8800 lines
379 KiB
Plaintext
8800 lines
379 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Sat Jan 18 07:26:53 2020
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Host name : cribbar001
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
|
||
.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
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||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
1 0
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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||
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BASIS
|
||
cc-pVQZ
|
||
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 1.200
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
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****************************************************************************
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|
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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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-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
|
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
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.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
3 : 0.00000000 0.00000000 -0.15072478 Isotope 1
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||
1 : 0.00000000 0.00000000 1.04927522 Isotope 1
|
||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 120 105
|
||
----------------------------------------------------------------------
|
||
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 -0.1507247786
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
|
||
|
||
|
||
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 : 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.355351 0.000000 1.000000 0.000000
|
||
IC 0.355351 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1422194.98 MHz ( 47.439318 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 46 24 24 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 H s 71
|
||
32 H s 72
|
||
33 H s 73
|
||
34 H s 74
|
||
35 H pz 77
|
||
36 H pz 80
|
||
37 H pz 83
|
||
38 H dxx 84
|
||
39 H dyy 87
|
||
40 H dzz 89
|
||
41 H dxx 90
|
||
42 H dyy 93
|
||
43 H dzz 95
|
||
44 H fxxz 98
|
||
45 H fyyz 103
|
||
46 H fzzz 105
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
47 Li px 6
|
||
48 Li px 9
|
||
49 Li px 12
|
||
50 Li px 15
|
||
51 Li dxz 20
|
||
52 Li dxz 26
|
||
53 Li dxz 32
|
||
54 Li fxxx 36
|
||
55 Li fxyy 39
|
||
56 Li fxzz 41
|
||
57 Li fxxx 46
|
||
58 Li fxyy 49
|
||
59 Li fxzz 51
|
||
60 Li g500 58
|
||
61 Li g500 63
|
||
62 Li g500 65
|
||
63 H px 75
|
||
64 H px 78
|
||
65 H px 81
|
||
66 H dxz 86
|
||
67 H dxz 92
|
||
68 H fxxx 96
|
||
69 H fxyy 99
|
||
70 H fxzz 101
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
71 Li py 7
|
||
72 Li py 10
|
||
73 Li py 13
|
||
74 Li py 16
|
||
75 Li dyz 22
|
||
76 Li dyz 28
|
||
77 Li dyz 34
|
||
78 Li fxxy 37
|
||
79 Li fyyy 42
|
||
80 Li fyzz 44
|
||
81 Li fxxy 47
|
||
82 Li fyyy 52
|
||
83 Li fyzz 54
|
||
84 Li g500 60
|
||
85 Li g500 67
|
||
86 Li g500 69
|
||
87 H py 76
|
||
88 H py 79
|
||
89 H py 82
|
||
90 H dyz 88
|
||
91 H dyz 94
|
||
92 H fxxy 97
|
||
93 H fyyy 102
|
||
94 H fyzz 104
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
95 Li dxy 19
|
||
96 Li dxy 25
|
||
97 Li dxy 31
|
||
98 Li fxyz 40
|
||
99 Li fxyz 50
|
||
100 Li g500 57
|
||
101 Li g500 62
|
||
102 Li g500 64
|
||
103 H dxy 85
|
||
104 H dxy 91
|
||
105 H fxyz 100
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.59710089 1.51767897 5.06243213
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
||
HERMIT - Megabytes written: 40.878
|
||
|
||
Time used in TWOINT is 1.54 seconds
|
||
Total CPU time used in HERMIT: 1.77 seconds
|
||
Total wall time used in HERMIT: 0.57 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
|
||
-2.600267 -0.480772 -0.151549 -0.071412
|
||
|
||
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) : Sat Jan 18 07:26:54 2020
|
||
Host name : cribbar001
|
||
|
||
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 105 | 46 24 24 11
|
||
@ Number of basis functions 105 | 46 24 24 11
|
||
|
||
** 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 )
|
||
CPU time used in FORMSUP is 0.82 seconds
|
||
WALL time used in FORMSUP is 0.26 seconds
|
||
@ 1 -7.42476596086 1.74D+00 -7.42D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.804884
|
||
@ MULPOP Li 0.56; H -0.56;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.50719537625 2.82D-01 -8.24D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.859436
|
||
@ MULPOP Li -0.06; H 0.06;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.51636252496 8.01D-02 -9.17D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.865012
|
||
@ MULPOP Li -0.03; H 0.03;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.51877789416 3.71D-02 -2.42D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.866447
|
||
@ MULPOP Li 0.05; H -0.05;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.51976808355 9.53D-03 -9.90D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.867032
|
||
@ MULPOP Li 0.11; H -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.51985840531 2.08D-03 -9.03D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.867046
|
||
@ MULPOP Li 0.11; H -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.51986273286 2.87D-04 -4.33D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.867081
|
||
@ MULPOP Li 0.11; H -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.51986276594 4.23D-05 -3.31D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.867077
|
||
@ MULPOP Li 0.11; H -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.51986276649 4.84D-06 -5.49D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.867077
|
||
@ MULPOP Li 0.11; H -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.51986276650 9.52D-07 -9.58D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -7.519862766502 9.52D-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 -2.61175534 -0.29059419 -0.00160447 0.04913455 0.05409472
|
||
0.14728078 0.17155199 0.17610863 0.18230325 0.35533872
|
||
0.39467858 0.44840503 0.45924515 0.46244841 0.50757974
|
||
0.68832471 0.80239482 0.93400397 0.99521833 1.03836925
|
||
1.18229410 1.23899499
|
||
|
||
2 B1 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
|
||
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
|
||
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
|
||
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
|
||
|
||
3 B2 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
|
||
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
|
||
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
|
||
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
|
||
|
||
4 A2 0.17155199 0.45924515 0.50757974 0.99521833 1.23899499
|
||
1.25164664 1.31769853 1.95612559 3.18403015 6.28555636
|
||
8.86106496
|
||
|
||
E(LUMO) : -0.00160447 au (symmetry 1)
|
||
- E(HOMO) : -0.29059419 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28898973 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.500 0.432
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.519862766502
|
||
@ Nuclear repulsion: 2.500000000000
|
||
@ Electronic energy: -10.019862766502
|
||
|
||
@ Final gradient norm: 0.000000952121
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : cribbar001
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 18Jan20 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 0.9954 0.0458 -0.0089 0.0085 0.0270 -0.0801 -0.0000
|
||
2 Li :s 0.0148 0.5046 0.0239 -0.0389 -0.0359 -0.0219 -0.0000
|
||
3 Li :s 0.1477 -0.0070 13.5242 9.6009 44.9045 52.0928 -0.0000
|
||
4 Li :s 0.1795 0.4399 -20.7846 -33.0618 -67.1951 -91.4103 0.0000
|
||
5 Li :s -0.0058 0.0167 2.5999 3.8269 5.9506 5.5146 -0.0000
|
||
6 Li :pz 0.0413 0.2001 -0.0730 -0.0491 0.0561 -0.0084 -0.0000
|
||
7 Li :pz 0.0156 0.0130 -0.3005 -2.5463 0.1165 -6.2915 0.0000
|
||
8 Li :pz -0.0001 0.0593 0.2388 -1.6795 2.0403 -0.5485 -0.0000
|
||
9 Li :pz -0.0001 0.0027 -0.5449 1.4233 -1.0546 0.5276 0.0000
|
||
10 Li :dxx -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 0.4100
|
||
11 Li :dyy -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 -0.4100
|
||
12 Li :dzz -0.0036 -0.0056 -0.0828 0.0982 -0.3183 -0.3540 0.0000
|
||
13 Li :dxx -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 -1.8354
|
||
14 Li :dyy -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 1.8354
|
||
15 Li :dzz -0.0451 0.0101 0.5725 0.1558 1.9280 2.9720 -0.0000
|
||
16 Li :dxx -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 0.9090
|
||
17 Li :dyy -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 -0.9090
|
||
18 Li :dzz -0.0282 -0.0316 2.5890 3.2506 8.1391 12.4787 -0.0000
|
||
19 Li :fxxz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 0.0138
|
||
20 Li :fyyz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 -0.0138
|
||
21 Li :fzzz -0.0006 0.0109 0.0392 0.0927 0.0990 0.3979 -0.0000
|
||
22 Li :fxxz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 -0.0421
|
||
23 Li :fyyz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 0.0421
|
||
24 Li :fzzz -0.0022 0.0112 0.1518 0.0097 0.4167 1.2542 -0.0000
|
||
25 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 0.1397
|
||
26 Li :g500 0.0014 -0.0009 -0.0159 0.0085 -0.0297 -0.1174 -0.0000
|
||
27 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 0.1398
|
||
28 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 -0.1397
|
||
29 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 -0.1398
|
||
30 Li :g500 0.0005 -0.0019 -0.0171 0.0173 -0.0762 -0.0524 0.0000
|
||
31 H :s 0.3561 0.8744 -0.1696 -0.1365 0.1860 0.1621 0.0000
|
||
32 H :s -0.1006 -0.0155 0.0947 0.0551 0.1881 0.5969 -0.0000
|
||
33 H :s -0.2297 -0.0814 0.7172 1.1306 1.6201 7.7036 -0.0000
|
||
34 H :s -0.0853 -0.0699 -3.9204 7.3725 -12.8618 -17.6909 0.0000
|
||
35 H :pz -0.0259 0.0044 0.0048 0.0491 -0.0036 0.1089 -0.0000
|
||
36 H :pz 0.0553 -0.0234 -0.0181 -0.1964 -0.0087 -0.4645 0.0000
|
||
37 H :pz 0.0241 0.0145 -0.1587 -0.3448 -0.3969 -1.1267 0.0000
|
||
41 H :dxx -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 -0.0004
|
||
42 H :dyy -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 0.0004
|
||
43 H :dzz -0.0127 -0.0042 0.0156 0.0223 0.0323 0.0810 -0.0000
|
||
44 H :fxxz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 -0.0002
|
||
45 H :fyyz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 0.0002
|
||
46 H :fzzz -0.0050 0.0019 0.0011 0.0171 -0.0014 0.0389 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0604 0.1224 0.2262 0.0713 -0.2179
|
||
2 Li :s 0.2118 0.2983 0.5898 0.2308 -0.2298
|
||
3 Li :s 76.4088 -13.4558-110.6545 47.4293 0.4887
|
||
4 Li :s -96.7579 -27.0453 160.6390 10.3696 29.1814
|
||
5 Li :s 5.5645 2.6510 -6.6342 -1.3004 -1.9165
|
||
6 Li :pz -0.1303 0.0251 0.0592 0.1950 -0.0014
|
||
7 Li :pz 2.2651 -3.3753 11.4007 5.8597 -4.7160
|
||
8 Li :pz 4.0394 -4.5339 -2.6288 5.5444 1.3170
|
||
9 Li :pz -1.0517 1.0457 0.1956 -0.8541 -0.0453
|
||
10 Li :dxx 0.0732 0.1528 -0.8014 -0.1012 -0.2781
|
||
11 Li :dyy 0.0732 0.1528 -0.8014 -0.1012 -0.2781
|
||
12 Li :dzz -0.7123 0.7784 1.8327 -2.9939 -0.8645
|
||
13 Li :dxx 0.8866 -1.2896 -5.8506 1.0365 4.8072
|
||
14 Li :dyy 0.8866 -1.2896 -5.8506 1.0365 4.8072
|
||
15 Li :dzz 3.8097 -2.4146 -10.7145 10.4859 2.6080
|
||
16 Li :dxx 11.8644 2.8736 -21.3867 -0.2803 -3.4568
|
||
17 Li :dyy 11.8644 2.8736 -21.3867 -0.2803 -3.4568
|
||
18 Li :dzz 12.4935 0.5700 -23.7743 1.3478 -1.0316
|
||
19 Li :fxxz 0.1639 -0.1800 -1.2121 0.1997 0.6126
|
||
20 Li :fyyz 0.1639 -0.1800 -1.2121 0.1997 0.6126
|
||
21 Li :fzzz 0.0854 0.0254 -0.8391 -0.1735 0.2505
|
||
22 Li :fxxz 0.4233 -0.7014 -3.1512 1.6885 1.6388
|
||
23 Li :fyyz 0.4233 -0.7014 -3.1512 1.6885 1.6388
|
||
24 Li :fzzz 0.6559 -0.9192 -3.4902 1.8293 1.9114
|
||
25 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
|
||
26 Li :g500 0.0207 0.1208 -0.0555 0.0378 -0.3861
|
||
27 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
|
||
28 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
|
||
29 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
|
||
30 Li :g500 -0.1851 0.1547 0.4207 -0.7925 -0.1000
|
||
31 H :s -0.1846 0.2136 0.1498 0.3137 -0.2731
|
||
32 H :s 0.2625 -0.1833 -1.1269 -0.4627 0.6759
|
||
33 H :s 1.8664 -2.6231 -20.3872 8.5065 9.0963
|
||
34 H :s -28.6203 37.9477 66.6764 -71.8088 -37.5290
|
||
35 H :pz -0.0375 0.0648 -0.1799 -0.0763 0.0524
|
||
36 H :pz 0.1355 -0.2576 0.8130 0.2938 -0.2110
|
||
37 H :pz -0.5145 -0.4077 2.4517 1.3729 0.1057
|
||
41 H :dxx 0.0478 -0.0307 -0.1292 -0.0982 0.0903
|
||
42 H :dyy 0.0478 -0.0307 -0.1292 -0.0982 0.0903
|
||
43 H :dzz 0.0462 0.0285 -0.1370 -0.2088 0.0143
|
||
44 H :fxxz -0.0155 0.0259 -0.0611 -0.0307 0.0138
|
||
45 H :fyyz -0.0155 0.0259 -0.0611 -0.0307 0.0138
|
||
46 H :fzzz -0.0155 0.0217 -0.0640 -0.0222 0.0210
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0169 -0.0907 -0.0294 0.0832 -0.0101 -0.0000 -0.0124
|
||
2 Li :px -1.1784 -2.6371 -2.1835 -6.2955 0.9988 -0.0000 -5.6777
|
||
3 Li :px -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
|
||
4 Li :px 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614
|
||
5 Li :dxz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
|
||
6 Li :dxz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
|
||
7 Li :dxz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229
|
||
8 Li :fxxx 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
|
||
9 Li :fxyy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
|
||
10 Li :fxzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
|
||
11 Li :fxxx 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
|
||
12 Li :fxyy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
|
||
13 Li :fxzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
|
||
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
|
||
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
|
||
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
|
||
17 H :px 0.0123 0.0112 0.0154 0.0335 -0.3363 -0.0000 -0.3287
|
||
18 H :px -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
|
||
19 H :px 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
|
||
20 H :dxz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
|
||
21 H :dxz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 -0.0000 -0.0825
|
||
22 H :fxxx 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
|
||
23 H :fxyy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
|
||
24 H :fxzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px 0.3678 -0.0656 -0.2067
|
||
2 Li :px 16.7179 8.9060 33.2884
|
||
3 Li :px 3.3150 0.5261 2.6664
|
||
4 Li :px -0.7880 -0.0900 -0.5506
|
||
5 Li :dxz 3.4232 4.8664 6.6167
|
||
6 Li :dxz -2.6584 -13.0116 -2.9306
|
||
7 Li :dxz 0.1391 1.5185 0.0289
|
||
8 Li :fxxx -0.8727 -0.4849 -1.9655
|
||
9 Li :fxyy -0.8727 -0.4849 -1.9655
|
||
10 Li :fxzz 0.4437 0.0987 1.0769
|
||
11 Li :fxxx -1.9406 -0.7901 -2.9980
|
||
12 Li :fxyy -1.9406 -0.7901 -2.9980
|
||
13 Li :fxzz -2.0010 -0.7569 -3.3559
|
||
14 Li :g500 0.3432 1.2759 0.3956
|
||
15 Li :g500 0.3432 1.2759 0.3956
|
||
16 Li :g500 0.5939 1.4282 1.0520
|
||
17 H :px -0.0873 -0.2623 0.1902
|
||
18 H :px 0.3076 1.0239 -0.9195
|
||
19 H :px -7.7936 -4.5195 -15.7285
|
||
20 H :dxz -0.0264 -0.0065 -0.0371
|
||
21 H :dxz 0.3021 0.1016 0.5970
|
||
22 H :fxxx -0.0375 -0.0974 0.0665
|
||
23 H :fxyy -0.0375 -0.0974 0.0665
|
||
24 H :fxzz -0.0448 -0.1013 0.0472
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0169 -0.0907 -0.0294 0.0832 -0.0101 0.0000 -0.0124
|
||
2 Li :py -1.1784 -2.6371 -2.1835 -6.2955 0.9988 0.0000 -5.6777
|
||
3 Li :py -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
|
||
4 Li :py 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614
|
||
5 Li :dyz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
|
||
6 Li :dyz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
|
||
7 Li :dyz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229
|
||
8 Li :fxxy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
|
||
9 Li :fyyy 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
|
||
10 Li :fyzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
|
||
11 Li :fxxy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
|
||
12 Li :fyyy 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
|
||
13 Li :fyzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
|
||
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
|
||
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
|
||
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
|
||
17 H :py 0.0123 0.0112 0.0154 0.0335 -0.3363 0.0000 -0.3287
|
||
18 H :py -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
|
||
19 H :py 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
|
||
20 H :dyz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
|
||
21 H :dyz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 0.0000 -0.0825
|
||
22 H :fxxy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
|
||
23 H :fyyy 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
|
||
24 H :fyzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py 0.3678 -0.0656 -0.2067
|
||
2 Li :py 16.7179 8.9060 33.2884
|
||
3 Li :py 3.3150 0.5261 2.6664
|
||
4 Li :py -0.7880 -0.0900 -0.5506
|
||
5 Li :dyz 3.4232 4.8664 6.6167
|
||
6 Li :dyz -2.6584 -13.0116 -2.9306
|
||
7 Li :dyz 0.1391 1.5185 0.0289
|
||
8 Li :fxxy -0.8727 -0.4849 -1.9655
|
||
9 Li :fyyy -0.8727 -0.4849 -1.9655
|
||
10 Li :fyzz 0.4437 0.0987 1.0769
|
||
11 Li :fxxy -1.9406 -0.7901 -2.9980
|
||
12 Li :fyyy -1.9406 -0.7901 -2.9980
|
||
13 Li :fyzz -2.0010 -0.7569 -3.3559
|
||
14 Li :g500 0.3432 1.2759 0.3956
|
||
15 Li :g500 0.3432 1.2759 0.3956
|
||
16 Li :g500 0.5939 1.4282 1.0520
|
||
17 H :py -0.0873 -0.2623 0.1902
|
||
18 H :py 0.3076 1.0239 -0.9195
|
||
19 H :py -7.7936 -4.5195 -15.7285
|
||
20 H :dyz -0.0264 -0.0065 -0.0371
|
||
21 H :dyz 0.3021 0.1016 0.5970
|
||
22 H :fxxy -0.0375 -0.0974 0.0665
|
||
23 H :fyyy -0.0375 -0.0974 0.0665
|
||
24 H :fyzz -0.0448 -0.1013 0.0472
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.8200 1.5736 0.9934 3.0509 0.1264 0.0000 0.4389
|
||
2 Li :dxy 3.6708 -7.5562 -4.2735 -11.5426 0.3289 0.0000 -0.4716
|
||
3 Li :dxy -1.8181 1.5924 0.8628 1.4450 -0.0249 0.0000 0.0665
|
||
4 Li :fxyz -0.0276 -0.2573 0.4570 -0.2131 0.0596 0.0000 1.7700
|
||
5 Li :fxyz 0.0842 0.7223 -1.1378 0.1093 0.0535 -0.0000 -1.0797
|
||
6 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 0.2887 0.0213
|
||
7 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 -0.2887 0.0213
|
||
8 Li :g500 -0.2796 0.5452 0.3647 1.0626 0.6427 -0.0000 0.0935
|
||
9 H :dxy -0.0004 -0.0107 0.0140 -0.0050 0.0308 0.0000 0.0430
|
||
10 H :dxy 0.0008 0.0719 -0.1123 0.0648 -0.2241 0.0000 -0.2996
|
||
11 H :fxyz 0.0004 -0.0011 0.0040 -0.0086 -0.0114 -0.0000 0.0048
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.7728 -1.1103 0.0335
|
||
2 Li :dxy 10.1344 -1.7898 2.3553
|
||
3 Li :dxy -0.9766 0.1410 -0.2211
|
||
4 Li :fxyz 0.0321 -1.1962 0.0302
|
||
5 Li :fxyz -0.0075 0.5156 -0.0323
|
||
6 Li :g500 -1.1217 0.2717 -0.2601
|
||
7 Li :g500 -1.1217 0.2717 -0.2601
|
||
8 Li :g500 -1.1202 0.0021 -0.3332
|
||
9 H :dxy 0.0151 -0.1614 -0.1249
|
||
10 H :dxy -0.1273 1.9948 -0.1195
|
||
11 H :fxyz 0.0138 -0.0292 1.0549
|
||
|
||
Total CPU time used in SIRIUS : 1.53 seconds
|
||
Total wall time used in SIRIUS : 0.46 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : cribbar001
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| 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 -2.6118
|
||
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 : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.5507632360894927
|
||
Iter. 1: Coupled cluster CC2 energy : -7.5507609427612090
|
||
Iter. 2: Coupled cluster CC2 energy : -7.5508298319900167
|
||
Iter. 3: Coupled cluster CC2 energy : -7.5508329849967861
|
||
Iter. 4: Coupled cluster CC2 energy : -7.5508316989987740
|
||
Iter. 5: Coupled cluster CC2 energy : -7.5508325946066277
|
||
Iter. 6: Coupled cluster CC2 energy : -7.5508326439971531
|
||
Iter. 7: Coupled cluster CC2 energy : -7.5508326153112613
|
||
Iter. 8: Coupled cluster CC2 energy : -7.5508326176861864
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.550832617686
|
||
Final 2-norm of the CC vector function: 4.87504002D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.5198627665
|
||
|
||
Total MP2 energy: -7.5507632361
|
||
|
||
Total CC2 energy: -7.5508326177
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
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 0.1021650694 2.7800529570
|
||
2 0.2120523400 5.7702376952
|
||
3 0.2208152124 6.0086875838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.448667548259938
|
||
@@ 1 2 -7.338780277729570
|
||
@@ 1 3 -7.330017405294555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8795 %
|
||
|
||
Double Excitation Contribution : 3.1205 %
|
||
|
||
||T1||/||T2|| : 5.5719
|
||
|
||
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 | | 0.796125 |
|
||
| 1 1 | 3 1 | 3 | | -0.511135 |
|
||
| 1 1 | 6 1 | 6 | | 0.243939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060818 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.042789 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.069543 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.057746 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.043047 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.042606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196855
|
||
|
||
Printed all double excitations greater than 0.035330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1439 %
|
||
|
||
Double Excitation Contribution : 4.8561 %
|
||
|
||
||T1||/||T2|| : 4.4264
|
||
|
||
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 | | 0.388194 |
|
||
| 1 1 | 2 1 | 2 | | 0.678990 |
|
||
| 1 1 | 3 1 | 3 | | 0.495721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044113 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.054233 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.056043 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072031 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061179 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.052359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.195083
|
||
|
||
Printed all double excitations greater than 0.044073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6345 %
|
||
|
||
Double Excitation Contribution : 4.3655 %
|
||
|
||
||T1||/||T2|| : 4.6805
|
||
|
||
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 | | -0.412264 |
|
||
| 1 1 | 2 1 | 2 | | 0.652471 |
|
||
| 1 1 | 3 1 | 3 | | -0.526396 |
|
||
| 1 1 | 6 1 | 6 | | 0.246219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.052796 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.047253 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.053185 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.071464 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061193 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.043460 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.055948 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.049416 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.048305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195586
|
||
|
||
Printed all double excitations greater than 0.041788
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
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 0.0788371412 2.1452677394
|
||
2 0.1946356342 5.2963050223
|
||
3 0.2155769757 5.8661479134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.471995476480576
|
||
@@ 1 2 -7.356196983519513
|
||
@@ 1 3 -7.335255641955316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4090 %
|
||
|
||
||T1||/||T2|| : 15.6041
|
||
|
||
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 | | 0.757763 |
|
||
| 1 1 | 3 1 | 3 | | -0.515693 |
|
||
| 1 1 | 6 1 | 6 | | 0.312586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.016698 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025780 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.014073 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.015878 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020343 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199591
|
||
|
||
|
||
Printed all double excitations greater than 0.012791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8101 %
|
||
|
||
||T1||/||T2|| : 11.0653
|
||
|
||
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 | | 0.815416 |
|
||
| 1 1 | 4 1 | 4 | | -0.334432 |
|
||
| 1 1 | 7 1 | 7 | | -0.343552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042050 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.021021 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.023875 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027811 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.018857 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.020176 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.018163 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.018001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2298 %
|
||
|
||
||T1||/||T2|| : 8.9619
|
||
|
||
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 | | 0.608200 |
|
||
| 1 1 | 3 1 | 3 | | 0.700755 |
|
||
| 1 1 | 6 1 | 6 | | -0.324462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025207 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.052571 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032810 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029432 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023420 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026728 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027722 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033083 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022179
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1525692165 4.1516195698
|
||
2 0.2349630081 6.3936686888
|
||
3 0.2885703227 7.8523979217
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.398263401148350
|
||
@@ 2 2 -7.315869609575406
|
||
@@ 2 3 -7.262262295019584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5473 %
|
||
|
||
Double Excitation Contribution : 4.4527 %
|
||
|
||
||T1||/||T2|| : 4.6323
|
||
|
||
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 | | 0.703463 |
|
||
| 2 1 | 2 1 | 2 | | -0.624878 |
|
||
| 2 1 | 4 1 | 4 | | 0.219696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068855 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049189 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042859 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065741 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047954 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056281 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195497
|
||
|
||
Printed all double excitations greater than 0.042203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1318 %
|
||
|
||
Double Excitation Contribution : 4.8682 %
|
||
|
||
||T1||/||T2|| : 4.4206
|
||
|
||
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 | | 0.664700 |
|
||
| 2 1 | 2 1 | 2 | | 0.640836 |
|
||
| 2 1 | 4 1 | 4 | | -0.305945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074613 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068838 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075247 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055467 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055612 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052644 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
Printed all double excitations greater than 0.044128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4163 %
|
||
|
||
Double Excitation Contribution : 4.5837 %
|
||
|
||
||T1||/||T2|| : 4.5625
|
||
|
||
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 | | 0.958804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.073018 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070018 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044465 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084995 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.050530 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.071871 |
|
||
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.048588 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071311 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.044082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1206407346 3.2828013797
|
||
2 0.2265342470 6.1643104312
|
||
3 0.2797923811 7.6135379805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.430191883118580
|
||
@@ 2 2 -7.324298370710357
|
||
@@ 2 3 -7.271040236609783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4413 %
|
||
|
||
||T1||/||T2|| : 15.0202
|
||
|
||
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 | | -0.576090 |
|
||
| 2 1 | 2 1 | 2 | | 0.671508 |
|
||
| 2 1 | 3 1 | 3 | | 0.246593 |
|
||
| 2 1 | 4 1 | 4 | | -0.351777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017417 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015635 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.019819 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014220 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016947 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.013690 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017136 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199558
|
||
|
||
|
||
Printed all double excitations greater than 0.013286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2114 %
|
||
|
||
||T1||/||T2|| : 9.0304
|
||
|
||
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 | | 0.802474 |
|
||
| 2 1 | 2 1 | 2 | | 0.457810 |
|
||
| 2 1 | 4 1 | 4 | | -0.321077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040845 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033353 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026968 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041589 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025599 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.030223 |
|
||
| 2 1 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.022221 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9259 %
|
||
|
||
||T1||/||T2|| : 10.3444
|
||
|
||
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 | | -0.339012 |
|
||
| 2 1 | 3 1 | 3 | | 0.915665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019549 |
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.036878 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026621 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023424 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.035159 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.021160 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.022268 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1525692165 4.1516195698
|
||
2 0.2349630081 6.3936686888
|
||
3 0.2885703227 7.8523979217
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.398263401148351
|
||
@@ 3 2 -7.315869609575399
|
||
@@ 3 3 -7.262262295019573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5473 %
|
||
|
||
Double Excitation Contribution : 4.4527 %
|
||
|
||
||T1||/||T2|| : 4.6323
|
||
|
||
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 | | 0.703463 |
|
||
| 3 1 | 2 1 | 2 | | -0.624878 |
|
||
| 3 1 | 4 1 | 4 | | 0.219696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068855 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049189 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042859 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065741 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047954 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056281 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195497
|
||
|
||
Printed all double excitations greater than 0.042203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1318 %
|
||
|
||
Double Excitation Contribution : 4.8682 %
|
||
|
||
||T1||/||T2|| : 4.4206
|
||
|
||
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 | | 0.664700 |
|
||
| 3 1 | 2 1 | 2 | | 0.640836 |
|
||
| 3 1 | 4 1 | 4 | | -0.305945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074613 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068838 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075247 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055467 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055612 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052644 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
Printed all double excitations greater than 0.044128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4163 %
|
||
|
||
Double Excitation Contribution : 4.5837 %
|
||
|
||
||T1||/||T2|| : 4.5625
|
||
|
||
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 | | 0.958804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.073018 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070018 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044465 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084995 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.050530 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.071871 |
|
||
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.048588 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071311 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.044082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1206407346 3.2828013797
|
||
2 0.2265342470 6.1643104312
|
||
3 0.2797923811 7.6135379805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.430191883118581
|
||
@@ 3 2 -7.324298370710349
|
||
@@ 3 3 -7.271040236609773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4413 %
|
||
|
||
||T1||/||T2|| : 15.0202
|
||
|
||
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 | | -0.576090 |
|
||
| 3 1 | 2 1 | 2 | | 0.671508 |
|
||
| 3 1 | 3 1 | 3 | | 0.246593 |
|
||
| 3 1 | 4 1 | 4 | | -0.351777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017417 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015635 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.019819 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014220 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016947 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.013690 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017136 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199558
|
||
|
||
|
||
Printed all double excitations greater than 0.013286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2114 %
|
||
|
||
||T1||/||T2|| : 9.0304
|
||
|
||
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 | | 0.802474 |
|
||
| 3 1 | 2 1 | 2 | | 0.457810 |
|
||
| 3 1 | 4 1 | 4 | | -0.321077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040845 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033353 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026968 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041589 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025599 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.030223 |
|
||
| 3 1 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.022221 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9259 %
|
||
|
||
||T1||/||T2|| : 10.3444
|
||
|
||
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 | | -0.339012 |
|
||
| 3 1 | 3 1 | 3 | | 0.915665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019549 |
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.036878 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026621 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023424 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.035159 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.021160 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.022268 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2821851598 7.6786488006
|
||
2 0.5357915625 14.5796300630
|
||
3 0.5620411035 15.2939164090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.268647457926865
|
||
@@ 4 2 -7.015041055209270
|
||
@@ 4 3 -6.988791514191296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0418 %
|
||
|
||
Double Excitation Contribution : 4.9582 %
|
||
|
||
||T1||/||T2|| : 4.3782
|
||
|
||
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 | | 0.963192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.087600 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.067575 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.054118 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.091710 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.053065 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.052661 |
|
||
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | 0.050540 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.194979
|
||
|
||
Printed all double excitations greater than 0.044534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5103 %
|
||
|
||
Double Excitation Contribution : 5.4897 %
|
||
|
||
||T1||/||T2|| : 4.1492
|
||
|
||
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 | | -0.851467 |
|
||
| 4 1 | 3 1 | 3 | | -0.435777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.059984 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.068503 |
|
||
| 4 1 1 1 | 2 5 1 1 | 2 5 | 622 | 0.047811 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.066474 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.047721 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.051742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0847 %
|
||
|
||
Double Excitation Contribution : 4.9153 %
|
||
|
||
||T1||/||T2|| : 4.3983
|
||
|
||
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 | | 0.457980 |
|
||
| 4 1 | 3 1 | 3 | | -0.856406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.056291 |
|
||
| 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.047450 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.064257 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.047797 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.057238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195023
|
||
|
||
Printed all double excitations greater than 0.044341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2832245585 7.7069322782
|
||
2 0.5359470337 14.5838606515
|
||
3 0.5611538275 15.2697724009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.267608059215392
|
||
@@ 4 2 -7.014885583939607
|
||
@@ 4 3 -6.989678790190208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9483 %
|
||
|
||
||T1||/||T2|| : 10.2203
|
||
|
||
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 | | 0.981931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.038384 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.031335 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.024173 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.039753 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.025113 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.027382 |
|
||
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | -0.022280 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8593 %
|
||
|
||
||T1||/||T2|| : 10.7414
|
||
|
||
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 | | 0.828751 |
|
||
| 4 1 | 3 1 | 3 | | 0.520555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029489 |
|
||
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.022940 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.031234 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.018755 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.023983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8289 %
|
||
|
||
||T1||/||T2|| : 10.9382
|
||
|
||
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 | | 0.533564 |
|
||
| 4 1 | 3 1 | 3 | | -0.836276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.020880 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.022407 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.027451 |
|
||
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.021463 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.027809 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019106 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.025919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018209
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.5508326176861864
|
||
Iter. 1: Coupled cluster CCSD energy : -7.5565361460385700
|
||
Iter. 2: Coupled cluster CCSD energy : -7.5604030387784817
|
||
Iter. 3: Coupled cluster CCSD energy : -7.5605457220767391
|
||
Iter. 4: Coupled cluster CCSD energy : -7.5606691669376920
|
||
Iter. 5: Coupled cluster CCSD energy : -7.5607160613614353
|
||
Iter. 6: Coupled cluster CCSD energy : -7.5607162876905560
|
||
Iter. 7: Coupled cluster CCSD energy : -7.5607188897148045
|
||
Iter. 8: Coupled cluster CCSD energy : -7.5607229012876322
|
||
Iter. 9: Coupled cluster CCSD energy : -7.5607224643876227
|
||
Iter. 10: Coupled cluster CCSD energy : -7.5607222995295533
|
||
Iter. 11: Coupled cluster CCSD energy : -7.5607222018385771
|
||
Iter. 12: Coupled cluster CCSD energy : -7.5607222449925473
|
||
Iter. 13: Coupled cluster CCSD energy : -7.5607222735902466
|
||
Iter. 14: Coupled cluster CCSD energy : -7.5607222769414664
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.560722276941
|
||
Final 2-norm of the CC vector function: 3.34959488D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.5198627665
|
||
|
||
Total RSTAR energy: -7.5508326177
|
||
|
||
Total CCSD energy: -7.5607222769
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
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 0.0939414141 2.5562759130
|
||
2 0.2040388969 5.5521808179
|
||
3 0.2140329535 5.8241329321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.466780862817015
|
||
@@ 1 2 -7.356683380021697
|
||
@@ 1 3 -7.346689323411007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9907 %
|
||
|
||
Double Excitation Contribution : 10.0093 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.768577 |
|
||
| 1 1 | 3 1 | 3 | | -0.492153 |
|
||
| 1 1 | 6 1 | 6 | | 0.233935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189727
|
||
|
||
Printed all double excitations greater than 0.063275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8048 %
|
||
|
||
Double Excitation Contribution : 11.1952 %
|
||
|
||
||T1||/||T2|| : 2.8164
|
||
|
||
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 | | 0.286960 |
|
||
| 1 1 | 2 1 | 2 | | 0.750280 |
|
||
| 1 1 | 3 1 | 3 | | 0.390133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.188473
|
||
|
||
Printed all double excitations greater than 0.066919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0660 %
|
||
|
||
Double Excitation Contribution : 9.9340 %
|
||
|
||
||T1||/||T2|| : 3.0111
|
||
|
||
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 | | -0.466391 |
|
||
| 1 1 | 2 1 | 2 | | 0.501532 |
|
||
| 1 1 | 3 1 | 3 | | -0.585596 |
|
||
| 1 1 | 6 1 | 6 | | 0.269172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.189806
|
||
|
||
Printed all double excitations greater than 0.063036
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
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 0.0785783832 2.1382265746
|
||
2 0.1893291637 5.1519086162
|
||
3 0.2093579140 5.6969186344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.482143893788681
|
||
@@ 1 2 -7.371393113220296
|
||
@@ 1 3 -7.351364362973114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 9.3337
|
||
|
||
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 | | 0.765788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515612 |
|
||
| 1 1 | 6 1 | 6 | | 0.301958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
|
||
|
||
||T1||/||T2|| : 6.4220
|
||
|
||
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 | | 0.829102 |
|
||
| 1 1 | 4 1 | 4 | | -0.321222 |
|
||
| 1 1 | 7 1 | 7 | | -0.341897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.197619
|
||
|
||
|
||
Printed all double excitations greater than 0.030772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8718 %
|
||
|
||
||T1||/||T2|| : 5.8156
|
||
|
||
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 | | 0.600315 |
|
||
| 1 1 | 3 1 | 3 | | 0.694919 |
|
||
| 1 1 | 6 1 | 6 | | -0.333904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197107
|
||
|
||
|
||
Printed all double excitations greater than 0.033893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1426650713 3.8821140691
|
||
2 0.2281769152 6.2090097084
|
||
3 0.2783830109 7.5751870679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.418057205618851
|
||
@@ 2 2 -7.332545361703154
|
||
@@ 2 3 -7.282339266012248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 2 1 | 2 1 | 2 | | -0.605650 |
|
||
| 2 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 2 1 | 2 1 | 2 | | 0.610426 |
|
||
| 2 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3424 %
|
||
|
||
Double Excitation Contribution : 11.6576 %
|
||
|
||
||T1||/||T2|| : 2.7528
|
||
|
||
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 | | 0.917648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187981
|
||
|
||
Printed all double excitations greater than 0.068287
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1177413510 3.2039051387
|
||
2 0.2204938053 5.9999416507
|
||
3 0.2710267748 7.3750137014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.442980925967735
|
||
@@ 2 2 -7.340228471686641
|
||
@@ 2 3 -7.289695502099439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 2 1 | 2 1 | 2 | | 0.665416 |
|
||
| 2 1 | 3 1 | 3 | | 0.240252 |
|
||
| 2 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 2 1 | 2 1 | 2 | | 0.478740 |
|
||
| 2 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.310467 |
|
||
| 2 1 | 3 1 | 3 | | 0.915614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1426650713 3.8821140691
|
||
2 0.2281769152 6.2090097084
|
||
3 0.2783830109 7.5751870679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.418057205618851
|
||
@@ 3 2 -7.332545361703165
|
||
@@ 3 3 -7.282339266012265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 3 1 | 2 1 | 2 | | -0.605650 |
|
||
| 3 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 3 1 | 2 1 | 2 | | 0.610426 |
|
||
| 3 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3424 %
|
||
|
||
Double Excitation Contribution : 11.6576 %
|
||
|
||
||T1||/||T2|| : 2.7528
|
||
|
||
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 | | 0.917648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187981
|
||
|
||
Printed all double excitations greater than 0.068287
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1177413510 3.2039051387
|
||
2 0.2204938053 5.9999416507
|
||
3 0.2710267748 7.3750137014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.442980925967735
|
||
@@ 3 2 -7.340228471686649
|
||
@@ 3 3 -7.289695502099448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 3 1 | 2 1 | 2 | | 0.665416 |
|
||
| 3 1 | 3 1 | 3 | | 0.240252 |
|
||
| 3 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 3 1 | 2 1 | 2 | | 0.478740 |
|
||
| 3 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.310467 |
|
||
| 3 1 | 3 1 | 3 | | 0.915614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
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 0.2730794561 7.4308699996
|
||
2 0.4433589831 12.0644116330
|
||
3 0.5327457929 14.4967504559
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.287642820847164
|
||
@@ 4 2 -7.117363293807381
|
||
@@ 4 3 -7.027976484076172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2360 %
|
||
|
||
Double Excitation Contribution : 11.7640 %
|
||
|
||
||T1||/||T2|| : 2.7387
|
||
|
||
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 | | 0.926677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.187868
|
||
|
||
Printed all double excitations greater than 0.068597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0681 %
|
||
|
||
Double Excitation Contribution : 90.9319 %
|
||
|
||
||T1||/||T2|| : 0.3158
|
||
|
||
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 | | -0.098233 |
|
||
| 4 1 | 2 1 | 2 | | 0.166398 |
|
||
| 4 1 | 3 1 | 3 | | 0.217912 |
|
||
| 4 1 | 4 1 | 4 | | -0.063020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8607
|
||
|
||
Printed all single excitations greater than 0.060227
|
||
|
||
Printed all double excitations greater than 0.190716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.5692 %
|
||
|
||
Double Excitation Contribution : 22.4308 %
|
||
|
||
||T1||/||T2|| : 1.8596
|
||
|
||
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 | | -0.802318 |
|
||
| 4 1 | 3 1 | 3 | | -0.331378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.176147
|
||
|
||
Printed all double excitations greater than 0.094722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
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 0.2735605666 7.4439616822
|
||
2 0.4388307817 11.9411930053
|
||
3 0.5270285439 14.3411761983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.287161710350778
|
||
@@ 4 2 -7.121891495194036
|
||
@@ 4 3 -7.033693733019315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
|
||
|
||
||T1||/||T2|| : 5.7763
|
||
|
||
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 | | 0.972069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
|
||
Printed all double excitations greater than 0.034117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9412 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 | -0.206398 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8645
|
||
|
||
|
||
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 : 14.3412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8491 %
|
||
|
||
||T1||/||T2|| : 5.8394
|
||
|
||
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 | | 0.833880 |
|
||
| 4 1 | 3 1 | 3 | | 0.495033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 |
|
||
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197130
|
||
|
||
|
||
Printed all double excitations greater than 0.033759
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.5607222769414664
|
||
Iter. 1: Coupled cluster CC3 energy : -7.5607222757432870
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.560722275743
|
||
Final 2-norm of the CC vector function: 1.51257891D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.5198627665
|
||
|
||
Total RSTAR energy: -7.5607222769
|
||
|
||
Total CC3 energy: -7.5607222757
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
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= 0.214033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0939414198 2.5562760685
|
||
2 0.2040389000 5.5521809015
|
||
3 0.2140329572 5.8241330313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.466780855901508
|
||
@@ 1 2 -7.356683375750004
|
||
@@ 1 3 -7.346689318566686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9907 %
|
||
|
||
Double Excitation Contribution : 10.0093 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.768577 |
|
||
| 1 1 | 3 1 | 3 | | -0.492153 |
|
||
| 1 1 | 6 1 | 6 | | 0.233935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189727
|
||
|
||
Printed all double excitations greater than 0.063275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8048 %
|
||
|
||
Double Excitation Contribution : 11.1952 %
|
||
|
||
||T1||/||T2|| : 2.8164
|
||
|
||
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 | | 0.286960 |
|
||
| 1 1 | 2 1 | 2 | | 0.750280 |
|
||
| 1 1 | 3 1 | 3 | | 0.390133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.188473
|
||
|
||
Printed all double excitations greater than 0.066919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0660 %
|
||
|
||
Double Excitation Contribution : 9.9340 %
|
||
|
||
||T1||/||T2|| : 3.0111
|
||
|
||
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 | | -0.466391 |
|
||
| 1 1 | 2 1 | 2 | | 0.501532 |
|
||
| 1 1 | 3 1 | 3 | | -0.585596 |
|
||
| 1 1 | 6 1 | 6 | | 0.269172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.189806
|
||
|
||
Printed all double excitations greater than 0.063036
|
||
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= 0.214033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093941 2.556276
|
||
2 0.204039 5.552181
|
||
3 0.214033 5.824133
|
||
|
||
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 -7.346689318567440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9907 %
|
||
|
||
Double Excitation Contribution : 10.0093 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.768577 |
|
||
| 1 1 | 3 1 | 3 | | -0.492153 |
|
||
| 1 1 | 6 1 | 6 | | 0.233935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189727
|
||
|
||
Printed all double excitations greater than 0.063275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8048 %
|
||
|
||
Double Excitation Contribution : 11.1952 %
|
||
|
||
||T1||/||T2|| : 2.8164
|
||
|
||
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 | | 0.286960 |
|
||
| 1 1 | 2 1 | 2 | | 0.750280 |
|
||
| 1 1 | 3 1 | 3 | | 0.390133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.188473
|
||
|
||
Printed all double excitations greater than 0.066919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0660 %
|
||
|
||
Double Excitation Contribution : 9.9340 %
|
||
|
||
||T1||/||T2|| : 3.0111
|
||
|
||
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 | | -0.466391 |
|
||
| 1 1 | 2 1 | 2 | | 0.501532 |
|
||
| 1 1 | 3 1 | 3 | | -0.585596 |
|
||
| 1 1 | 6 1 | 6 | | 0.269172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.189806
|
||
|
||
Printed all double excitations greater than 0.063036
|
||
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= 0.204039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093941 2.556276
|
||
2 0.204039 5.552181
|
||
|
||
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 -7.356683375749227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9907 %
|
||
|
||
Double Excitation Contribution : 10.0093 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.768577 |
|
||
| 1 1 | 3 1 | 3 | | -0.492153 |
|
||
| 1 1 | 6 1 | 6 | | 0.233935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189727
|
||
|
||
Printed all double excitations greater than 0.063275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8048 %
|
||
|
||
Double Excitation Contribution : 11.1952 %
|
||
|
||
||T1||/||T2|| : 2.8164
|
||
|
||
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 | | 0.286960 |
|
||
| 1 1 | 2 1 | 2 | | 0.750280 |
|
||
| 1 1 | 3 1 | 3 | | 0.390133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.188473
|
||
|
||
Printed all double excitations greater than 0.066919
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.093941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093941 2.556276
|
||
|
||
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 -7.466780855901247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9907 %
|
||
|
||
Double Excitation Contribution : 10.0093 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.768577 |
|
||
| 1 1 | 3 1 | 3 | | -0.492153 |
|
||
| 1 1 | 6 1 | 6 | | 0.233935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189727
|
||
|
||
Printed all double excitations greater than 0.063275
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
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= 0.209358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0785783818 2.1382265384
|
||
2 0.1893291681 5.1519087362
|
||
3 0.2093579206 5.6969188137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.482143893920176
|
||
@@ 1 2 -7.371393107611134
|
||
@@ 1 3 -7.351364355187032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 9.3337
|
||
|
||
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 | | 0.765788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515612 |
|
||
| 1 1 | 6 1 | 6 | | 0.301958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
|
||
|
||
||T1||/||T2|| : 6.4220
|
||
|
||
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 | | 0.829102 |
|
||
| 1 1 | 4 1 | 4 | | -0.321222 |
|
||
| 1 1 | 7 1 | 7 | | -0.341897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.197619
|
||
|
||
|
||
Printed all double excitations greater than 0.030772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8718 %
|
||
|
||
||T1||/||T2|| : 5.8156
|
||
|
||
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 | | 0.600315 |
|
||
| 1 1 | 3 1 | 3 | | 0.694919 |
|
||
| 1 1 | 6 1 | 6 | | -0.333904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197107
|
||
|
||
|
||
Printed all double excitations greater than 0.033893
|
||
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= 0.209358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078578 2.138227
|
||
2 0.189329 5.151909
|
||
3 0.209358 5.696919
|
||
|
||
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 -7.351364355187268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 9.3337
|
||
|
||
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 | | 0.765788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515612 |
|
||
| 1 1 | 6 1 | 6 | | 0.301958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
|
||
|
||
||T1||/||T2|| : 6.4220
|
||
|
||
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 | | 0.829102 |
|
||
| 1 1 | 4 1 | 4 | | -0.321222 |
|
||
| 1 1 | 7 1 | 7 | | -0.341897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.197619
|
||
|
||
|
||
Printed all double excitations greater than 0.030772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8718 %
|
||
|
||
||T1||/||T2|| : 5.8156
|
||
|
||
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 | | 0.600315 |
|
||
| 1 1 | 3 1 | 3 | | 0.694919 |
|
||
| 1 1 | 6 1 | 6 | | -0.333904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197107
|
||
|
||
|
||
Printed all double excitations greater than 0.033893
|
||
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= 0.189329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078578 2.138227
|
||
2 0.189329 5.151909
|
||
|
||
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 -7.371393107611206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 9.3337
|
||
|
||
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 | | 0.765788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515612 |
|
||
| 1 1 | 6 1 | 6 | | 0.301958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
|
||
|
||
||T1||/||T2|| : 6.4220
|
||
|
||
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 | | 0.829102 |
|
||
| 1 1 | 4 1 | 4 | | -0.321222 |
|
||
| 1 1 | 7 1 | 7 | | -0.341897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.197619
|
||
|
||
|
||
Printed all double excitations greater than 0.030772
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.078578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078578 2.138227
|
||
|
||
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 -7.482143893920174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 9.3337
|
||
|
||
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 | | 0.765788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515612 |
|
||
| 1 1 | 6 1 | 6 | | 0.301958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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= 0.278383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1426650726 3.8821141038
|
||
2 0.2281769163 6.2090097362
|
||
3 0.2783830119 7.5751870954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.418057203146581
|
||
@@ 2 2 -7.332545359484346
|
||
@@ 2 3 -7.282339263803189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 2 1 | 2 1 | 2 | | -0.605650 |
|
||
| 2 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 2 1 | 2 1 | 2 | | 0.610426 |
|
||
| 2 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3424 %
|
||
|
||
Double Excitation Contribution : 11.6576 %
|
||
|
||
||T1||/||T2|| : 2.7528
|
||
|
||
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 | | 0.917648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187981
|
||
|
||
Printed all double excitations greater than 0.068287
|
||
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= 0.278383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142665 3.882114
|
||
2 0.228177 6.209010
|
||
3 0.278383 7.575187
|
||
|
||
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 -7.282339263803187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 2 1 | 2 1 | 2 | | -0.605650 |
|
||
| 2 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 2 1 | 2 1 | 2 | | 0.610426 |
|
||
| 2 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3424 %
|
||
|
||
Double Excitation Contribution : 11.6576 %
|
||
|
||
||T1||/||T2|| : 2.7528
|
||
|
||
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 | | 0.917648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187981
|
||
|
||
Printed all double excitations greater than 0.068287
|
||
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= 0.228177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142665 3.882114
|
||
2 0.228177 6.209010
|
||
|
||
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 -7.332545359484347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 2 1 | 2 1 | 2 | | -0.605650 |
|
||
| 2 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 2 1 | 2 1 | 2 | | 0.610426 |
|
||
| 2 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142665 3.882114
|
||
|
||
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 -7.418057203146581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 2 1 | 2 1 | 2 | | -0.605650 |
|
||
| 2 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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= 0.271027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1177413541 3.2039052251
|
||
2 0.2204938115 5.9999418203
|
||
3 0.2710267809 7.3750138650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.442980921595315
|
||
@@ 2 2 -7.340228464255488
|
||
@@ 2 3 -7.289695494890978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 2 1 | 2 1 | 2 | | 0.665416 |
|
||
| 2 1 | 3 1 | 3 | | 0.240252 |
|
||
| 2 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 2 1 | 2 1 | 2 | | 0.478740 |
|
||
| 2 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.310467 |
|
||
| 2 1 | 3 1 | 3 | | 0.915614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
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= 0.271027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117741 3.203905
|
||
2 0.220494 5.999942
|
||
3 0.271027 7.375014
|
||
|
||
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 -7.289695494890979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 2 1 | 2 1 | 2 | | 0.665416 |
|
||
| 2 1 | 3 1 | 3 | | 0.240252 |
|
||
| 2 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 2 1 | 2 1 | 2 | | 0.478740 |
|
||
| 2 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.310467 |
|
||
| 2 1 | 3 1 | 3 | | 0.915614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
|
||
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
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= 0.220494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117741 3.203905
|
||
2 0.220494 5.999942
|
||
|
||
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 -7.340228464255487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 2 1 | 2 1 | 2 | | 0.665416 |
|
||
| 2 1 | 3 1 | 3 | | 0.240252 |
|
||
| 2 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 2 1 | 2 1 | 2 | | 0.478740 |
|
||
| 2 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117741 3.203905
|
||
|
||
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 -7.442980921595315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 2 1 | 2 1 | 2 | | 0.665416 |
|
||
| 2 1 | 3 1 | 3 | | 0.240252 |
|
||
| 2 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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= 0.278383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1426650726 3.8821141038
|
||
2 0.2281769163 6.2090097362
|
||
3 0.2783830119 7.5751870954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.418057203146581
|
||
@@ 3 2 -7.332545359484339
|
||
@@ 3 3 -7.282339263803150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 3 1 | 2 1 | 2 | | -0.605650 |
|
||
| 3 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 3 1 | 2 1 | 2 | | 0.610426 |
|
||
| 3 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3424 %
|
||
|
||
Double Excitation Contribution : 11.6576 %
|
||
|
||
||T1||/||T2|| : 2.7528
|
||
|
||
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 | | 0.917648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187981
|
||
|
||
Printed all double excitations greater than 0.068287
|
||
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= 0.278383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142665 3.882114
|
||
2 0.228177 6.209010
|
||
3 0.278383 7.575187
|
||
|
||
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 -7.282339263803153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 3 1 | 2 1 | 2 | | -0.605650 |
|
||
| 3 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 3 1 | 2 1 | 2 | | 0.610426 |
|
||
| 3 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3424 %
|
||
|
||
Double Excitation Contribution : 11.6576 %
|
||
|
||
||T1||/||T2|| : 2.7528
|
||
|
||
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 | | 0.917648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187981
|
||
|
||
Printed all double excitations greater than 0.068287
|
||
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= 0.228177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142665 3.882114
|
||
2 0.228177 6.209010
|
||
|
||
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 -7.332545359484341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 3 1 | 2 1 | 2 | | -0.605650 |
|
||
| 3 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0308 %
|
||
|
||
Double Excitation Contribution : 10.9692 %
|
||
|
||
||T1||/||T2|| : 2.8489
|
||
|
||
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 | | 0.653517 |
|
||
| 3 1 | 2 1 | 2 | | 0.610426 |
|
||
| 3 1 | 4 1 | 4 | | -0.293360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066240
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142665 3.882114
|
||
|
||
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 -7.418057203146581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2252 %
|
||
|
||
Double Excitation Contribution : 11.7748 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
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 | | 0.668529 |
|
||
| 3 1 | 2 1 | 2 | | -0.605650 |
|
||
| 3 1 | 4 1 | 4 | | 0.212062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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= 0.271027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1177413541 3.2039052251
|
||
2 0.2204938115 5.9999418203
|
||
3 0.2710267809 7.3750138650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.442980921595315
|
||
@@ 3 2 -7.340228464255482
|
||
@@ 3 3 -7.289695494890957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 3 1 | 2 1 | 2 | | 0.665416 |
|
||
| 3 1 | 3 1 | 3 | | 0.240252 |
|
||
| 3 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 3 1 | 2 1 | 2 | | 0.478740 |
|
||
| 3 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.310467 |
|
||
| 3 1 | 3 1 | 3 | | 0.915614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
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= 0.271027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117741 3.203905
|
||
2 0.220494 5.999942
|
||
3 0.271027 7.375014
|
||
|
||
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 -7.289695494890956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 3 1 | 2 1 | 2 | | 0.665416 |
|
||
| 3 1 | 3 1 | 3 | | 0.240252 |
|
||
| 3 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 3 1 | 2 1 | 2 | | 0.478740 |
|
||
| 3 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
|
||
|
||
||T1||/||T2|| : 5.8671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.310467 |
|
||
| 3 1 | 3 1 | 3 | | 0.915614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
|
||
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197157
|
||
|
||
|
||
Printed all double excitations greater than 0.033604
|
||
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= 0.220494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117741 3.203905
|
||
2 0.220494 5.999942
|
||
|
||
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 -7.340228464255483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 3 1 | 2 1 | 2 | | 0.665416 |
|
||
| 3 1 | 3 1 | 3 | | 0.240252 |
|
||
| 3 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | | 0.777558 |
|
||
| 3 1 | 2 1 | 2 | | 0.478740 |
|
||
| 3 1 | 4 1 | 4 | | -0.329622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117741 3.203905
|
||
|
||
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 -7.442980921595315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | | -0.587691 |
|
||
| 3 1 | 2 1 | 2 | | 0.665416 |
|
||
| 3 1 | 3 1 | 3 | | 0.240252 |
|
||
| 3 1 | 4 1 | 4 | | -0.334949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
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= 0.532746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2730794570 7.4308700250
|
||
2 0.4433589819 12.0644115990
|
||
3 0.5327457938 14.4967504821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.287642818717573
|
||
@@ 4 2 -7.117363293859175
|
||
@@ 4 3 -7.027976481915592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2360 %
|
||
|
||
Double Excitation Contribution : 11.7640 %
|
||
|
||
||T1||/||T2|| : 2.7387
|
||
|
||
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 | | 0.926677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.187868
|
||
|
||
Printed all double excitations greater than 0.068597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0681 %
|
||
|
||
Double Excitation Contribution : 90.9319 %
|
||
|
||
||T1||/||T2|| : 0.3158
|
||
|
||
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 | | -0.098233 |
|
||
| 4 1 | 2 1 | 2 | | 0.166398 |
|
||
| 4 1 | 3 1 | 3 | | 0.217912 |
|
||
| 4 1 | 4 1 | 4 | | -0.063020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8607
|
||
|
||
Printed all single excitations greater than 0.060227
|
||
|
||
Printed all double excitations greater than 0.190716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.5692 %
|
||
|
||
Double Excitation Contribution : 22.4308 %
|
||
|
||
||T1||/||T2|| : 1.8596
|
||
|
||
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 | | -0.802318 |
|
||
| 4 1 | 3 1 | 3 | | -0.331378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.176147
|
||
|
||
Printed all double excitations greater than 0.094722
|
||
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= 0.532746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273079 7.430870
|
||
2 0.443359 12.064412
|
||
3 0.532746 14.496750
|
||
|
||
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 -7.027976481915597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2360 %
|
||
|
||
Double Excitation Contribution : 11.7640 %
|
||
|
||
||T1||/||T2|| : 2.7387
|
||
|
||
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 | | 0.926677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.187868
|
||
|
||
Printed all double excitations greater than 0.068597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0681 %
|
||
|
||
Double Excitation Contribution : 90.9319 %
|
||
|
||
||T1||/||T2|| : 0.3158
|
||
|
||
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 | | -0.098233 |
|
||
| 4 1 | 2 1 | 2 | | 0.166398 |
|
||
| 4 1 | 3 1 | 3 | | 0.217912 |
|
||
| 4 1 | 4 1 | 4 | | -0.063020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8607
|
||
|
||
Printed all single excitations greater than 0.060227
|
||
|
||
Printed all double excitations greater than 0.190716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.5692 %
|
||
|
||
Double Excitation Contribution : 22.4308 %
|
||
|
||
||T1||/||T2|| : 1.8596
|
||
|
||
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 | | -0.802318 |
|
||
| 4 1 | 3 1 | 3 | | -0.331378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.176147
|
||
|
||
Printed all double excitations greater than 0.094722
|
||
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= 0.443359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273079 7.430870
|
||
2 0.443359 12.064412
|
||
|
||
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 -7.117363293859176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2360 %
|
||
|
||
Double Excitation Contribution : 11.7640 %
|
||
|
||
||T1||/||T2|| : 2.7387
|
||
|
||
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 | | 0.926677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.187868
|
||
|
||
Printed all double excitations greater than 0.068597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0681 %
|
||
|
||
Double Excitation Contribution : 90.9319 %
|
||
|
||
||T1||/||T2|| : 0.3158
|
||
|
||
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 | | -0.098233 |
|
||
| 4 1 | 2 1 | 2 | | 0.166398 |
|
||
| 4 1 | 3 1 | 3 | | 0.217912 |
|
||
| 4 1 | 4 1 | 4 | | -0.063020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8607
|
||
|
||
Printed all single excitations greater than 0.060227
|
||
|
||
Printed all double excitations greater than 0.190716
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273079 7.430870
|
||
|
||
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 -7.287642818717573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2360 %
|
||
|
||
Double Excitation Contribution : 11.7640 %
|
||
|
||
||T1||/||T2|| : 2.7387
|
||
|
||
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 | | 0.926677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.187868
|
||
|
||
Printed all double excitations greater than 0.068597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
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= 0.527029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2735605727 7.4439618484
|
||
2 0.4388307805 11.9411929727
|
||
3 0.5270285496 14.3411763517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.287161703045502
|
||
@@ 4 2 -7.121891495194042
|
||
@@ 4 3 -7.033693726184637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
|
||
|
||
||T1||/||T2|| : 5.7763
|
||
|
||
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 | | 0.972069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
|
||
Printed all double excitations greater than 0.034117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9412 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 | -0.206398 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8645
|
||
|
||
|
||
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 : 14.3412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8491 %
|
||
|
||
||T1||/||T2|| : 5.8394
|
||
|
||
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 | | 0.833880 |
|
||
| 4 1 | 3 1 | 3 | | 0.495033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 |
|
||
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197130
|
||
|
||
|
||
Printed all double excitations greater than 0.033759
|
||
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= 0.527029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273561 7.443962
|
||
2 0.438831 11.941193
|
||
3 0.527029 14.341176
|
||
|
||
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 -7.033693726184632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
|
||
|
||
||T1||/||T2|| : 5.7763
|
||
|
||
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 | | 0.972069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
|
||
Printed all double excitations greater than 0.034117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9412 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 | -0.206398 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8645
|
||
|
||
|
||
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 : 14.3412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.8491 %
|
||
|
||
||T1||/||T2|| : 5.8394
|
||
|
||
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 | | 0.833880 |
|
||
| 4 1 | 3 1 | 3 | | 0.495033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 |
|
||
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 |
|
||
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197130
|
||
|
||
|
||
Printed all double excitations greater than 0.033759
|
||
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= 0.438831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273561 7.443962
|
||
2 0.438831 11.941193
|
||
|
||
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 -7.121891495194042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
|
||
|
||
||T1||/||T2|| : 5.7763
|
||
|
||
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 | | 0.972069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
|
||
Printed all double excitations greater than 0.034117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9412 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 | -0.206398 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8645
|
||
|
||
|
||
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= 0.273561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273561 7.443962
|
||
|
||
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 -7.287161703045503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
|
||
|
||
||T1||/||T2|| : 5.7763
|
||
|
||
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 | | 0.972069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
|
||
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
|
||
Printed all double excitations greater than 0.034117
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.5198627665
|
||
Total MP2 energy: -7.5507632361
|
||
Total CC2 energy: -7.5508326177
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1021651 | 2.78005 | 22422.641 | 96.88 |
|
||
| ^1A1 | 2 | 0.2120523 | 5.77024 | 46540.109 | 95.14 |
|
||
| ^1A1 | 3 | 0.2208152 | 6.00869 | 48463.337 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0788371 | 2.14527 | 17302.752 | 99.59 |
|
||
| ^3A1 | 2 | 0.1946356 | 5.29631 | 42717.584 | 99.19 |
|
||
| ^3A1 | 3 | 0.2155770 | 5.86615 | 47313.677 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1525692 | 4.15162 | 33485.072 | 95.55 |
|
||
| ^1B1 | 2 | 0.2349630 | 6.39367 | 51568.419 | 95.13 |
|
||
| ^1B1 | 3 | 0.2885703 | 7.85240 | 63333.865 | 95.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1206407 | 3.28280 | 26477.581 | 99.56 |
|
||
| ^3B1 | 2 | 0.2265342 | 6.16431 | 49718.520 | 98.79 |
|
||
| ^3B1 | 3 | 0.2797924 | 7.61354 | 61407.329 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1525692 | 4.15162 | 33485.072 | 95.55 |
|
||
| ^1B2 | 2 | 0.2349630 | 6.39367 | 51568.419 | 95.13 |
|
||
| ^1B2 | 3 | 0.2885703 | 7.85240 | 63333.865 | 95.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1206407 | 3.28280 | 26477.581 | 99.56 |
|
||
| ^3B2 | 2 | 0.2265342 | 6.16431 | 49718.520 | 98.79 |
|
||
| ^3B2 | 3 | 0.2797924 | 7.61354 | 61407.329 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2821852 | 7.67865 | 61932.483 | 95.04 |
|
||
| ^1A2 | 2 | 0.5357916 | 14.57963 | 117592.655 | 94.51 |
|
||
| ^1A2 | 3 | 0.5620411 | 15.29392 | 123353.763 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2832246 | 7.70693 | 62160.605 | 99.05 |
|
||
| ^3A2 | 2 | 0.5359470 | 14.58386 | 117626.777 | 99.14 |
|
||
| ^3A2 | 3 | 0.5611538 | 15.26977 | 123159.028 | 99.17 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4486675483
|
||
2 ^1A1 -7.3387802777
|
||
3 ^1A1 -7.3300174053
|
||
1 ^3A1 -7.4719954765
|
||
2 ^3A1 -7.3561969835
|
||
3 ^3A1 -7.3352556420
|
||
1 ^1B1 -7.3982634011
|
||
2 ^1B1 -7.3158696096
|
||
3 ^1B1 -7.2622622950
|
||
1 ^3B1 -7.4301918831
|
||
2 ^3B1 -7.3242983707
|
||
3 ^3B1 -7.2710402366
|
||
1 ^1B2 -7.3982634011
|
||
2 ^1B2 -7.3158696096
|
||
3 ^1B2 -7.2622622950
|
||
1 ^3B2 -7.4301918831
|
||
2 ^3B2 -7.3242983707
|
||
3 ^3B2 -7.2710402366
|
||
1 ^1A2 -7.2686474579
|
||
2 ^1A2 -7.0150410552
|
||
3 ^1A2 -6.9887915142
|
||
1 ^3A2 -7.2676080592
|
||
2 ^3A2 -7.0148855839
|
||
3 ^3A2 -6.9896787902
|
||
|
||
|
||
Total SCF energy: -7.5198627665
|
||
Total RSTAR energy: -7.5508326177
|
||
Total CCSD energy: -7.5607222769
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0939414 | 2.55628 | 20617.757 | 89.99 |
|
||
| ^1A1 | 2 | 0.2040389 | 5.55218 | 44781.361 | 88.80 |
|
||
| ^1A1 | 3 | 0.2140330 | 5.82413 | 46974.803 | 90.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0785784 | 2.13823 | 17245.962 | 98.87 |
|
||
| ^3A1 | 2 | 0.1893292 | 5.15191 | 41552.948 | 97.63 |
|
||
| ^3A1 | 3 | 0.2093579 | 5.69692 | 45948.751 | 97.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
|
||
| ^1B1 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
|
||
| ^1B1 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1177414 | 3.20391 | 25841.239 | 98.26 |
|
||
| ^3B1 | 2 | 0.2204938 | 5.99994 | 48392.796 | 97.19 |
|
||
| ^3B1 | 3 | 0.2710268 | 7.37501 | 59483.501 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
|
||
| ^1B2 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
|
||
| ^1B2 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1177414 | 3.20391 | 25841.239 | 98.26 |
|
||
| ^3B2 | 2 | 0.2204938 | 5.99994 | 48392.796 | 97.19 |
|
||
| ^3B2 | 3 | 0.2710268 | 7.37501 | 59483.501 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2730795 | 7.43087 | 59934.012 | 88.24 |
|
||
| ^1A2 | 2 | 0.4433590 | 12.06441 | 97306.048 | 9.07 |
|
||
| ^1A2 | 3 | 0.5327458 | 14.49675 | 116924.185 | 77.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2735606 | 7.44396 | 60039.604 | 97.09 |
|
||
| ^3A2 | 2 | 0.4388308 | 11.94119 | 96312.223 | 0.00 |
|
||
| ^3A2 | 3 | 0.5270285 | 14.34118 | 115669.394 | 97.15 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4667808628
|
||
2 ^1A1 -7.3566833800
|
||
3 ^1A1 -7.3466893234
|
||
1 ^3A1 -7.4821438938
|
||
2 ^3A1 -7.3713931132
|
||
3 ^3A1 -7.3513643630
|
||
1 ^1B1 -7.4180572056
|
||
2 ^1B1 -7.3325453617
|
||
3 ^1B1 -7.2823392660
|
||
1 ^3B1 -7.4429809260
|
||
2 ^3B1 -7.3402284717
|
||
3 ^3B1 -7.2896955021
|
||
1 ^1B2 -7.4180572056
|
||
2 ^1B2 -7.3325453617
|
||
3 ^1B2 -7.2823392660
|
||
1 ^3B2 -7.4429809260
|
||
2 ^3B2 -7.3402284717
|
||
3 ^3B2 -7.2896955021
|
||
1 ^1A2 -7.2876428208
|
||
2 ^1A2 -7.1173632938
|
||
3 ^1A2 -7.0279764841
|
||
1 ^3A2 -7.2871617104
|
||
2 ^3A2 -7.1218914952
|
||
3 ^3A2 -7.0336937330
|
||
|
||
|
||
Total SCF energy: -7.5198627665
|
||
Total RSTAR energy: -7.5607222769
|
||
Total CC3 energy: -7.5607222757
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0939414 | 2.55628 | 20617.758 | 89.99 |
|
||
| ^1A1 | 2 | 0.2040389 | 5.55218 | 44781.362 | 88.80 |
|
||
| ^1A1 | 3 | 0.2140330 | 5.82413 | 46974.804 | 90.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0785784 | 2.13823 | 17245.961 | 98.87 |
|
||
| ^3A1 | 2 | 0.1893292 | 5.15191 | 41552.949 | 97.63 |
|
||
| ^3A1 | 3 | 0.2093579 | 5.69692 | 45948.752 | 97.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
|
||
| ^1B1 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
|
||
| ^1B1 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1177414 | 3.20391 | 25841.240 | 98.26 |
|
||
| ^3B1 | 2 | 0.2204938 | 5.99994 | 48392.798 | 97.19 |
|
||
| ^3B1 | 3 | 0.2710268 | 7.37501 | 59483.502 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
|
||
| ^1B2 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
|
||
| ^1B2 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1177414 | 3.20391 | 25841.240 | 98.26 |
|
||
| ^3B2 | 2 | 0.2204938 | 5.99994 | 48392.798 | 97.19 |
|
||
| ^3B2 | 3 | 0.2710268 | 7.37501 | 59483.502 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2730795 | 7.43087 | 59934.013 | 88.24 |
|
||
| ^1A2 | 2 | 0.4433590 | 12.06441 | 97306.048 | 9.07 |
|
||
| ^1A2 | 3 | 0.5327458 | 14.49675 | 116924.186 | 77.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2735606 | 7.44396 | 60039.605 | 97.09 |
|
||
| ^3A2 | 2 | 0.4388308 | 11.94119 | 96312.223 | 0.00 |
|
||
| ^3A2 | 3 | 0.5270285 | 14.34118 | 115669.396 | 97.15 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4667808559
|
||
2 ^1A1 -7.3566833757
|
||
3 ^1A1 -7.3466893186
|
||
1 ^3A1 -7.4821438939
|
||
2 ^3A1 -7.3713931076
|
||
3 ^3A1 -7.3513643552
|
||
1 ^1B1 -7.4180572031
|
||
2 ^1B1 -7.3325453595
|
||
3 ^1B1 -7.2823392638
|
||
1 ^3B1 -7.4429809216
|
||
2 ^3B1 -7.3402284643
|
||
3 ^3B1 -7.2896954949
|
||
1 ^1B2 -7.4180572031
|
||
2 ^1B2 -7.3325453595
|
||
3 ^1B2 -7.2823392638
|
||
1 ^3B2 -7.4429809216
|
||
2 ^3B2 -7.3402284643
|
||
3 ^3B2 -7.2896954949
|
||
1 ^1A2 -7.2876428187
|
||
2 ^1A2 -7.1173632939
|
||
3 ^1A2 -7.0279764819
|
||
1 ^3A2 -7.2871617030
|
||
2 ^3A2 -7.1218914952
|
||
3 ^3A2 -7.0336937262
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1329.304 416.452
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:33:51 2020
|
||
Host name : cribbar001
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 13 seconds
|
||
Total wall time used in DALTON: 6 minutes 58 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:33:51 2020
|
||
Host name : cribbar001
|