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9030
|
||
|
||
Printed all single excitations greater than 0.159754
|
||
|
||
Printed all double excitations greater than 0.120327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.8278 %
|
||
|
||
Double Excitation Contribution : 32.1722 %
|
||
|
||
||T1||/||T2|| : 1.4520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.191944 |
|
||
| 1 1 | 2 2 | 10 | | 0.765154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.164115 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.226259 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.287367 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.287294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
Printed all single excitations greater than 0.164715
|
||
|
||
Printed all double excitations greater than 0.113441
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
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 0.2780494207 7.5661096159
|
||
2 0.6696304081 18.2215703146
|
||
3 0.6990360014 19.0217372111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.959634648690155
|
||
@@ 1 2 -459.568053661245699
|
||
@@ 1 3 -459.538648067971735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.4670 %
|
||
|
||
||T1||/||T2|| : 13.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.969272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020824 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023788 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019552 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1001 % / 2.9874 %
|
||
|
||
||T1||/||T2|| : 5.6026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.883572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.059896 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.039900 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.037856 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.037856 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.042014 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.048175 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.048175 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.042014 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.048175 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.048175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8953
|
||
|
||
|
||
Printed all single excitations greater than 0.196888
|
||
|
||
|
||
Printed all double excitations greater than 0.035143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1398 % / 0.8025 %
|
||
|
||
||T1||/||T2|| : 10.2530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.955728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023802 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.039031 |
|
||
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019767 |
|
||
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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 0.2307981816 6.2803379957
|
||
2 0.6384184772 17.3722504701
|
||
3 0.7426609724 20.2088330566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.006885887742328
|
||
@@ 2 2 -459.599265592176891
|
||
@@ 2 3 -459.495023097026888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4936 %
|
||
|
||
Double Excitation Contribution : 6.5064 %
|
||
|
||
||T1||/||T2|| : 3.7907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.956844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.175106 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.067738 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.055853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.193384
|
||
|
||
Printed all double excitations greater than 0.051015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4957 %
|
||
|
||
Double Excitation Contribution : 7.5043 %
|
||
|
||
||T1||/||T2|| : 3.5108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.948336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.061123 |
|
||
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057234 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072908 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.162672 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.076227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2240 %
|
||
|
||
Double Excitation Contribution : 91.7760 %
|
||
|
||
||T1||/||T2|| : 0.2993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.172968 |
|
||
| 1 2 | 2 1 | 8 | | -0.106018 |
|
||
| 1 2 | 3 1 | 9 | | -0.143782 |
|
||
| 1 2 | 6 1 | 12 | | 0.125052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.895155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.057355
|
||
|
||
Printed all double excitations greater than 0.191600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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 0.2101094034 5.7173677015
|
||
2 0.6221607736 16.9298558521
|
||
3 0.6901365613 18.7795711262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.027574666004853
|
||
@@ 2 2 -459.615523295739649
|
||
@@ 2 3 -459.547547508112359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 1.2671 %
|
||
|
||
||T1||/||T2|| : 8.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.978376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.074094 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027387 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3486 % / 1.7788 %
|
||
|
||
||T1||/||T2|| : 6.7828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.968150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.039954 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.043905 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.084647 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.033874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.197861
|
||
|
||
|
||
Printed all double excitations greater than 0.029171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.9548 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6514 % / 77.3938 %
|
||
|
||
||T1||/||T2|| : 0.5149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.234593 |
|
||
| 1 2 | 2 1 | 8 | | -0.177592 |
|
||
| 1 2 | 3 1 | 9 | | -0.215032 |
|
||
| 1 2 | 6 1 | 12 | | 0.246873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.823853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
|
||
Printed all single excitations greater than 0.091553
|
||
|
||
|
||
Printed all double excitations greater than 0.177815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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 0.2307981816 6.2803379957
|
||
2 0.6384184772 17.3722504701
|
||
3 0.7426609724 20.2088330566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.006885887742328
|
||
@@ 3 2 -459.599265592176891
|
||
@@ 3 3 -459.495023097026888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4936 %
|
||
|
||
Double Excitation Contribution : 6.5064 %
|
||
|
||
||T1||/||T2|| : 3.7907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.956844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.067738 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.175106 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.055853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.193384
|
||
|
||
Printed all double excitations greater than 0.051015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4957 %
|
||
|
||
Double Excitation Contribution : 7.5043 %
|
||
|
||
||T1||/||T2|| : 3.5108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.948336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.162672 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.076227 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.057234 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.061123 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2240 %
|
||
|
||
Double Excitation Contribution : 91.7760 %
|
||
|
||
||T1||/||T2|| : 0.2993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.172968 |
|
||
| 1 3 | 2 1 | 9 | | -0.106018 |
|
||
| 1 3 | 3 1 | 10 | | -0.143782 |
|
||
| 1 3 | 6 1 | 13 | | 0.125052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.895155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.057355
|
||
|
||
Printed all double excitations greater than 0.191600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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 0.2101094034 5.7173677015
|
||
2 0.6221607736 16.9298558521
|
||
3 0.6901365613 18.7795711262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.027574666004853
|
||
@@ 3 2 -459.615523295739649
|
||
@@ 3 3 -459.547547508112302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 1.2671 %
|
||
|
||
||T1||/||T2|| : 8.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.978376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.074094 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027387 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3486 % / 1.7788 %
|
||
|
||
||T1||/||T2|| : 6.7828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.968150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.043905 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.084647 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033874 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.039954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.197861
|
||
|
||
|
||
Printed all double excitations greater than 0.029171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.9548 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6514 % / 77.3938 %
|
||
|
||
||T1||/||T2|| : 0.5149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.234593 |
|
||
| 1 3 | 2 1 | 9 | | -0.177592 |
|
||
| 1 3 | 3 1 | 10 | | -0.215032 |
|
||
| 1 3 | 6 1 | 13 | | 0.246873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.823853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
|
||
Printed all single excitations greater than 0.091553
|
||
|
||
|
||
Printed all double excitations greater than 0.177815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
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 0.7313133824 19.9000494268
|
||
2 0.8441965295 22.9717561142
|
||
3 0.8480473503 23.0765422769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.506370686970797
|
||
@@ 4 2 -459.393487539839043
|
||
@@ 4 3 -459.389636719099542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2094 %
|
||
|
||
Double Excitation Contribution : 98.7906 %
|
||
|
||
||T1||/||T2|| : 0.1106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.066448 |
|
||
| 2 3 | 2 1 | 7 | | -0.040265 |
|
||
| 3 2 | 1 1 | 3 | | -0.066448 |
|
||
| 3 2 | 2 1 | 4 | | -0.040265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.933907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.021995
|
||
|
||
Printed all double excitations greater than 0.198787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8617 %
|
||
|
||
Double Excitation Contribution : 3.1383 %
|
||
|
||
||T1||/||T2|| : 5.5556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.695727 |
|
||
| 3 2 | 1 1 | 3 | | 0.695727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038798 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038798 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038798 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196837
|
||
|
||
Printed all double excitations greater than 0.035431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6538 %
|
||
|
||
Double Excitation Contribution : 3.3462 %
|
||
|
||
||T1||/||T2|| : 5.3744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.694472 |
|
||
| 3 2 | 1 1 | 3 | | 0.694472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037128 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037128 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.071016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
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 0.6762274296 18.4010844000
|
||
2 0.8087881216 22.0082443201
|
||
3 0.8471063951 23.0509375825
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.561456639792311
|
||
@@ 4 2 -459.428895947830654
|
||
@@ 4 3 -459.390577674331951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3491 % / 97.0959 %
|
||
|
||
||T1||/||T2|| : 0.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.093977 |
|
||
| 2 3 | 2 1 | 7 | | -0.062607 |
|
||
| 3 2 | 1 1 | 3 | | 0.093977 |
|
||
| 3 2 | 2 1 | 4 | | 0.062607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.925899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.031969
|
||
|
||
|
||
Printed all double excitations greater than 0.197428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0998 % / 0.5910 %
|
||
|
||
||T1||/||T2|| : 11.9894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703275 |
|
||
| 3 2 | 1 1 | 3 | | 0.703275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018589 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.016624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1369 % / 0.8210 %
|
||
|
||
||T1||/||T2|| : 10.1687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703149 |
|
||
| 3 2 | 1 1 | 3 | | -0.703149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.025474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199040
|
||
|
||
|
||
Printed all double excitations greater than 0.019574
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2376840693864892
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2401337487167439
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2403458394844620
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2404353378255450
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2404388028166409
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2404367987505793
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2404361858615971
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2404360370626932
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2404360508946297
|
||
Iter. 9: Coupled cluster CC3 energy : -460.2404360538407673
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.240436053841
|
||
Final 2-norm of the CC vector function: 1.12026916D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0703500625
|
||
|
||
Total RSTAR energy: -460.2376840694
|
||
|
||
Total CC3 energy: -460.2404360538
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
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= 0.792355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4218010059 11.4777892315
|
||
2 0.6369967910 17.3335644200
|
||
3 0.6377591150 17.3543083104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.818635047946543
|
||
@@ 1 2 -459.603439262854465
|
||
@@ 1 3 -459.602676938888862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3111 %
|
||
|
||
Double Excitation Contribution : 4.6889 %
|
||
|
||
||T1||/||T2|| : 4.5085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.963311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049910 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046540 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.118347 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056902 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043330 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195255
|
||
|
||
Printed all double excitations greater than 0.043308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.9275 %
|
||
|
||
Double Excitation Contribution : 60.0725 %
|
||
|
||
||T1||/||T2|| : 0.8153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.596397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.269995 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.164252 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.417343 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.417003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8965
|
||
|
||
Printed all single excitations greater than 0.126376
|
||
|
||
Printed all double excitations greater than 0.155013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6360 %
|
||
|
||
Double Excitation Contribution : 99.3640 %
|
||
|
||
||T1||/||T2|| : 0.0800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 17 | | 0.040619 |
|
||
| 2 2 | 2 1 | 18 | | 0.039047 |
|
||
| 3 3 | 1 1 | 20 | | -0.040522 |
|
||
| 3 3 | 2 1 | 21 | | -0.038976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.647249 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.646731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9184
|
||
|
||
Printed all single excitations greater than 0.015950
|
||
|
||
Printed all double excitations greater than 0.199363
|
||
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= 0.637759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422094 11.485754
|
||
2 0.640563 17.430603
|
||
3 0.644399 17.534984
|
||
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= 0.644399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422084 11.485480
|
||
2 0.640424 17.426818
|
||
3 0.644139 17.527924
|
||
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= 0.644139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422084 11.485490
|
||
2 0.640428 17.426919
|
||
3 0.644148 17.528171
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.596287592307704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3492 %
|
||
|
||
Double Excitation Contribution : 4.6508 %
|
||
|
||
||T1||/||T2|| : 4.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.963504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049395 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046395 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.117458 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056788 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043221 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
Printed all double excitations greater than 0.043131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.6445 %
|
||
|
||
Double Excitation Contribution : 58.3555 %
|
||
|
||
||T1||/||T2|| : 0.8448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.609522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.269115 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.166307 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.406231 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.406234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8953
|
||
|
||
Printed all single excitations greater than 0.129065
|
||
|
||
Printed all double excitations greater than 0.152782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6848 %
|
||
|
||
Double Excitation Contribution : 99.3152 %
|
||
|
||
||T1||/||T2|| : 0.0830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 17 | | 0.042804 |
|
||
| 2 2 | 2 1 | 18 | | 0.039738 |
|
||
| 3 3 | 1 1 | 20 | | -0.042805 |
|
||
| 3 3 | 2 1 | 21 | | -0.039739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.645162 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.645166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9161
|
||
|
||
Printed all single excitations greater than 0.016550
|
||
|
||
Printed all double excitations greater than 0.199314
|
||
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= 0.640428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422089 11.485638
|
||
2 0.640499 17.428870
|
||
|
||
Converged root to diff. -0.000072 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.599936862963602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3494 %
|
||
|
||
Double Excitation Contribution : 4.6506 %
|
||
|
||
||T1||/||T2|| : 4.5280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.963506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049392 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046394 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.117453 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056787 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043221 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
Printed all double excitations greater than 0.043130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.6582 %
|
||
|
||
Double Excitation Contribution : 58.3418 %
|
||
|
||
||T1||/||T2|| : 0.8450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.609631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.269066 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.166302 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.406151 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.406154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8953
|
||
|
||
Printed all single excitations greater than 0.129086
|
||
|
||
Printed all double excitations greater than 0.152764
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.422089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422457 11.495636
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.422457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422456 11.495623
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.817979652236204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3968 %
|
||
|
||
Double Excitation Contribution : 4.6032 %
|
||
|
||
||T1||/||T2|| : 4.5523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.963746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.048823 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046225 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.116286 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056630 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043082 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195343
|
||
|
||
Printed all double excitations greater than 0.042910
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
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= 0.699036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2778519023 7.5607348664
|
||
2 0.6657831782 18.1168818626
|
||
3 0.6977369660 18.9863886605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.962584151559270
|
||
@@ 1 2 -459.574652875638265
|
||
@@ 1 3 -459.542699087797132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 0.5063 %
|
||
|
||
||T1||/||T2|| : 12.6550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.969348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022939 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025180 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020223 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.015755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 3.6063 %
|
||
|
||
||T1||/||T2|| : 5.0844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.883436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069652 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.045416 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.041194 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.041194 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044021 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.052868 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.052868 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044021 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.052868 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.052868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8977
|
||
|
||
|
||
Printed all single excitations greater than 0.196240
|
||
|
||
|
||
Printed all double excitations greater than 0.038596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1568 % / 0.9246 %
|
||
|
||
||T1||/||T2|| : 9.5642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.953899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026150 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020798
|
||
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= 0.697737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277852 7.560742
|
||
2 0.665783 18.116865
|
||
3 0.697737 18.986393
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.542698918931194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 0.5063 %
|
||
|
||
||T1||/||T2|| : 12.6550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.969348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022939 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025180 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020223 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.015755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 3.6063 %
|
||
|
||
||T1||/||T2|| : 5.0844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.883441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069652 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.045418 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.041195 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.041195 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044021 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.052868 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.052868 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044021 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.052868 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.052868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8977
|
||
|
||
|
||
Printed all single excitations greater than 0.196240
|
||
|
||
|
||
Printed all double excitations greater than 0.038597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1568 % / 0.9245 %
|
||
|
||
||T1||/||T2|| : 9.5644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.953904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026150 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020798
|
||
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= 0.665783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277863 7.561024
|
||
2 0.665842 18.118492
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.574593712511216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 0.5061 %
|
||
|
||
||T1||/||T2|| : 12.6571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.969350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022924 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025177 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020221 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.015752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 3.6000 %
|
||
|
||
||T1||/||T2|| : 5.0890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.883509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069548 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.045370 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.041157 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.041157 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044001 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.052828 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.052828 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044001 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.052828 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.052828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8977
|
||
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
|
||
Printed all double excitations greater than 0.038563
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278068 7.566616
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278068 7.566615
|
||
|
||
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 -459.962368062051837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.5008 %
|
||
|
||
||T1||/||T2|| : 12.7200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.969343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022613 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.024993 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020135 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.199385
|
||
|
||
|
||
Printed all double excitations greater than 0.015675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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= 0.742661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2264737305 6.1626636939
|
||
2 0.6345335637 17.2665365963
|
||
3 0.6859078800 18.6645028552
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.013962323348665
|
||
@@ 2 2 -459.605902490126596
|
||
@@ 2 3 -459.554528173844858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1186 %
|
||
|
||
Double Excitation Contribution : 7.8814 %
|
||
|
||
||T1||/||T2|| : 3.4188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.949265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.202802 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.072076 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.191957
|
||
|
||
Printed all double excitations greater than 0.056148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0025 %
|
||
|
||
Double Excitation Contribution : 9.9975 %
|
||
|
||
||T1||/||T2|| : 3.0004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.933287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.101924 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.080189 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.198526 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.079262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.189739
|
||
|
||
Printed all double excitations greater than 0.063237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4897 %
|
||
|
||
Double Excitation Contribution : 91.5103 %
|
||
|
||
||T1||/||T2|| : 0.3046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.179300 |
|
||
| 1 2 | 2 1 | 8 | | -0.175474 |
|
||
| 1 2 | 3 1 | 9 | | -0.083418 |
|
||
| 1 2 | 6 1 | 12 | | 0.109582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.906957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.058274
|
||
|
||
Printed all double excitations greater than 0.191322
|
||
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= 0.685908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226580 6.165568
|
||
2 0.634598 17.268288
|
||
3 0.687271 18.701585
|
||
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= 0.687271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226578 6.165508
|
||
2 0.634598 17.268293
|
||
3 0.687238 18.700704
|
||
|
||
Converged root to diff. 0.000032 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.553197819441152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1545 %
|
||
|
||
Double Excitation Contribution : 7.8455 %
|
||
|
||
||T1||/||T2|| : 3.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.949466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.202078 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.072003 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0834 %
|
||
|
||
Double Excitation Contribution : 9.9166 %
|
||
|
||
||T1||/||T2|| : 3.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.933795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.100491 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.080064 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.197498 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.079276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.189825
|
||
|
||
Printed all double excitations greater than 0.062981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4121 %
|
||
|
||
Double Excitation Contribution : 91.5879 %
|
||
|
||
||T1||/||T2|| : 0.3031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.179417 |
|
||
| 1 2 | 2 1 | 8 | | -0.172587 |
|
||
| 1 2 | 3 1 | 9 | | -0.083993 |
|
||
| 1 2 | 6 1 | 12 | | 0.109934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.906922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.058007
|
||
|
||
Printed all double excitations greater than 0.191403
|
||
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= 0.634598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226672 6.168071
|
||
2 0.634659 17.269954
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.605776898106910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1866 %
|
||
|
||
Double Excitation Contribution : 7.8134 %
|
||
|
||
||T1||/||T2|| : 3.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.949645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.201437 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071920 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.192028
|
||
|
||
Printed all double excitations greater than 0.055905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1525 %
|
||
|
||
Double Excitation Contribution : 9.8475 %
|
||
|
||
||T1||/||T2|| : 3.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.934215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.099280 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.079946 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.196566 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.079279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.189897
|
||
|
||
Printed all double excitations greater than 0.062761
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.226672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227335 6.186093
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227334 6.186069
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.013102183301783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3915 %
|
||
|
||
Double Excitation Contribution : 7.6085 %
|
||
|
||
||T1||/||T2|| : 3.4847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.950784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.197334 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071398 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.060366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192241
|
||
|
||
Printed all double excitations greater than 0.055167
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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= 0.690137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2070949048 5.6353390222
|
||
2 0.6181754335 16.8214092306
|
||
3 0.6349662744 17.2783112533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.033341149051182
|
||
@@ 2 2 -459.622260620323857
|
||
@@ 2 3 -459.605469779432440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 1.5290 %
|
||
|
||
||T1||/||T2|| : 7.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.976527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.086373 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.030000 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198316
|
||
|
||
|
||
Printed all double excitations greater than 0.025903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6953 % / 4.8452 %
|
||
|
||
||T1||/||T2|| : 4.1290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.944042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.148884 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.067660 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.118887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.194381
|
||
|
||
|
||
Printed all double excitations greater than 0.047077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7921 % / 59.4595 %
|
||
|
||
||T1||/||T2|| : 0.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.177626 |
|
||
| 1 2 | 2 1 | 8 | | -0.541723 |
|
||
| 1 2 | 6 1 | 12 | | 0.212283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.735625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.126093
|
||
|
||
|
||
Printed all double excitations greater than 0.155244
|
||
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= 0.634966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207168 5.637326
|
||
2 0.618309 16.825044
|
||
3 0.636171 17.311095
|
||
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= 0.636171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207167 5.637307
|
||
2 0.618309 16.825043
|
||
3 0.636147 17.310449
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.604288744308406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 1.5222 %
|
||
|
||
||T1||/||T2|| : 7.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.976577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.086050 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029946 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198323
|
||
|
||
|
||
Printed all double excitations greater than 0.025848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6724 % / 4.5182 %
|
||
|
||
||T1||/||T2|| : 4.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.946495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.139955 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.066390 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.194740
|
||
|
||
|
||
Printed all double excitations greater than 0.045566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.6235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8503 % / 61.5262 %
|
||
|
||
||T1||/||T2|| : 0.7766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.184772 |
|
||
| 1 2 | 2 1 | 8 | | -0.517529 |
|
||
| 1 2 | 6 1 | 12 | | 0.214587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.747754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.122676
|
||
|
||
|
||
Printed all double excitations greater than 0.157958
|
||
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= 0.618309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207179 5.637637
|
||
2 0.618350 16.826164
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.622085870919364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 1.5206 %
|
||
|
||
||T1||/||T2|| : 7.6765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.976591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.085966 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029928 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198324
|
||
|
||
|
||
Printed all double excitations greater than 0.025835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 4.4247 %
|
||
|
||
||T1||/||T2|| : 4.3180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.947177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.137329 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.066011 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.194843
|
||
|
||
|
||
Printed all double excitations greater than 0.045123
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207689 5.651492
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207688 5.651490
|
||
|
||
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 -460.032747623514979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 1.4792 %
|
||
|
||
||T1||/||T2|| : 7.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.976885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.084041 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029603 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198368
|
||
|
||
|
||
Printed all double excitations greater than 0.025496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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= 0.742661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2264737305 6.1626636939
|
||
2 0.6345335637 17.2665365963
|
||
3 0.6859078800 18.6645028552
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.013962323348665
|
||
@@ 3 2 -459.605902490126596
|
||
@@ 3 3 -459.554528173844858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1186 %
|
||
|
||
Double Excitation Contribution : 7.8814 %
|
||
|
||
||T1||/||T2|| : 3.4188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.949265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.072076 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.202802 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.191957
|
||
|
||
Printed all double excitations greater than 0.056148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0025 %
|
||
|
||
Double Excitation Contribution : 9.9975 %
|
||
|
||
||T1||/||T2|| : 3.0004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.933287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.198526 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.079262 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.101924 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.080189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.189739
|
||
|
||
Printed all double excitations greater than 0.063237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4897 %
|
||
|
||
Double Excitation Contribution : 91.5103 %
|
||
|
||
||T1||/||T2|| : 0.3046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.179300 |
|
||
| 1 3 | 2 1 | 9 | | -0.175474 |
|
||
| 1 3 | 3 1 | 10 | | -0.083418 |
|
||
| 1 3 | 6 1 | 13 | | 0.109582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.906957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.058274
|
||
|
||
Printed all double excitations greater than 0.191322
|
||
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= 0.685908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226580 6.165568
|
||
2 0.634598 17.268288
|
||
3 0.687271 18.701585
|
||
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= 0.687271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226578 6.165508
|
||
2 0.634598 17.268293
|
||
3 0.687238 18.700704
|
||
|
||
Converged root to diff. 0.000032 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.553197819441152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1545 %
|
||
|
||
Double Excitation Contribution : 7.8455 %
|
||
|
||
||T1||/||T2|| : 3.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.949466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.072003 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.202078 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0834 %
|
||
|
||
Double Excitation Contribution : 9.9166 %
|
||
|
||
||T1||/||T2|| : 3.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.933795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.197498 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.079276 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.100491 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.080064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.189825
|
||
|
||
Printed all double excitations greater than 0.062981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4121 %
|
||
|
||
Double Excitation Contribution : 91.5879 %
|
||
|
||
||T1||/||T2|| : 0.3031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.179417 |
|
||
| 1 3 | 2 1 | 9 | | -0.172587 |
|
||
| 1 3 | 3 1 | 10 | | -0.083993 |
|
||
| 1 3 | 6 1 | 13 | | 0.109934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.906922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.058007
|
||
|
||
Printed all double excitations greater than 0.191403
|
||
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= 0.634598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226672 6.168071
|
||
2 0.634659 17.269954
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.605776898106910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1866 %
|
||
|
||
Double Excitation Contribution : 7.8134 %
|
||
|
||
||T1||/||T2|| : 3.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.949645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071920 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.201437 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.192028
|
||
|
||
Printed all double excitations greater than 0.055905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1525 %
|
||
|
||
Double Excitation Contribution : 9.8475 %
|
||
|
||
||T1||/||T2|| : 3.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.934215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.196566 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.079279 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.099280 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.079946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.189897
|
||
|
||
Printed all double excitations greater than 0.062761
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.226672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227335 6.186093
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227334 6.186069
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.013102183301783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3915 %
|
||
|
||
Double Excitation Contribution : 7.6085 %
|
||
|
||
||T1||/||T2|| : 3.4847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.950784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071398 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.197334 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.060366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192241
|
||
|
||
Printed all double excitations greater than 0.055167
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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= 0.690137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2070949048 5.6353390222
|
||
2 0.6181754335 16.8214092306
|
||
3 0.6349662744 17.2783112533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.033341149051182
|
||
@@ 3 2 -459.622260620323857
|
||
@@ 3 3 -459.605469779432440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 1.5290 %
|
||
|
||
||T1||/||T2|| : 7.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.976527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.086373 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.030000 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198316
|
||
|
||
|
||
Printed all double excitations greater than 0.025903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6953 % / 4.8452 %
|
||
|
||
||T1||/||T2|| : 4.1290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.944042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.067660 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.118887 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.148884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.194381
|
||
|
||
|
||
Printed all double excitations greater than 0.047077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7921 % / 59.4595 %
|
||
|
||
||T1||/||T2|| : 0.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.177626 |
|
||
| 1 3 | 2 1 | 9 | | -0.541723 |
|
||
| 1 3 | 6 1 | 13 | | 0.212283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.735625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.126093
|
||
|
||
|
||
Printed all double excitations greater than 0.155244
|
||
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= 0.634966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207168 5.637326
|
||
2 0.618309 16.825044
|
||
3 0.636171 17.311095
|
||
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= 0.636171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207167 5.637307
|
||
2 0.618309 16.825043
|
||
3 0.636147 17.310449
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.604288744308406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 1.5222 %
|
||
|
||
||T1||/||T2|| : 7.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.976577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.086050 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029946 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198323
|
||
|
||
|
||
Printed all double excitations greater than 0.025848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6724 % / 4.5182 %
|
||
|
||
||T1||/||T2|| : 4.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.946495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.066390 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116998 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.139955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.194740
|
||
|
||
|
||
Printed all double excitations greater than 0.045566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.6235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8503 % / 61.5262 %
|
||
|
||
||T1||/||T2|| : 0.7766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.184772 |
|
||
| 1 3 | 2 1 | 9 | | -0.517529 |
|
||
| 1 3 | 6 1 | 13 | | 0.214587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.747754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.122676
|
||
|
||
|
||
Printed all double excitations greater than 0.157958
|
||
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= 0.618309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207179 5.637637
|
||
2 0.618350 16.826164
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.622085870919364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 1.5206 %
|
||
|
||
||T1||/||T2|| : 7.6765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.976591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.085966 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029928 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198324
|
||
|
||
|
||
Printed all double excitations greater than 0.025835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 4.4247 %
|
||
|
||
||T1||/||T2|| : 4.3180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.947177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.066011 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116416 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.137329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.194843
|
||
|
||
|
||
Printed all double excitations greater than 0.045123
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207689 5.651492
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207688 5.651490
|
||
|
||
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 -460.032747623514979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 1.4792 %
|
||
|
||
||T1||/||T2|| : 7.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.976885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.084041 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029603 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198368
|
||
|
||
|
||
Printed all double excitations greater than 0.025496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
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= 0.848047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6350913243 17.2817140333
|
||
2 0.8418241975 22.9072016768
|
||
3 0.8452532666 23.0005113910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.605344729565672
|
||
@@ 4 2 -459.398611856291552
|
||
@@ 4 3 -459.395182787284796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3358 %
|
||
|
||
Double Excitation Contribution : 99.6642 %
|
||
|
||
||T1||/||T2|| : 0.0580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.029299 |
|
||
| 2 3 | 2 1 | 7 | | -0.028534 |
|
||
| 3 2 | 1 1 | 3 | | -0.029299 |
|
||
| 3 2 | 2 1 | 4 | | -0.028534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.954290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.011590
|
||
|
||
Printed all double excitations greater than 0.199664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6465 %
|
||
|
||
Double Excitation Contribution : 3.3535 %
|
||
|
||
||T1||/||T2|| : 5.3684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694992 |
|
||
| 3 2 | 1 1 | 3 | | 0.694992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039373 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039373 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039373 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196618
|
||
|
||
Printed all double excitations greater than 0.036625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7335 %
|
||
|
||
Double Excitation Contribution : 3.2665 %
|
||
|
||
||T1||/||T2|| : 5.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.694965 |
|
||
| 3 2 | 1 1 | 3 | | 0.694965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037796 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037796 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.042350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196706
|
||
|
||
Printed all double excitations greater than 0.036147
|
||
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= 0.845253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635229 17.285471
|
||
2 0.841827 22.907267
|
||
3 0.845256 23.000596
|
||
|
||
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 -459.395179692230556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3362 %
|
||
|
||
Double Excitation Contribution : 99.6638 %
|
||
|
||
||T1||/||T2|| : 0.0581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.029335 |
|
||
| 2 3 | 2 1 | 7 | | -0.028532 |
|
||
| 3 2 | 1 1 | 3 | | -0.029335 |
|
||
| 3 2 | 2 1 | 4 | | -0.028532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.954287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.011597
|
||
|
||
Printed all double excitations greater than 0.199663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6465 %
|
||
|
||
Double Excitation Contribution : 3.3535 %
|
||
|
||
||T1||/||T2|| : 5.3684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694992 |
|
||
| 3 2 | 1 1 | 3 | | 0.694992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039373 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039373 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039373 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196618
|
||
|
||
Printed all double excitations greater than 0.036625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7333 %
|
||
|
||
Double Excitation Contribution : 3.2667 %
|
||
|
||
||T1||/||T2|| : 5.4417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.694964 |
|
||
| 3 2 | 1 1 | 3 | | 0.694964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037796 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037796 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.042379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196706
|
||
|
||
Printed all double excitations greater than 0.036148
|
||
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= 0.841827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635398 17.290051
|
||
2 0.841830 22.907346
|
||
|
||
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 -459.398606537971659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3366 %
|
||
|
||
Double Excitation Contribution : 99.6634 %
|
||
|
||
||T1||/||T2|| : 0.0581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.029348 |
|
||
| 2 3 | 2 1 | 7 | | -0.028548 |
|
||
| 3 2 | 1 1 | 3 | | -0.029348 |
|
||
| 3 2 | 2 1 | 4 | | -0.028548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.954232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.011603
|
||
|
||
Printed all double excitations greater than 0.199663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6465 %
|
||
|
||
Double Excitation Contribution : 3.3535 %
|
||
|
||
||T1||/||T2|| : 5.3684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694992 |
|
||
| 3 2 | 1 1 | 3 | | 0.694992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039373 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039373 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039373 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196618
|
||
|
||
Printed all double excitations greater than 0.036625
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.635398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644495 17.537592
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644133 17.527737
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644147 17.528132
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.596289033399842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3728 %
|
||
|
||
Double Excitation Contribution : 99.6272 %
|
||
|
||
||T1||/||T2|| : 0.0612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.031583 |
|
||
| 2 3 | 2 1 | 7 | | -0.029318 |
|
||
| 3 2 | 1 1 | 3 | | -0.031583 |
|
||
| 3 2 | 2 1 | 4 | | -0.029318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.952258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.012211
|
||
|
||
Printed all double excitations greater than 0.199627
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
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= 0.847106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5787628591 15.7489385265
|
||
2 0.8062929123 21.9403462222
|
||
3 0.8445617164 22.9816933552
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.661673194700427
|
||
@@ 4 2 -459.434143141545917
|
||
@@ 4 3 -459.395874337397288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 98.9410 %
|
||
|
||
||T1||/||T2|| : 0.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.044666 |
|
||
| 2 3 | 2 1 | 7 | | -0.044689 |
|
||
| 3 2 | 1 1 | 3 | | 0.044666 |
|
||
| 3 2 | 2 1 | 4 | | 0.044689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.951662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.017900
|
||
|
||
|
||
Printed all double excitations greater than 0.199197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.6499 %
|
||
|
||
||T1||/||T2|| : 11.4776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703126 |
|
||
| 3 2 | 1 1 | 3 | | 0.703126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018877 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1982 % / 0.8508 %
|
||
|
||
||T1||/||T2|| : 9.7120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702993 |
|
||
| 3 2 | 1 1 | 3 | | -0.702993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.025377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020485
|
||
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= 0.844562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578892 15.752466
|
||
2 0.806295 21.940393
|
||
3 0.844564 22.981744
|
||
|
||
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 -459.395872472009216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 98.9403 %
|
||
|
||
||T1||/||T2|| : 0.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.044709 |
|
||
| 2 3 | 2 1 | 7 | | -0.044688 |
|
||
| 3 2 | 1 1 | 3 | | 0.044709 |
|
||
| 3 2 | 2 1 | 4 | | 0.044688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.951658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.017908
|
||
|
||
|
||
Printed all double excitations greater than 0.199197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.6499 %
|
||
|
||
||T1||/||T2|| : 11.4776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703126 |
|
||
| 3 2 | 1 1 | 3 | | 0.703126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018877 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1982 % / 0.8509 %
|
||
|
||
||T1||/||T2|| : 9.7119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702993 |
|
||
| 3 2 | 1 1 | 3 | | -0.702993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.025377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020485
|
||
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= 0.806295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580804 15.804493
|
||
2 0.806320 21.941093
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.434115691599743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 98.9224 %
|
||
|
||
||T1||/||T2|| : 0.0908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.045334 |
|
||
| 2 3 | 2 1 | 7 | | -0.044949 |
|
||
| 3 2 | 1 1 | 3 | | 0.045334 |
|
||
| 3 2 | 2 1 | 4 | | 0.044949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.951141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.018085
|
||
|
||
|
||
Printed all double excitations greater than 0.199181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.6499 %
|
||
|
||
||T1||/||T2|| : 11.4776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703126 |
|
||
| 3 2 | 1 1 | 3 | | 0.703126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018877 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017359
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590630 16.071856
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.590630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590247 16.061448
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.590247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590262 16.061852
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.650173838678882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2682 % / 98.8232 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.048980 |
|
||
| 2 3 | 2 1 | 7 | | -0.046157 |
|
||
| 3 2 | 1 1 | 3 | | 0.048980 |
|
||
| 3 2 | 2 1 | 4 | | 0.046157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.948736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.019064
|
||
|
||
|
||
Printed all double excitations greater than 0.199089
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0703500625
|
||
Total MP2 energy: -460.2202498958
|
||
Total CC2 energy: -460.2208357501
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4279456 | 11.64499 | 93923.192 | 97.68 |
|
||
| ^1A1 | 2 | 0.7710286 | 20.98075 | 169221.209 | 91.03 |
|
||
| ^1A1 | 3 | 0.8048858 | 21.90206 | 176652.011 | 96.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2776724 | 7.55585 | 60942.057 | 99.60 |
|
||
| ^3A1 | 2 | 0.6945027 | 18.89838 | 152425.720 | 99.34 |
|
||
| ^3A1 | 3 | 0.7050454 | 19.18526 | 154739.568 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2378571 | 6.47242 | 52203.604 | 96.77 |
|
||
| ^1B1 | 2 | 0.6467381 | 17.59864 | 141942.604 | 95.93 |
|
||
| ^1B1 | 3 | 0.8213409 | 22.34982 | 180263.499 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2137208 | 5.81564 | 46906.287 | 99.19 |
|
||
| ^3B1 | 2 | 0.6280698 | 17.09065 | 137845.396 | 98.76 |
|
||
| ^3B1 | 3 | 0.7886248 | 21.45957 | 173083.130 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2378571 | 6.47242 | 52203.604 | 96.77 |
|
||
| ^1B2 | 2 | 0.6467381 | 17.59864 | 141942.604 | 95.93 |
|
||
| ^1B2 | 3 | 0.8213409 | 22.34982 | 180263.499 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2137208 | 5.81564 | 46906.287 | 99.19 |
|
||
| ^3B2 | 2 | 0.6280698 | 17.09065 | 137845.396 | 98.76 |
|
||
| ^3B2 | 3 | 0.7886248 | 21.45957 | 173083.130 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8520542 | 23.18558 | 187004.289 | 98.51 |
|
||
| ^1A2 | 2 | 0.8531597 | 23.21566 | 187246.899 | 98.45 |
|
||
| ^1A2 | 3 | 0.9430975 | 25.66299 | 206985.979 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8136836 | 22.14146 | 178582.904 | 99.62 |
|
||
| ^3A2 | 2 | 0.8551282 | 23.26922 | 187678.937 | 99.55 |
|
||
| ^3A2 | 3 | 0.9046618 | 24.61710 | 198550.317 | 99.60 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.7928901951
|
||
2 ^1A1 -459.4498071839
|
||
3 ^1A1 -459.4159499561
|
||
1 ^3A1 -459.9431633070
|
||
2 ^3A1 -459.5263330622
|
||
3 ^3A1 -459.5157903927
|
||
1 ^1B1 -459.9829786276
|
||
2 ^1B1 -459.5740976547
|
||
3 ^1B1 -459.3994948073
|
||
1 ^3B1 -460.0071149812
|
||
2 ^3B1 -459.5927659088
|
||
3 ^3B1 -459.4322109768
|
||
1 ^1B2 -459.9829786276
|
||
2 ^1B2 -459.5740976547
|
||
3 ^1B2 -459.3994948073
|
||
1 ^3B2 -460.0071149812
|
||
2 ^3B2 -459.5927659088
|
||
3 ^3B2 -459.4322109768
|
||
1 ^1A2 -459.3687815085
|
||
2 ^1A2 -459.3676760972
|
||
3 ^1A2 -459.2777382270
|
||
1 ^3A2 -459.4071521635
|
||
2 ^3A2 -459.3657075862
|
||
3 ^3A2 -459.3161739348
|
||
|
||
|
||
Total SCF energy: -460.0703500625
|
||
Total RSTAR energy: -460.2208357501
|
||
Total CCSD energy: -460.2376840694
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4252782 | 11.57241 | 93337.784 | 95.90 |
|
||
| ^1A1 | 2 | 0.6777506 | 18.44253 | 148749.055 | 63.80 |
|
||
| ^1A1 | 3 | 0.7923551 | 21.56108 | 173901.852 | 67.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2780494 | 7.56611 | 61024.794 | 99.42 |
|
||
| ^3A1 | 2 | 0.6696304 | 18.22157 | 146966.886 | 96.91 |
|
||
| ^3A1 | 3 | 0.6990360 | 19.02174 | 153420.667 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2307982 | 6.28034 | 50654.345 | 93.49 |
|
||
| ^1B1 | 2 | 0.6384185 | 17.37225 | 140116.659 | 92.50 |
|
||
| ^1B1 | 3 | 0.7426610 | 20.20883 | 162995.242 | 8.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2101094 | 5.71737 | 46113.683 | 98.60 |
|
||
| ^3B1 | 2 | 0.6221608 | 16.92986 | 136548.505 | 97.87 |
|
||
| ^3B1 | 3 | 0.6901366 | 18.77957 | 151467.466 | 20.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2307982 | 6.28034 | 50654.345 | 93.49 |
|
||
| ^1B2 | 2 | 0.6384185 | 17.37225 | 140116.659 | 92.50 |
|
||
| ^1B2 | 3 | 0.7426610 | 20.20883 | 162995.242 | 8.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2101094 | 5.71737 | 46113.683 | 98.60 |
|
||
| ^3B2 | 2 | 0.6221608 | 16.92986 | 136548.505 | 97.87 |
|
||
| ^3B2 | 3 | 0.6901366 | 18.77957 | 151467.466 | 20.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7313134 | 19.90005 | 160504.734 | 1.21 |
|
||
| ^1A2 | 2 | 0.8441965 | 22.97176 | 185279.720 | 96.86 |
|
||
| ^1A2 | 3 | 0.8480474 | 23.07654 | 186124.878 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6762274 | 18.40108 | 148414.764 | 2.56 |
|
||
| ^3A2 | 2 | 0.8087881 | 22.00824 | 177508.473 | 99.31 |
|
||
| ^3A2 | 3 | 0.8471064 | 23.05094 | 185918.362 | 99.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8124058301
|
||
2 ^1A1 -459.5599335000
|
||
3 ^1A1 -459.4453289246
|
||
1 ^3A1 -459.9596346487
|
||
2 ^3A1 -459.5680536612
|
||
3 ^3A1 -459.5386480680
|
||
1 ^1B1 -460.0068858877
|
||
2 ^1B1 -459.5992655922
|
||
3 ^1B1 -459.4950230970
|
||
1 ^3B1 -460.0275746660
|
||
2 ^3B1 -459.6155232957
|
||
3 ^3B1 -459.5475475081
|
||
1 ^1B2 -460.0068858877
|
||
2 ^1B2 -459.5992655922
|
||
3 ^1B2 -459.4950230970
|
||
1 ^3B2 -460.0275746660
|
||
2 ^3B2 -459.6155232957
|
||
3 ^3B2 -459.5475475081
|
||
1 ^1A2 -459.5063706870
|
||
2 ^1A2 -459.3934875398
|
||
3 ^1A2 -459.3896367191
|
||
1 ^3A2 -459.5614566398
|
||
2 ^3A2 -459.4288959478
|
||
3 ^3A2 -459.3905776743
|
||
|
||
|
||
Total SCF energy: -460.0703500625
|
||
Total RSTAR energy: -460.2376840694
|
||
Total CC3 energy: -460.2404360538
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4224564 | 11.49562 | 92718.462 | 95.40 |
|
||
| ^1A1 | 2 | 0.6404992 | 17.42887 | 140573.323 | 41.66 |
|
||
| ^1A1 | 3 | 0.6441485 | 17.52817 | 141374.245 | 0.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2780680 | 7.56661 | 61028.869 | 99.39 |
|
||
| ^3A1 | 2 | 0.6658423 | 18.11849 | 146135.501 | 96.28 |
|
||
| ^3A1 | 3 | 0.6977371 | 18.98639 | 153135.599 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2273339 | 6.18607 | 49894.017 | 92.39 |
|
||
| ^1B1 | 2 | 0.6346592 | 17.26995 | 139291.583 | 90.15 |
|
||
| ^1B1 | 3 | 0.6872382 | 18.70070 | 150831.357 | 8.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2076884 | 5.65149 | 45582.341 | 98.37 |
|
||
| ^3B1 | 2 | 0.6183502 | 16.82616 | 135712.177 | 94.91 |
|
||
| ^3B1 | 3 | 0.6361473 | 17.31045 | 139618.195 | 37.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2273339 | 6.18607 | 49894.017 | 92.39 |
|
||
| ^1B2 | 2 | 0.6346592 | 17.26995 | 139291.583 | 90.15 |
|
||
| ^1B2 | 3 | 0.6872382 | 18.70070 | 150831.357 | 8.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2076884 | 5.65149 | 45582.341 | 98.37 |
|
||
| ^3B2 | 2 | 0.6183502 | 16.82616 | 135712.177 | 94.91 |
|
||
| ^3B2 | 3 | 0.6361473 | 17.31045 | 139618.195 | 37.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6441470 | 17.52813 | 141373.929 | 0.37 |
|
||
| ^1A2 | 2 | 0.8418295 | 22.90735 | 184760.221 | 96.65 |
|
||
| ^1A2 | 3 | 0.8452564 | 23.00060 | 185512.327 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5902622 | 16.06185 | 129547.581 | 0.91 |
|
||
| ^3A2 | 2 | 0.8063204 | 21.94109 | 176966.863 | 99.25 |
|
||
| ^3A2 | 3 | 0.8445636 | 22.98174 | 185360.279 | 98.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8179796522
|
||
2 ^1A1 -459.5999368630
|
||
3 ^1A1 -459.5962875923
|
||
1 ^3A1 -459.9623680621
|
||
2 ^3A1 -459.5745937125
|
||
3 ^3A1 -459.5426989189
|
||
1 ^1B1 -460.0131021833
|
||
2 ^1B1 -459.6057768981
|
||
3 ^1B1 -459.5531978194
|
||
1 ^3B1 -460.0327476235
|
||
2 ^3B1 -459.6220858709
|
||
3 ^3B1 -459.6042887443
|
||
1 ^1B2 -460.0131021833
|
||
2 ^1B2 -459.6057768981
|
||
3 ^1B2 -459.5531978194
|
||
1 ^3B2 -460.0327476235
|
||
2 ^3B2 -459.6220858709
|
||
3 ^3B2 -459.6042887443
|
||
1 ^1A2 -459.5962890334
|
||
2 ^1A2 -459.3986065380
|
||
3 ^1A2 -459.3951796922
|
||
1 ^3A2 -459.6501738387
|
||
2 ^3A2 -459.4341156916
|
||
3 ^3A2 -459.3958724720
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 173.035 70.469
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:06 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 minutes 53 seconds
|
||
Total wall time used in DALTON: 1 minute 11 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:06 2020
|
||
Host name : nazare094.cluster
|