8388 lines
351 KiB
Plaintext
8388 lines
351 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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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)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Wed Oct 9 17:26:01 2019
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Host name : nazare020.cluster
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| 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
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
1 0
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
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||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 3.100
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||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
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||
--------------------
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Nuclear charge: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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||
|
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Atomic type no. 2
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--------------------
|
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Nuclear charge: 1.00000
|
||
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 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
3 : 0.00000000 0.00000000 -0.38937234 Isotope 1
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||
1 : 0.00000000 0.00000000 2.71062766 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3893723446
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.640449 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.640449
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.371477 0.000000 1.000000 0.000000
|
||
IC 2.371477 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 213107.26 MHz ( 7.108493 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.967741935484 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
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 1.54251062 3.92067068 13.07794967
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.06 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: 4 1 1 0
|
||
|
||
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
|
||
-2.482649 -0.579802 -0.170265 -0.071283
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:01 2019
|
||
Host name : nazare020.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 4
|
||
@ 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 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 -7.93651771960 7.23D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.964202
|
||
@ MULPOP Li 0.65; H -0.65;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.98295002610 1.56D-01 -4.64D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.995767
|
||
@ MULPOP Li 0.46; H -0.46;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98653677671 2.35D-02 -3.59D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.001527
|
||
@ MULPOP Li 0.37; H -0.37;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98666212417 3.37D-03 -1.25D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.001980
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98666673651 6.99D-04 -4.61D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.001917
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98666701974 1.93D-04 -2.83D-07 2 0 0 0
|
||
Virial theorem: -V/T = 2.001904
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98666704267 3.13D-05 -2.29D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.001900
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98666704322 1.81D-06 -5.54D-10 2 0 0 0
|
||
Virial theorem: -V/T = 2.001899
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98666704322 2.91D-07 -1.06D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.986667043223 2.91D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.44951666 -0.29889458 -0.00184195 0.07296328 0.10282858
|
||
0.18826570 0.22787327 0.30268055 0.38396764 0.41308041
|
||
0.56961274 0.71991910 0.77655167 0.82332451 0.91766363
|
||
1.06164497 1.35370850 1.60793031 2.57307924 3.68390814
|
||
3.85328072 4.62375254
|
||
|
||
2 B1 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283
|
||
0.75242968 0.75396157 0.94189109 1.31742463 3.75699069
|
||
4.36087396
|
||
|
||
3 B2 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283
|
||
0.75242968 0.75396157 0.94189109 1.31742463 3.75699069
|
||
4.36087396
|
||
|
||
4 A2 0.22787327 0.71991910 0.77655167 3.68390814
|
||
|
||
E(LUMO) : -0.00184195 au (symmetry 1)
|
||
- E(HOMO) : -0.29889458 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.29705263 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.187 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.986667043223
|
||
@ Nuclear repulsion: 0.967741935484
|
||
@ Electronic energy: -8.954408978707
|
||
|
||
@ Final gradient norm: 0.000000290606
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:01 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9970 -0.0065 0.0248 0.0025 -0.0705 -0.0473 -0.0000
|
||
2 Li :s -0.0110 0.6407 -0.2391 -0.1760 -1.0117 -0.6192 0.0000
|
||
3 Li :s -0.0027 -0.0865 0.3891 0.1664 -1.2304 -0.6091 0.0000
|
||
4 Li :s 0.0066 -0.2214 -0.9852 -0.3712 3.0756 0.9357 -0.0000
|
||
5 Li :pz -0.0887 0.6009 0.3700 0.0979 0.3795 0.2254 -0.0000
|
||
6 Li :pz 0.0428 -0.2286 -0.0699 1.1250 0.3979 -1.3267 0.0000
|
||
7 Li :pz 0.0347 -0.2123 0.3482 -1.4532 -0.3259 0.4289 0.0000
|
||
8 Li :dxx 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 0.1185
|
||
9 Li :dyy 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 -0.1185
|
||
10 Li :dzz -0.0048 0.0111 -0.0172 -0.0382 0.0996 -0.0447 -0.0000
|
||
11 Li :dxx 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 -0.5801
|
||
12 Li :dyy 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 0.5801
|
||
13 Li :dzz 0.0001 -0.0032 0.0204 0.1084 -0.3546 0.3460 0.0000
|
||
14 Li :fxxz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 0.0237
|
||
15 Li :fyyz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 -0.0237
|
||
16 Li :fzzz 0.0004 0.0002 0.0014 -0.0371 -0.0006 0.0444 -0.0000
|
||
17 H :s -0.0038 0.7056 0.1178 0.2006 -0.0877 0.3207 -0.0000
|
||
18 H :s 0.0200 -0.0692 -0.0057 -0.0143 0.0752 -0.2549 0.0000
|
||
19 H :s 0.0058 0.0515 0.0396 -0.0917 -0.1860 0.4130 -0.0000
|
||
21 H :pz -0.0076 -0.0102 -0.0011 -0.0303 0.0416 -0.0342 -0.0000
|
||
24 H :dzz -0.0003 0.0013 0.0001 0.0017 -0.0055 0.0157 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0100 0.1376 0.0948 0.0702 -0.0000
|
||
2 Li :s 0.2345 -0.0713 -0.4422 -0.1420 -0.0000
|
||
3 Li :s 1.9464 1.9826 -1.2136 1.0997 0.0000
|
||
4 Li :s 0.0988 -1.4634 -1.3156 -0.0483 0.0000
|
||
5 Li :pz -1.5037 2.4426 -2.4127 -0.4729 -0.0000
|
||
6 Li :pz 4.8687 -0.2503 0.6510 1.6609 -0.0000
|
||
7 Li :pz -0.2900 -0.8281 0.6659 0.0563 0.0000
|
||
8 Li :dxx 0.0772 -0.1390 -0.1758 -0.3218 -0.6201
|
||
9 Li :dyy 0.0772 -0.1390 -0.1758 -0.3218 0.6201
|
||
10 Li :dzz -0.1152 -0.3782 -0.1954 0.4100 0.0000
|
||
11 Li :dxx -0.3797 0.3075 0.6470 0.2490 0.4006
|
||
12 Li :dyy -0.3797 0.3075 0.6470 0.2490 -0.4006
|
||
13 Li :dzz 1.2433 1.4787 -0.1817 0.1487 -0.0000
|
||
14 Li :fxxz -0.0984 0.1281 -0.1154 -0.0419 0.2656
|
||
15 Li :fyyz -0.0984 0.1281 -0.1154 -0.0419 -0.2656
|
||
16 Li :fzzz -0.0809 0.1132 -0.1494 -0.0120 0.0000
|
||
17 H :s -0.4063 -0.3325 0.2137 -0.0099 -0.0000
|
||
18 H :s 0.5376 0.5056 -0.5853 1.3549 -0.0000
|
||
19 H :s -4.1157 -3.3610 3.3855 -2.9141 0.0000
|
||
20 H :pz -0.0007 -0.0035 0.0294 -0.0256 0.0000
|
||
21 H :pz 0.0025 -0.0526 -0.1138 0.2319 -0.0000
|
||
22 H :dxx -0.0170 -0.0211 0.0316 -0.0561 -0.0023
|
||
23 H :dyy -0.0170 -0.0211 0.0316 -0.0561 0.0023
|
||
24 H :dzz -0.0180 -0.0107 0.0251 -0.0657 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3611 0.3455 0.3494 -3.6548 -0.2547 -0.0000 -0.1412
|
||
2 Li :px -0.4334 1.5686 -0.0014 4.0946 0.2620 0.0000 0.1507
|
||
3 Li :px 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335
|
||
4 Li :dxz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469
|
||
5 Li :dxz -0.0998 -0.1816 1.1340 -0.0183 0.7716 -0.0000 0.5294
|
||
6 Li :fxxx 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149
|
||
7 Li :fxyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149
|
||
8 Li :fxzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 -0.0000 -0.4846
|
||
9 H :px 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028
|
||
10 H :px 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760
|
||
11 H :dxz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.8800 -0.4682 -0.5312
|
||
2 Li :px 1.5945 0.3192 0.3657
|
||
3 Li :px 2.6797 0.1638 0.1776
|
||
4 Li :dxz 0.0086 -0.7458 -0.3069
|
||
5 Li :dxz 0.0119 -0.0627 0.1639
|
||
6 Li :fxxx 0.4321 0.0594 0.0185
|
||
7 Li :fxyy 0.4321 0.0594 0.0185
|
||
8 Li :fxzz 0.4395 -0.5878 -0.0997
|
||
9 H :px 0.0028 -0.1283 0.3702
|
||
10 H :px -0.0227 1.6205 -0.0117
|
||
11 H :dxz 0.0081 -0.0027 -0.9804
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3611 0.3455 0.3494 -3.6548 -0.2547 0.0000 -0.1412
|
||
2 Li :py -0.4334 1.5686 -0.0014 4.0946 0.2620 -0.0000 0.1507
|
||
3 Li :py 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335
|
||
4 Li :dyz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469
|
||
5 Li :dyz -0.0998 -0.1816 1.1340 -0.0183 0.7716 0.0000 0.5294
|
||
6 Li :fxxy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149
|
||
7 Li :fyyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149
|
||
8 Li :fyzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 0.0000 -0.4846
|
||
9 H :py 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028
|
||
10 H :py 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760
|
||
11 H :dyz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.8800 -0.4682 -0.5312
|
||
2 Li :py 1.5945 0.3192 0.3657
|
||
3 Li :py 2.6797 0.1638 0.1776
|
||
4 Li :dyz 0.0086 -0.7458 -0.3069
|
||
5 Li :dyz 0.0119 -0.0627 0.1639
|
||
6 Li :fxxy 0.4321 0.0594 0.0185
|
||
7 Li :fyyy 0.4321 0.0594 0.0185
|
||
8 Li :fyzz 0.4395 -0.5878 -0.0997
|
||
9 H :py 0.0028 -0.1283 0.3702
|
||
10 H :py -0.0227 1.6205 -0.0117
|
||
11 H :dyz 0.0081 -0.0027 -0.9804
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2370 -1.2403 -0.7647 -0.0741
|
||
2 Li :dxy 1.1602 0.8012 0.4375 0.0062
|
||
3 Li :fxyz -0.0474 0.5312 -0.8470 -0.1476
|
||
4 H :dxy 0.0008 -0.0047 0.0045 1.0140
|
||
|
||
Total CPU time used in SIRIUS : 0.25 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:01 2019
|
||
Host name : nazare020.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 -2.4495
|
||
In total frozen-core per symmetry-class: 1 0 0 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 : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0141701606904370
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0141665307619050
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0142751239811272
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0142817937428319
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0142799191099101
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0142806457077747
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0142807371327329
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0142807146172554
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0142807154435314
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.014280715444
|
||
Final 2-norm of the CC vector function: 1.87855314D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9866670432
|
||
|
||
Total MP2 energy: -8.0141701607
|
||
|
||
Total CC2 energy: -8.0142807154
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1400251571 3.8102783497
|
||
2 0.2381605614 6.4806785394
|
||
3 0.2552845188 6.9466451241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.874255558314903
|
||
@@ 1 2 -7.776120154064090
|
||
@@ 1 3 -7.758996196637506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7442 %
|
||
|
||
Double Excitation Contribution : 4.2558 %
|
||
|
||
||T1||/||T2|| : 4.7431
|
||
|
||
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 | | 0.915173 |
|
||
| 1 1 | 2 1 | 2 | | 0.205199 |
|
||
| 1 1 | 3 1 | 3 | | 0.255880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094515 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.113238 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078643 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.045730 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.195698
|
||
|
||
Printed all double excitations greater than 0.041259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4287 %
|
||
|
||
Double Excitation Contribution : 3.5713 %
|
||
|
||
||T1||/||T2|| : 5.1963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.851073 |
|
||
| 1 1 | 3 1 | 3 | | -0.478161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056636 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.089852 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077645 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051628 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.047601 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.196396
|
||
|
||
Printed all double excitations greater than 0.037796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7106 %
|
||
|
||
Double Excitation Contribution : 4.2894 %
|
||
|
||
||T1||/||T2|| : 4.7237
|
||
|
||
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 | | -0.334653 |
|
||
| 1 1 | 2 1 | 2 | | 0.421575 |
|
||
| 1 1 | 3 1 | 3 | | 0.800671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041533 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.100500 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.048698 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080171 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.044975 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069197 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.047059 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041422
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1204384459 3.2772968240
|
||
2 0.2125246921 5.7830910517
|
||
3 0.2516760104 6.8484526151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.893842269581510
|
||
@@ 1 2 -7.801756023310119
|
||
@@ 1 3 -7.762604705054042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5155 %
|
||
|
||
||T1||/||T2|| : 13.8922
|
||
|
||
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 | | 0.866588 |
|
||
| 1 1 | 2 1 | 2 | | 0.361131 |
|
||
| 1 1 | 4 1 | 4 | | 0.241185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029567 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031499 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019513 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6865 %
|
||
|
||
||T1||/||T2|| : 12.0276
|
||
|
||
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 | | -0.285570 |
|
||
| 1 1 | 2 1 | 2 | | 0.764383 |
|
||
| 1 1 | 3 1 | 3 | | -0.489758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048254 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.021304 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.020551 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.017765 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.017672 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029323 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.018392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9958 %
|
||
|
||
||T1||/||T2|| : 9.9710
|
||
|
||
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 | | -0.386865 |
|
||
| 1 1 | 2 1 | 2 | | 0.281852 |
|
||
| 1 1 | 3 1 | 3 | | 0.767032 |
|
||
| 1 1 | 4 1 | 4 | | 0.366557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045467 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.027915 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030932 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042117 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033079 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.019958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1758433729 4.7849415798
|
||
2 0.2606469497 7.0925642921
|
||
3 0.3395457163 9.2395089440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.838437342577935
|
||
@@ 2 2 -7.753633765719949
|
||
@@ 2 3 -7.674734999109611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1523 %
|
||
|
||
Double Excitation Contribution : 4.8477 %
|
||
|
||
||T1||/||T2|| : 4.4304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.842994 |
|
||
| 2 1 | 2 1 | 2 | | 0.464979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091347 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095604 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079759 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.046218 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.072308 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053397 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045569 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195092
|
||
|
||
Printed all double excitations greater than 0.044035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4483 %
|
||
|
||
Double Excitation Contribution : 4.5517 %
|
||
|
||
||T1||/||T2|| : 4.5793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.484901 |
|
||
| 2 1 | 2 1 | 2 | | 0.825205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050211 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066088 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.081926 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.086277 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078566 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.042791 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195395
|
||
|
||
Printed all double excitations greater than 0.042669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0610 %
|
||
|
||
Double Excitation Contribution : 3.9390 %
|
||
|
||
||T1||/||T2|| : 4.9383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.068587 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085885 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.071845 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.063870 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.077036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1602299464 4.3600786332
|
||
2 0.2541443569 6.9156197393
|
||
3 0.3153149811 8.5801570978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.854050769052896
|
||
@@ 2 2 -7.760136358583011
|
||
@@ 2 3 -7.698965734346584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6172 %
|
||
|
||
||T1||/||T2|| : 12.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.781710 |
|
||
| 2 1 | 2 1 | 2 | | 0.534393 |
|
||
| 2 1 | 3 1 | 3 | | 0.278307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029307 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035147 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026643 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.019418 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030508 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016248 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 9.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.603657 |
|
||
| 2 1 | 2 1 | 2 | | 0.732658 |
|
||
| 2 1 | 3 1 | 3 | | 0.224977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033345 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039883 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027780 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.020606 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028141 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031466 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.035671 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.025431 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7614 %
|
||
|
||
||T1||/||T2|| : 11.4168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.343857 |
|
||
| 2 1 | 3 1 | 3 | | 0.918297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017598 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022209 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020048 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018086 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.036458 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037374 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029229 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1758433729 4.7849415798
|
||
2 0.2606469497 7.0925642921
|
||
3 0.3395457163 9.2395089440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.838437342577934
|
||
@@ 3 2 -7.753633765719949
|
||
@@ 3 3 -7.674734999109612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1523 %
|
||
|
||
Double Excitation Contribution : 4.8477 %
|
||
|
||
||T1||/||T2|| : 4.4304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.842994 |
|
||
| 3 1 | 2 1 | 2 | | 0.464979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091347 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095604 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079759 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.046218 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.072308 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053397 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045569 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195092
|
||
|
||
Printed all double excitations greater than 0.044035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4483 %
|
||
|
||
Double Excitation Contribution : 4.5517 %
|
||
|
||
||T1||/||T2|| : 4.5793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.484901 |
|
||
| 3 1 | 2 1 | 2 | | 0.825205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050211 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066088 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.081926 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.086277 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078566 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.042791 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195395
|
||
|
||
Printed all double excitations greater than 0.042669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0610 %
|
||
|
||
Double Excitation Contribution : 3.9390 %
|
||
|
||
||T1||/||T2|| : 4.9383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.068587 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085885 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.071845 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.063870 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.077036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1602299464 4.3600786332
|
||
2 0.2541443569 6.9156197393
|
||
3 0.3153149811 8.5801570978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.854050769052896
|
||
@@ 3 2 -7.760136358583013
|
||
@@ 3 3 -7.698965734346584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6172 %
|
||
|
||
||T1||/||T2|| : 12.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.781710 |
|
||
| 3 1 | 2 1 | 2 | | 0.534393 |
|
||
| 3 1 | 3 1 | 3 | | 0.278307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029307 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035147 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026643 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.019418 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030508 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016248 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 9.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.603657 |
|
||
| 3 1 | 2 1 | 2 | | 0.732658 |
|
||
| 3 1 | 3 1 | 3 | | 0.224977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033345 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039883 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027780 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.020606 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028141 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031466 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.035671 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.025431 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7614 %
|
||
|
||
||T1||/||T2|| : 11.4168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.343857 |
|
||
| 3 1 | 3 1 | 3 | | 0.918297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017598 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022209 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020048 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018086 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.036458 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037374 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029229 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
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 0.3343831108 9.0990273006
|
||
2 0.6660182946 18.1232797045
|
||
3 0.7517292624 20.4555937820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.679897604670660
|
||
@@ 4 2 -7.348262420868664
|
||
@@ 4 3 -7.262551453006916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2926 %
|
||
|
||
Double Excitation Contribution : 4.7074 %
|
||
|
||
||T1||/||T2|| : 4.4992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.973310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.094368 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.099572 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.092364 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.049731 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.079633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.195236
|
||
|
||
Printed all double excitations greater than 0.043393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0797 %
|
||
|
||
Double Excitation Contribution : 99.9203 %
|
||
|
||
||T1||/||T2|| : 0.0282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.027984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.005645
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1303 %
|
||
|
||
Double Excitation Contribution : 94.8697 %
|
||
|
||
||T1||/||T2|| : 0.2325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.051603 |
|
||
| 4 1 | 2 1 | 2 | | 0.165847 |
|
||
| 4 1 | 3 1 | 3 | | 0.145377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.686807 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.686814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
Printed all single excitations greater than 0.045300
|
||
|
||
Printed all double excitations greater than 0.194802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.215
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3352306556 9.1220901682
|
||
2 0.6657363317 18.1156071034
|
||
3 0.7524041434 20.4739582272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.679050059852347
|
||
@@ 4 2 -7.348544383781692
|
||
@@ 4 3 -7.261876572043636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8245 %
|
||
|
||
||T1||/||T2|| : 10.9678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.992242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.040155 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.045199 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037491 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.025138 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.040127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.018160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 96.8684 %
|
||
|
||
||T1||/||T2|| : 0.1798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.142064 |
|
||
| 4 1 | 3 1 | 3 | | 0.105370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.695873 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.695849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.035392
|
||
|
||
|
||
Printed all double excitations greater than 0.196844
|
||
|
||
|
||
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 : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0142807154435314
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0197063432478721
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0224437757762921
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0225346368853767
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0225893615524786
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0225920290827304
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0225917825198110
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0225930714048506
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0225937949313266
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0225936780353386
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0225936328697216
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0225936263876143
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.022593626388
|
||
Final 2-norm of the CC vector function: 7.06060072D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9866670432
|
||
|
||
Total RSTAR energy: -8.0142807154
|
||
|
||
Total CCSD energy: -8.0225936264
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1311333826 3.5683208574
|
||
2 0.2301614589 6.2630118894
|
||
3 0.2492458976 6.7823258816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.891460243761550
|
||
@@ 1 2 -7.792432167453702
|
||
@@ 1 3 -7.773347728816804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3319 %
|
||
|
||
Double Excitation Contribution : 9.6681 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
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 | | 0.883906 |
|
||
| 1 1 | 2 1 | 2 | | 0.212151 |
|
||
| 1 1 | 3 1 | 3 | | 0.251739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6124 %
|
||
|
||
Double Excitation Contribution : 8.3876 %
|
||
|
||
||T1||/||T2|| : 3.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.818768 |
|
||
| 1 1 | 3 1 | 3 | | -0.481599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.191429
|
||
|
||
Printed all double excitations greater than 0.057923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4953 %
|
||
|
||
Double Excitation Contribution : 8.5047 %
|
||
|
||
||T1||/||T2|| : 3.2800
|
||
|
||
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 | | -0.344468 |
|
||
| 1 1 | 2 1 | 2 | | 0.421414 |
|
||
| 1 1 | 3 1 | 3 | | 0.768917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058325
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1174365000 3.1956097220
|
||
2 0.2093580224 5.6969215845
|
||
3 0.2462050427 6.6995800123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.905157126378362
|
||
@@ 1 2 -7.813235604004330
|
||
@@ 1 3 -7.776388583650997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
|
||
|
||
||T1||/||T2|| : 8.6131
|
||
|
||
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 | | 0.874007 |
|
||
| 1 1 | 2 1 | 2 | | 0.339524 |
|
||
| 1 1 | 4 1 | 4 | | 0.222395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
|
||
|
||
||T1||/||T2|| : 7.8071
|
||
|
||
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 | | -0.227345 |
|
||
| 1 1 | 2 1 | 2 | | 0.776627 |
|
||
| 1 1 | 3 1 | 3 | | -0.495482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
|
||
|
||
||T1||/||T2|| : 6.6797
|
||
|
||
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 | | -0.387470 |
|
||
| 1 1 | 2 1 | 2 | | 0.316488 |
|
||
| 1 1 | 3 1 | 3 | | 0.765405 |
|
||
| 1 1 | 4 1 | 4 | | 0.331495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029611
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1671900416 4.5494724592
|
||
2 0.2537862410 6.9058749098
|
||
3 0.3304708574 8.9925694714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.855403584745737
|
||
@@ 2 2 -7.768807385435326
|
||
@@ 2 3 -7.692122768971003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.808484 |
|
||
| 2 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.497043 |
|
||
| 2 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7534 %
|
||
|
||
Double Excitation Contribution : 9.2466 %
|
||
|
||
||T1||/||T2|| : 3.1329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.935444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190529
|
||
|
||
Printed all double excitations greater than 0.060816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1543319862 4.1995869737
|
||
2 0.2485294300 6.7628298065
|
||
3 0.3091610053 8.4126988975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.868261640139611
|
||
@@ 2 2 -7.774064196412963
|
||
@@ 2 3 -7.713432621104205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.779489 |
|
||
| 2 1 | 2 1 | 2 | | 0.533880 |
|
||
| 2 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.596048 |
|
||
| 2 1 | 2 1 | 2 | | 0.735582 |
|
||
| 2 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
|
||
|
||
||T1||/||T2|| : 6.9947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.309857 |
|
||
| 2 1 | 3 1 | 3 | | 0.924174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1671900416 4.5494724592
|
||
2 0.2537862410 6.9058749098
|
||
3 0.3304708574 8.9925694714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.855403584745737
|
||
@@ 3 2 -7.768807385435327
|
||
@@ 3 3 -7.692122768971004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.808484 |
|
||
| 3 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.497043 |
|
||
| 3 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7534 %
|
||
|
||
Double Excitation Contribution : 9.2466 %
|
||
|
||
||T1||/||T2|| : 3.1329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.935444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190529
|
||
|
||
Printed all double excitations greater than 0.060816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1543319862 4.1995869737
|
||
2 0.2485294300 6.7628298065
|
||
3 0.3091610053 8.4126988975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.868261640139610
|
||
@@ 3 2 -7.774064196412965
|
||
@@ 3 3 -7.713432621104205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.779489 |
|
||
| 3 1 | 2 1 | 2 | | 0.533880 |
|
||
| 3 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.596048 |
|
||
| 3 1 | 2 1 | 2 | | 0.735582 |
|
||
| 3 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
|
||
|
||
||T1||/||T2|| : 6.9947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.309857 |
|
||
| 3 1 | 3 1 | 3 | | 0.924174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3264500043 8.8831564924
|
||
2 0.5647563488 15.3678019931
|
||
3 0.6832100809 18.5910920074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.696143622087085
|
||
@@ 4 2 -7.457837277553743
|
||
@@ 4 3 -7.339383545490517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4451 %
|
||
|
||
Double Excitation Contribution : 9.5549 %
|
||
|
||
||T1||/||T2|| : 3.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1375 %
|
||
|
||
Double Excitation Contribution : 98.8625 %
|
||
|
||
||T1||/||T2|| : 0.1073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.026171 |
|
||
| 4 1 | 3 1 | 3 | | -0.102788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9112
|
||
|
||
Printed all single excitations greater than 0.021331
|
||
|
||
Printed all double excitations greater than 0.198859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0497 %
|
||
|
||
Double Excitation Contribution : 96.9503 %
|
||
|
||
||T1||/||T2|| : 0.1774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.052611 |
|
||
| 4 1 | 3 1 | 3 | | -0.165242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8750
|
||
|
||
Printed all single excitations greater than 0.034927
|
||
|
||
Printed all double excitations greater than 0.196927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3263349842 8.8800266368
|
||
2 0.5577978904 15.1784527069
|
||
3 0.6646526678 18.0861191105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.696258642166585
|
||
@@ 4 2 -7.464795735998646
|
||
@@ 4 3 -7.357940958558856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
|
||
|
||
||T1||/||T2|| : 6.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.197680
|
||
|
||
|
||
Printed all double excitations greater than 0.030376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.416379 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4840 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.015640 |
|
||
| 4 1 | 2 1 | 2 | | 0.049749 |
|
||
| 4 1 | 3 1 | 3 | | 0.049386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.014366
|
||
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
|
||
|
||
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 : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0225936263876143
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0225936342972517
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.022593634297
|
||
Final 2-norm of the CC vector function: 2.58863376D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9866670432
|
||
|
||
Total RSTAR energy: -8.0225936264
|
||
|
||
Total CC3 energy: -8.0225936343
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.249246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1311333999 3.5683213270
|
||
2 0.2301614587 6.2630118832
|
||
3 0.2492459021 6.7823260060
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.891460234413107
|
||
@@ 1 2 -7.792432175588560
|
||
@@ 1 3 -7.773347732153414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3319 %
|
||
|
||
Double Excitation Contribution : 9.6681 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
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 | | 0.883906 |
|
||
| 1 1 | 2 1 | 2 | | 0.212152 |
|
||
| 1 1 | 3 1 | 3 | | 0.251739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6124 %
|
||
|
||
Double Excitation Contribution : 8.3876 %
|
||
|
||
||T1||/||T2|| : 3.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.818768 |
|
||
| 1 1 | 3 1 | 3 | | -0.481600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.191429
|
||
|
||
Printed all double excitations greater than 0.057923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4953 %
|
||
|
||
Double Excitation Contribution : 8.5047 %
|
||
|
||
||T1||/||T2|| : 3.2800
|
||
|
||
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 | | -0.344468 |
|
||
| 1 1 | 2 1 | 2 | | 0.421414 |
|
||
| 1 1 | 3 1 | 3 | | 0.768917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058325
|
||
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= 0.249246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131133 3.568321
|
||
2 0.230161 6.263012
|
||
3 0.249246 6.782326
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.773347732153415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3319 %
|
||
|
||
Double Excitation Contribution : 9.6681 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
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 | | 0.883906 |
|
||
| 1 1 | 2 1 | 2 | | 0.212152 |
|
||
| 1 1 | 3 1 | 3 | | 0.251739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6124 %
|
||
|
||
Double Excitation Contribution : 8.3876 %
|
||
|
||
||T1||/||T2|| : 3.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.818768 |
|
||
| 1 1 | 3 1 | 3 | | -0.481600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.191429
|
||
|
||
Printed all double excitations greater than 0.057923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4953 %
|
||
|
||
Double Excitation Contribution : 8.5047 %
|
||
|
||
||T1||/||T2|| : 3.2800
|
||
|
||
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 | | -0.344468 |
|
||
| 1 1 | 2 1 | 2 | | 0.421414 |
|
||
| 1 1 | 3 1 | 3 | | 0.768917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058325
|
||
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= 0.230161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131133 3.568321
|
||
2 0.230161 6.263012
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.792432175588560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3319 %
|
||
|
||
Double Excitation Contribution : 9.6681 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
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 | | 0.883906 |
|
||
| 1 1 | 2 1 | 2 | | 0.212152 |
|
||
| 1 1 | 3 1 | 3 | | 0.251739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6124 %
|
||
|
||
Double Excitation Contribution : 8.3876 %
|
||
|
||
||T1||/||T2|| : 3.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.818768 |
|
||
| 1 1 | 3 1 | 3 | | -0.481600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.191429
|
||
|
||
Printed all double excitations greater than 0.057923
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131133 3.568321
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.891460234413107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3319 %
|
||
|
||
Double Excitation Contribution : 9.6681 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
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 | | 0.883906 |
|
||
| 1 1 | 2 1 | 2 | | 0.212152 |
|
||
| 1 1 | 3 1 | 3 | | 0.251739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062187
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.246205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1174364947 3.1956095769
|
||
2 0.2093580368 5.6969219768
|
||
3 0.2462050495 6.6995801969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.905157139620528
|
||
@@ 1 2 -7.813235597498856
|
||
@@ 1 3 -7.776388584778790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
|
||
|
||
||T1||/||T2|| : 8.6131
|
||
|
||
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 | | 0.874007 |
|
||
| 1 1 | 2 1 | 2 | | 0.339524 |
|
||
| 1 1 | 4 1 | 4 | | 0.222395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
|
||
|
||
||T1||/||T2|| : 7.8071
|
||
|
||
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 | | -0.227345 |
|
||
| 1 1 | 2 1 | 2 | | 0.776627 |
|
||
| 1 1 | 3 1 | 3 | | -0.495482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
|
||
|
||
||T1||/||T2|| : 6.6797
|
||
|
||
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 | | -0.387470 |
|
||
| 1 1 | 2 1 | 2 | | 0.316488 |
|
||
| 1 1 | 3 1 | 3 | | 0.765405 |
|
||
| 1 1 | 4 1 | 4 | | 0.331495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029611
|
||
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= 0.246205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117436 3.195610
|
||
2 0.209358 5.696922
|
||
3 0.246205 6.699580
|
||
|
||
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 -7.776388584778790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
|
||
|
||
||T1||/||T2|| : 8.6131
|
||
|
||
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 | | 0.874007 |
|
||
| 1 1 | 2 1 | 2 | | 0.339524 |
|
||
| 1 1 | 4 1 | 4 | | 0.222395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
|
||
|
||
||T1||/||T2|| : 7.8071
|
||
|
||
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 | | -0.227345 |
|
||
| 1 1 | 2 1 | 2 | | 0.776627 |
|
||
| 1 1 | 3 1 | 3 | | -0.495482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
|
||
|
||
||T1||/||T2|| : 6.6797
|
||
|
||
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 | | -0.387470 |
|
||
| 1 1 | 2 1 | 2 | | 0.316488 |
|
||
| 1 1 | 3 1 | 3 | | 0.765405 |
|
||
| 1 1 | 4 1 | 4 | | 0.331495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029611
|
||
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= 0.209358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117436 3.195610
|
||
2 0.209358 5.696922
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.813235597498856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
|
||
|
||
||T1||/||T2|| : 8.6131
|
||
|
||
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 | | 0.874007 |
|
||
| 1 1 | 2 1 | 2 | | 0.339524 |
|
||
| 1 1 | 4 1 | 4 | | 0.222395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
|
||
|
||
||T1||/||T2|| : 7.8071
|
||
|
||
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 | | -0.227345 |
|
||
| 1 1 | 2 1 | 2 | | 0.776627 |
|
||
| 1 1 | 3 1 | 3 | | -0.495482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025410
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117436 3.195610
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.905157139620528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
|
||
|
||
||T1||/||T2|| : 8.6131
|
||
|
||
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 | | 0.874007 |
|
||
| 1 1 | 2 1 | 2 | | 0.339524 |
|
||
| 1 1 | 4 1 | 4 | | 0.222395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.330471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1671900458 4.5494725733
|
||
2 0.2537862449 6.9058750181
|
||
3 0.3304708604 8.9925695533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.855403588463233
|
||
@@ 2 2 -7.768807389362939
|
||
@@ 2 3 -7.692122773868404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.808484 |
|
||
| 2 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.497043 |
|
||
| 2 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7534 %
|
||
|
||
Double Excitation Contribution : 9.2466 %
|
||
|
||
||T1||/||T2|| : 3.1329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.935444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190529
|
||
|
||
Printed all double excitations greater than 0.060816
|
||
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= 0.330471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167190 4.549473
|
||
2 0.253786 6.905875
|
||
3 0.330471 8.992570
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.692122773868403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.808484 |
|
||
| 2 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.497043 |
|
||
| 2 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7534 %
|
||
|
||
Double Excitation Contribution : 9.2466 %
|
||
|
||
||T1||/||T2|| : 3.1329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.935444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190529
|
||
|
||
Printed all double excitations greater than 0.060816
|
||
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= 0.253786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167190 4.549473
|
||
2 0.253786 6.905875
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.768807389362939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.808484 |
|
||
| 2 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.497043 |
|
||
| 2 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167190 4.549473
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.855403588463233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.808484 |
|
||
| 2 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.309161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1543319934 4.1995871676
|
||
2 0.2485294369 6.7628299941
|
||
3 0.3091610146 8.4126991504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.868261640924143
|
||
@@ 2 2 -7.774064197428410
|
||
@@ 2 3 -7.713432619718923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.779489 |
|
||
| 2 1 | 2 1 | 2 | | 0.533880 |
|
||
| 2 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.596048 |
|
||
| 2 1 | 2 1 | 2 | | 0.735582 |
|
||
| 2 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
|
||
|
||
||T1||/||T2|| : 6.9947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.309857 |
|
||
| 2 1 | 3 1 | 3 | | 0.924174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028305
|
||
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= 0.309161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154332 4.199587
|
||
2 0.248529 6.762830
|
||
3 0.309161 8.412699
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.713432619718923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.779489 |
|
||
| 2 1 | 2 1 | 2 | | 0.533880 |
|
||
| 2 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.596048 |
|
||
| 2 1 | 2 1 | 2 | | 0.735582 |
|
||
| 2 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
|
||
|
||
||T1||/||T2|| : 6.9947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.309857 |
|
||
| 2 1 | 3 1 | 3 | | 0.924174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028305
|
||
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= 0.248529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154332 4.199587
|
||
2 0.248529 6.762830
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.774064197428409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.779489 |
|
||
| 2 1 | 2 1 | 2 | | 0.533880 |
|
||
| 2 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.596048 |
|
||
| 2 1 | 2 1 | 2 | | 0.735582 |
|
||
| 2 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154332 4.199587
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.868261640924143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.779489 |
|
||
| 2 1 | 2 1 | 2 | | 0.533880 |
|
||
| 2 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.330471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1671900458 4.5494725733
|
||
2 0.2537862449 6.9058750181
|
||
3 0.3304708604 8.9925695533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.855403588463233
|
||
@@ 3 2 -7.768807389362941
|
||
@@ 3 3 -7.692122773868404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.808484 |
|
||
| 3 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.497043 |
|
||
| 3 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7534 %
|
||
|
||
Double Excitation Contribution : 9.2466 %
|
||
|
||
||T1||/||T2|| : 3.1329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.935444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190529
|
||
|
||
Printed all double excitations greater than 0.060816
|
||
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= 0.330471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167190 4.549473
|
||
2 0.253786 6.905875
|
||
3 0.330471 8.992570
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.692122773868404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.808484 |
|
||
| 3 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.497043 |
|
||
| 3 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7534 %
|
||
|
||
Double Excitation Contribution : 9.2466 %
|
||
|
||
||T1||/||T2|| : 3.1329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.935444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190529
|
||
|
||
Printed all double excitations greater than 0.060816
|
||
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= 0.253786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167190 4.549473
|
||
2 0.253786 6.905875
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.768807389362941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.808484 |
|
||
| 3 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8186 %
|
||
|
||
Double Excitation Contribution : 9.1814 %
|
||
|
||
||T1||/||T2|| : 3.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.497043 |
|
||
| 3 1 | 2 1 | 2 | | 0.788825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060602
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167190 4.549473
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.855403588463233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9901 %
|
||
|
||
Double Excitation Contribution : 10.0099 %
|
||
|
||
||T1||/||T2|| : 2.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.808484 |
|
||
| 3 1 | 2 1 | 2 | | 0.467466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.309161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1543319934 4.1995871676
|
||
2 0.2485294369 6.7628299941
|
||
3 0.3091610146 8.4126991504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.868261640924143
|
||
@@ 3 2 -7.774064197428411
|
||
@@ 3 3 -7.713432619718924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.779489 |
|
||
| 3 1 | 2 1 | 2 | | 0.533880 |
|
||
| 3 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.596048 |
|
||
| 3 1 | 2 1 | 2 | | 0.735582 |
|
||
| 3 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
|
||
|
||
||T1||/||T2|| : 6.9947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.309857 |
|
||
| 3 1 | 3 1 | 3 | | 0.924174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028305
|
||
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= 0.309161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154332 4.199587
|
||
2 0.248529 6.762830
|
||
3 0.309161 8.412699
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.713432619718924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.779489 |
|
||
| 3 1 | 2 1 | 2 | | 0.533880 |
|
||
| 3 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.596048 |
|
||
| 3 1 | 2 1 | 2 | | 0.735582 |
|
||
| 3 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
|
||
|
||
||T1||/||T2|| : 6.9947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.309857 |
|
||
| 3 1 | 3 1 | 3 | | 0.924174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028305
|
||
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= 0.248529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154332 4.199587
|
||
2 0.248529 6.762830
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.774064197428411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.779489 |
|
||
| 3 1 | 2 1 | 2 | | 0.533880 |
|
||
| 3 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
||
|
||
||T1||/||T2|| : 6.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.596048 |
|
||
| 3 1 | 2 1 | 2 | | 0.735582 |
|
||
| 3 1 | 3 1 | 3 | | 0.206036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029701
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154332 4.199587
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.868261640924143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
|
||
|
||
||T1||/||T2|| : 7.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.779489 |
|
||
| 3 1 | 2 1 | 2 | | 0.533880 |
|
||
| 3 1 | 3 1 | 3 | | 0.264489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.683210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3264500082 8.8831565985
|
||
2 0.5647563567 15.3678022070
|
||
3 0.6832100886 18.5910922173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.696143626097649
|
||
@@ 4 2 -7.457837277604596
|
||
@@ 4 3 -7.339383545688432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4451 %
|
||
|
||
Double Excitation Contribution : 9.5549 %
|
||
|
||
||T1||/||T2|| : 3.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1375 %
|
||
|
||
Double Excitation Contribution : 98.8625 %
|
||
|
||
||T1||/||T2|| : 0.1073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.026171 |
|
||
| 4 1 | 3 1 | 3 | | -0.102788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9112
|
||
|
||
Printed all single excitations greater than 0.021331
|
||
|
||
Printed all double excitations greater than 0.198859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0497 %
|
||
|
||
Double Excitation Contribution : 96.9503 %
|
||
|
||
||T1||/||T2|| : 0.1774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.052611 |
|
||
| 4 1 | 3 1 | 3 | | -0.165242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8750
|
||
|
||
Printed all single excitations greater than 0.034927
|
||
|
||
Printed all double excitations greater than 0.196927
|
||
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= 0.683210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326450 8.883157
|
||
2 0.564756 15.367802
|
||
3 0.683210 18.591092
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.339383545688432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4451 %
|
||
|
||
Double Excitation Contribution : 9.5549 %
|
||
|
||
||T1||/||T2|| : 3.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1375 %
|
||
|
||
Double Excitation Contribution : 98.8625 %
|
||
|
||
||T1||/||T2|| : 0.1073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.026171 |
|
||
| 4 1 | 3 1 | 3 | | -0.102788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9112
|
||
|
||
Printed all single excitations greater than 0.021331
|
||
|
||
Printed all double excitations greater than 0.198859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0497 %
|
||
|
||
Double Excitation Contribution : 96.9503 %
|
||
|
||
||T1||/||T2|| : 0.1774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.052611 |
|
||
| 4 1 | 3 1 | 3 | | -0.165242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8750
|
||
|
||
Printed all single excitations greater than 0.034927
|
||
|
||
Printed all double excitations greater than 0.196927
|
||
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= 0.564756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326450 8.883157
|
||
2 0.564756 15.367802
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.457837277604595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4451 %
|
||
|
||
Double Excitation Contribution : 9.5549 %
|
||
|
||
||T1||/||T2|| : 3.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1375 %
|
||
|
||
Double Excitation Contribution : 98.8625 %
|
||
|
||
||T1||/||T2|| : 0.1073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.026171 |
|
||
| 4 1 | 3 1 | 3 | | -0.102788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9112
|
||
|
||
Printed all single excitations greater than 0.021331
|
||
|
||
Printed all double excitations greater than 0.198859
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326450 8.883157
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.696143626097649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4451 %
|
||
|
||
Double Excitation Contribution : 9.5549 %
|
||
|
||
||T1||/||T2|| : 3.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.664653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3263349923 8.8800268556
|
||
2 0.5577978983 15.1784529221
|
||
3 0.6646526758 18.0861193264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.696258642034416
|
||
@@ 4 2 -7.464795735998626
|
||
@@ 4 3 -7.357940958534498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
|
||
|
||
||T1||/||T2|| : 6.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.197680
|
||
|
||
|
||
Printed all double excitations greater than 0.030376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.416379 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4840 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.015640 |
|
||
| 4 1 | 2 1 | 2 | | 0.049749 |
|
||
| 4 1 | 3 1 | 3 | | 0.049386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.014366
|
||
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
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= 0.664653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326335 8.880027
|
||
2 0.557798 15.178453
|
||
3 0.664653 18.086119
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.357940958534498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
|
||
|
||
||T1||/||T2|| : 6.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.197680
|
||
|
||
|
||
Printed all double excitations greater than 0.030376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.416379 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4840 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.015640 |
|
||
| 4 1 | 2 1 | 2 | | 0.049749 |
|
||
| 4 1 | 3 1 | 3 | | 0.049386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.014366
|
||
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
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= 0.557798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326335 8.880027
|
||
2 0.557798 15.178453
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.464795735998626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
|
||
|
||
||T1||/||T2|| : 6.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.197680
|
||
|
||
|
||
Printed all double excitations greater than 0.030376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.416379 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326335 8.880027
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.696258642034416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
|
||
|
||
||T1||/||T2|| : 6.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.197680
|
||
|
||
|
||
Printed all double excitations greater than 0.030376
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9866670432
|
||
Total MP2 energy: -8.0141701607
|
||
Total CC2 energy: -8.0142807154
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1400252 | 3.81028 | 30731.969 | 95.74 |
|
||
| ^1A1 | 2 | 0.2381606 | 6.48068 | 52270.201 | 96.43 |
|
||
| ^1A1 | 3 | 0.2552845 | 6.94665 | 56028.475 | 95.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1204384 | 3.27730 | 26433.183 | 99.48 |
|
||
| ^3A1 | 2 | 0.2125247 | 5.78309 | 46643.778 | 99.31 |
|
||
| ^3A1 | 3 | 0.2516760 | 6.84845 | 55236.499 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1758434 | 4.78494 | 38593.159 | 95.15 |
|
||
| ^1B1 | 2 | 0.2606469 | 7.09256 | 57205.393 | 95.45 |
|
||
| ^1B1 | 3 | 0.3395457 | 9.23951 | 74521.670 | 96.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1602299 | 4.36008 | 35166.408 | 99.38 |
|
||
| ^3B1 | 2 | 0.2541444 | 6.91562 | 55778.239 | 98.99 |
|
||
| ^3B1 | 3 | 0.3153150 | 8.58016 | 69203.639 | 99.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1758434 | 4.78494 | 38593.159 | 95.15 |
|
||
| ^1B2 | 2 | 0.2606469 | 7.09256 | 57205.393 | 95.45 |
|
||
| ^1B2 | 3 | 0.3395457 | 9.23951 | 74521.670 | 96.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1602299 | 4.36008 | 35166.408 | 99.38 |
|
||
| ^3B2 | 2 | 0.2541444 | 6.91562 | 55778.239 | 98.99 |
|
||
| ^3B2 | 3 | 0.3153150 | 8.58016 | 69203.639 | 99.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3343831 | 9.09903 | 73388.609 | 95.29 |
|
||
| ^1A2 | 2 | 0.6660183 | 18.12328 | 146174.118 | 0.08 |
|
||
| ^1A2 | 3 | 0.7517293 | 20.45559 | 164985.501 | 5.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3352307 | 9.12209 | 73574.624 | 99.18 |
|
||
| ^3A2 | 2 | 0.6657363 | 18.11561 | 146112.235 | 0.00 |
|
||
| ^3A2 | 3 | 0.7524041 | 20.47396 | 165133.620 | 3.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8742555583
|
||
2 ^1A1 -7.7761201541
|
||
3 ^1A1 -7.7589961966
|
||
1 ^3A1 -7.8938422696
|
||
2 ^3A1 -7.8017560233
|
||
3 ^3A1 -7.7626047051
|
||
1 ^1B1 -7.8384373426
|
||
2 ^1B1 -7.7536337657
|
||
3 ^1B1 -7.6747349991
|
||
1 ^3B1 -7.8540507691
|
||
2 ^3B1 -7.7601363586
|
||
3 ^3B1 -7.6989657343
|
||
1 ^1B2 -7.8384373426
|
||
2 ^1B2 -7.7536337657
|
||
3 ^1B2 -7.6747349991
|
||
1 ^3B2 -7.8540507691
|
||
2 ^3B2 -7.7601363586
|
||
3 ^3B2 -7.6989657343
|
||
1 ^1A2 -7.6798976047
|
||
2 ^1A2 -7.3482624209
|
||
3 ^1A2 -7.2625514530
|
||
1 ^3A2 -7.6790500599
|
||
2 ^3A2 -7.3485443838
|
||
3 ^3A2 -7.2618765720
|
||
|
||
|
||
Total SCF energy: -7.9866670432
|
||
Total RSTAR energy: -8.0142807154
|
||
Total CCSD energy: -8.0225936264
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.451 | 90.33 |
|
||
| ^1A1 | 2 | 0.2301615 | 6.26301 | 50514.601 | 91.61 |
|
||
| ^1A1 | 3 | 0.2492459 | 6.78233 | 54703.151 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1174365 | 3.19561 | 25774.332 | 98.67 |
|
||
| ^3A1 | 2 | 0.2093580 | 5.69692 | 45948.774 | 98.39 |
|
||
| ^3A1 | 3 | 0.2462050 | 6.69958 | 54035.760 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1671900 | 4.54947 | 36693.972 | 89.99 |
|
||
| ^1B1 | 2 | 0.2537862 | 6.90587 | 55699.641 | 90.82 |
|
||
| ^1B1 | 3 | 0.3304709 | 8.99257 | 72529.969 | 90.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1543320 | 4.19959 | 33871.955 | 98.14 |
|
||
| ^3B1 | 2 | 0.2485294 | 6.76283 | 54545.905 | 97.79 |
|
||
| ^3B1 | 3 | 0.3091610 | 8.41270 | 67852.997 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1671900 | 4.54947 | 36693.972 | 89.99 |
|
||
| ^1B2 | 2 | 0.2537862 | 6.90587 | 55699.641 | 90.82 |
|
||
| ^1B2 | 3 | 0.3304709 | 8.99257 | 72529.969 | 90.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1543320 | 4.19959 | 33871.955 | 98.14 |
|
||
| ^3B2 | 2 | 0.2485294 | 6.76283 | 54545.905 | 97.79 |
|
||
| ^3B2 | 3 | 0.3091610 | 8.41270 | 67852.997 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3264500 | 8.88316 | 71647.494 | 90.45 |
|
||
| ^1A2 | 2 | 0.5647563 | 15.36780 | 123949.690 | 1.14 |
|
||
| ^1A2 | 3 | 0.6832101 | 18.59109 | 149947.279 | 3.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3263350 | 8.88003 | 71622.250 | 97.69 |
|
||
| ^3A2 | 2 | 0.5577979 | 15.17845 | 122422.485 | 0.00 |
|
||
| ^3A2 | 3 | 0.6646527 | 18.08612 | 145874.398 | 0.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8914602438
|
||
2 ^1A1 -7.7924321675
|
||
3 ^1A1 -7.7733477288
|
||
1 ^3A1 -7.9051571264
|
||
2 ^3A1 -7.8132356040
|
||
3 ^3A1 -7.7763885837
|
||
1 ^1B1 -7.8554035847
|
||
2 ^1B1 -7.7688073854
|
||
3 ^1B1 -7.6921227690
|
||
1 ^3B1 -7.8682616401
|
||
2 ^3B1 -7.7740641964
|
||
3 ^3B1 -7.7134326211
|
||
1 ^1B2 -7.8554035847
|
||
2 ^1B2 -7.7688073854
|
||
3 ^1B2 -7.6921227690
|
||
1 ^3B2 -7.8682616401
|
||
2 ^3B2 -7.7740641964
|
||
3 ^3B2 -7.7134326211
|
||
1 ^1A2 -7.6961436221
|
||
2 ^1A2 -7.4578372776
|
||
3 ^1A2 -7.3393835455
|
||
1 ^3A2 -7.6962586422
|
||
2 ^3A2 -7.4647957360
|
||
3 ^3A2 -7.3579409586
|
||
|
||
|
||
Total SCF energy: -7.9866670432
|
||
Total RSTAR energy: -8.0225936264
|
||
Total CC3 energy: -8.0225936343
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.454 | 90.33 |
|
||
| ^1A1 | 2 | 0.2301615 | 6.26301 | 50514.601 | 91.61 |
|
||
| ^1A1 | 3 | 0.2492459 | 6.78233 | 54703.152 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1174365 | 3.19561 | 25774.331 | 98.67 |
|
||
| ^3A1 | 2 | 0.2093580 | 5.69692 | 45948.778 | 98.39 |
|
||
| ^3A1 | 3 | 0.2462050 | 6.69958 | 54035.762 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1671900 | 4.54947 | 36693.973 | 89.99 |
|
||
| ^1B1 | 2 | 0.2537862 | 6.90588 | 55699.642 | 90.82 |
|
||
| ^1B1 | 3 | 0.3304709 | 8.99257 | 72529.970 | 90.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1543320 | 4.19959 | 33871.957 | 98.14 |
|
||
| ^3B1 | 2 | 0.2485294 | 6.76283 | 54545.906 | 97.79 |
|
||
| ^3B1 | 3 | 0.3091610 | 8.41270 | 67852.999 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1671900 | 4.54947 | 36693.973 | 89.99 |
|
||
| ^1B2 | 2 | 0.2537862 | 6.90588 | 55699.642 | 90.82 |
|
||
| ^1B2 | 3 | 0.3304709 | 8.99257 | 72529.970 | 90.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1543320 | 4.19959 | 33871.957 | 98.14 |
|
||
| ^3B2 | 2 | 0.2485294 | 6.76283 | 54545.906 | 97.79 |
|
||
| ^3B2 | 3 | 0.3091610 | 8.41270 | 67852.999 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3264500 | 8.88316 | 71647.495 | 90.45 |
|
||
| ^1A2 | 2 | 0.5647564 | 15.36780 | 123949.692 | 1.14 |
|
||
| ^1A2 | 3 | 0.6832101 | 18.59109 | 149947.281 | 3.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3263350 | 8.88003 | 71622.251 | 97.69 |
|
||
| ^3A2 | 2 | 0.5577979 | 15.17845 | 122422.487 | 0.00 |
|
||
| ^3A2 | 3 | 0.6646527 | 18.08612 | 145874.400 | 0.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8914602344
|
||
2 ^1A1 -7.7924321756
|
||
3 ^1A1 -7.7733477322
|
||
1 ^3A1 -7.9051571396
|
||
2 ^3A1 -7.8132355975
|
||
3 ^3A1 -7.7763885848
|
||
1 ^1B1 -7.8554035885
|
||
2 ^1B1 -7.7688073894
|
||
3 ^1B1 -7.6921227739
|
||
1 ^3B1 -7.8682616409
|
||
2 ^3B1 -7.7740641974
|
||
3 ^3B1 -7.7134326197
|
||
1 ^1B2 -7.8554035885
|
||
2 ^1B2 -7.7688073894
|
||
3 ^1B2 -7.6921227739
|
||
1 ^3B2 -7.8682616409
|
||
2 ^3B2 -7.7740641974
|
||
3 ^3B2 -7.7134326197
|
||
1 ^1A2 -7.6961436261
|
||
2 ^1A2 -7.4578372776
|
||
3 ^1A2 -7.3393835457
|
||
1 ^3A2 -7.6962586420
|
||
2 ^3A2 -7.4647957360
|
||
3 ^3A2 -7.3579409585
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 275.865 43.324
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:44 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 37 seconds
|
||
Total wall time used in DALTON: 43.44 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:44 2019
|
||
Host name : nazare020.cluster
|