mirror of https://gitlab.com/QEF/q-e.git
1333 lines
35 KiB
Plaintext
1333 lines
35 KiB
Plaintext
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Program MOLECULARPDOS v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:30
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Molecular orbitals used for projection
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(data for the full system from file chainH2.k.atomic_proj.xml)
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Atomic wavefunctions used: 11 - 12
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Projecting onto eigenvectors number: 1 - 2
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(of the subsytem described in file H2.k.atomic_proj.xml)
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Atomic wavefunctions used: 1 - 2
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k = 0.0000000000 0.0000000000 0.0000000000
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==== e( 1) = -15.20950 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -12.58701 eV ====
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psi = 0.041*[# 1]+
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|psi|^2 = 0.042
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==== e( 3) = -12.46323 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 4) = -7.25391 eV ====
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psi = 0.860*[# 1]+0.019*[# 2]+
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|psi|^2 = 0.878
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==== e( 5) = -4.31438 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 6) = -4.13502 eV ====
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psi = 0.028*[# 1]+
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|psi|^2 = 0.028
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==== e( 7) = 2.37282 eV ====
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psi = 0.002*[# 1]+
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|psi|^2 = 0.002
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==== e( 8) = 2.73269 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 9) = 5.12915 eV ====
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psi = 0.004*[# 1]+
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|psi|^2 = 0.004
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==== e( 10) = 5.99190 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 7.37902 eV ====
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psi = 0.002*[# 1]+
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|psi|^2 = 0.002
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==== e( 12) = 7.54613 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 13) = 8.00031 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.75501 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 15) = 8.83738 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.45809 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 17) = 9.49627 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 18) = 10.28143 eV ====
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psi =
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|psi|^2 = 0.001
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==== e( 19) = 10.30249 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 20) = 10.79217 eV ====
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psi =
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|psi|^2 = 0.000
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k = 0.0000000000 0.0000000000 0.0125000000
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==== e( 1) = -15.20782 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -12.67126 eV ====
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psi = 0.029*[# 1]+
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|psi|^2 = 0.029
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==== e( 3) = -12.37566 eV ====
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psi = 0.013*[# 1]+
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|psi|^2 = 0.013
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==== e( 4) = -7.25516 eV ====
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psi = 0.859*[# 1]+0.015*[# 2]+
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|psi|^2 = 0.874
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==== e( 5) = -4.50228 eV ====
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psi = 0.013*[# 1]+0.002*[# 2]+
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|psi|^2 = 0.015
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==== e( 6) = -3.94232 eV ====
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psi = 0.016*[# 1]+
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|psi|^2 = 0.016
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==== e( 7) = 2.35909 eV ====
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psi = 0.003*[# 2]+0.002*[# 1]+
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|psi|^2 = 0.004
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==== e( 8) = 2.74912 eV ====
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psi = 0.050*[# 2]+
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|psi|^2 = 0.050
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==== e( 9) = 5.13019 eV ====
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psi = 0.004*[# 1]+
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|psi|^2 = 0.004
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==== e( 10) = 5.99356 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 7.31160 eV ====
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psi = 0.004*[# 2]+0.002*[# 1]+
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|psi|^2 = 0.006
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==== e( 12) = 7.61552 eV ====
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psi = 0.011*[# 2]+
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|psi|^2 = 0.011
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==== e( 13) = 7.99921 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.66393 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 15) = 8.93429 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.08650 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 17) = 9.85590 eV ====
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psi = 0.001*[# 2]+
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|psi|^2 = 0.001
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==== e( 18) = 10.08615 eV ====
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psi = 0.004*[# 2]+
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|psi|^2 = 0.005
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==== e( 19) = 10.51610 eV ====
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psi = 0.004*[# 2]+
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|psi|^2 = 0.005
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==== e( 20) = 10.76003 eV ====
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psi =
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|psi|^2 = 0.000
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k = 0.0000000000 0.0000000000 0.0250000000
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==== e( 1) = -15.20332 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -12.79397 eV ====
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psi = 0.024*[# 1]+
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|psi|^2 = 0.024
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==== e( 3) = -12.24302 eV ====
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psi = 0.018*[# 1]+
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|psi|^2 = 0.018
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==== e( 4) = -7.25960 eV ====
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psi = 0.856*[# 1]+0.012*[# 2]+
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|psi|^2 = 0.868
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==== e( 5) = -4.75272 eV ====
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psi = 0.020*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.023
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==== e( 6) = -3.67828 eV ====
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psi = 0.011*[# 1]+
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|psi|^2 = 0.012
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==== e( 7) = 2.32374 eV ====
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psi = 0.015*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.017
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==== e( 8) = 2.79245 eV ====
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psi = 0.093*[# 2]+
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|psi|^2 = 0.093
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==== e( 9) = 5.13321 eV ====
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psi = 0.004*[# 1]+0.001*[# 2]+
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|psi|^2 = 0.005
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==== e( 10) = 5.99856 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 7.19962 eV ====
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psi = 0.012*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.014
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==== e( 12) = 7.73195 eV ====
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psi = 0.019*[# 2]+
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|psi|^2 = 0.019
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==== e( 13) = 7.99520 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.54866 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 15) = 8.69926 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.06775 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 17) = 9.85112 eV ====
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psi = 0.011*[# 2]+
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|psi|^2 = 0.011
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==== e( 18) = 10.25755 eV ====
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psi =
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|psi|^2 = 0.001
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==== e( 19) = 10.68265 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 20) = 10.75701 eV ====
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psi = 0.008*[# 2]+
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|psi|^2 = 0.008
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k = 0.0000000000 0.0000000000 0.0375000000
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==== e( 1) = -15.19494 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -12.91754 eV ====
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psi = 0.022*[# 1]+
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|psi|^2 = 0.022
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==== e( 3) = -12.10284 eV ====
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psi = 0.020*[# 1]+
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|psi|^2 = 0.021
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==== e( 4) = -7.26641 eV ====
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psi = 0.850*[# 1]+0.009*[# 2]+
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|psi|^2 = 0.860
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==== e( 5) = -5.00221 eV ====
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psi = 0.028*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.031
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==== e( 6) = -3.40433 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.010
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==== e( 7) = 2.27689 eV ====
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psi = 0.032*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.033
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==== e( 8) = 2.85263 eV ====
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psi = 0.109*[# 2]+
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|psi|^2 = 0.110
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==== e( 9) = 5.13804 eV ====
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psi = 0.004*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.007
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==== e( 10) = 6.00688 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 7.08240 eV ====
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psi = 0.018*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.019
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==== e( 12) = 7.84640 eV ====
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psi = 0.021*[# 2]+
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|psi|^2 = 0.021
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==== e( 13) = 7.98587 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.32741 eV ====
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psi = 0.002*[# 2]+
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|psi|^2 = 0.002
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==== e( 15) = 8.44165 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.20764 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 17) = 9.64972 eV ====
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psi = 0.013*[# 2]+
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|psi|^2 = 0.014
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==== e( 18) = 10.58588 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 19) = 10.60079 eV ====
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psi = 0.004*[# 2]+
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|psi|^2 = 0.005
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==== e( 20) = 11.03094 eV ====
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psi = 0.008*[# 2]+
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|psi|^2 = 0.008
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k = 0.0000000000 0.0000000000 0.0500000000
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==== e( 1) = -15.18322 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -13.03894 eV ====
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psi = 0.020*[# 1]+
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|psi|^2 = 0.021
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==== e( 3) = -11.96083 eV ====
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psi = 0.022*[# 1]+
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|psi|^2 = 0.022
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==== e( 4) = -7.27788 eV ====
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psi = 0.841*[# 1]+0.007*[# 2]+
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|psi|^2 = 0.849
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==== e( 5) = -5.24655 eV ====
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psi = 0.038*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.041
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==== e( 6) = -3.12502 eV ====
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psi = 0.007*[# 1]+0.001*[# 2]+
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|psi|^2 = 0.008
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==== e( 7) = 2.22525 eV ====
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psi = 0.047*[# 2]+
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|psi|^2 = 0.048
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==== e( 8) = 2.92258 eV ====
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psi = 0.114*[# 2]+
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|psi|^2 = 0.115
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==== e( 9) = 5.14413 eV ====
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psi = 0.006*[# 2]+0.004*[# 1]+
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|psi|^2 = 0.009
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==== e( 10) = 6.01853 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 6.96346 eV ====
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psi = 0.022*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.023
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==== e( 12) = 7.83212 eV ====
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psi = 0.005*[# 2]+
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|psi|^2 = 0.006
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==== e( 13) = 7.96632 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.09556 eV ====
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psi = 0.019*[# 2]+
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|psi|^2 = 0.020
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==== e( 15) = 8.34964 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.35193 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 17) = 9.44951 eV ====
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psi = 0.014*[# 2]+
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|psi|^2 = 0.015
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==== e( 18) = 10.48256 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 19) = 10.89755 eV ====
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psi = 0.008*[# 2]+
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|psi|^2 = 0.009
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==== e( 20) = 11.35605 eV ====
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psi = 0.005*[# 2]+
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|psi|^2 = 0.005
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k = 0.0000000000 0.0000000000 0.0625000000
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==== e( 1) = -15.16815 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -13.15743 eV ====
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psi = 0.019*[# 1]+
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|psi|^2 = 0.019
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==== e( 3) = -11.81252 eV ====
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psi = 0.024*[# 1]+
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|psi|^2 = 0.024
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==== e( 4) = -7.29291 eV ====
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psi = 0.828*[# 1]+0.006*[# 2]+
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|psi|^2 = 0.834
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==== e( 5) = -5.48390 eV ====
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psi = 0.052*[# 1]+0.004*[# 2]+
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|psi|^2 = 0.056
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==== e( 6) = -2.84119 eV ====
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psi = 0.006*[# 1]+0.002*[# 2]+
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|psi|^2 = 0.007
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==== e( 7) = 2.17267 eV ====
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psi = 0.061*[# 2]+
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|psi|^2 = 0.061
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==== e( 8) = 2.99872 eV ====
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psi = 0.114*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.115
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==== e( 9) = 5.15098 eV ====
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psi = 0.009*[# 2]+0.004*[# 1]+
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|psi|^2 = 0.013
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==== e( 10) = 6.03348 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 6.83954 eV ====
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psi = 0.024*[# 2]+
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|psi|^2 = 0.025
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==== e( 12) = 7.52047 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 13) = 7.92940 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.17646 eV ====
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psi = 0.027*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.028
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==== e( 15) = 8.28024 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.25472 eV ====
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psi = 0.014*[# 2]+
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|psi|^2 = 0.014
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==== e( 17) = 9.50011 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 18) = 10.37828 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 19) = 11.14742 eV ====
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psi = 0.012*[# 2]+
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|psi|^2 = 0.012
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==== e( 20) = 11.72665 eV ====
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psi = 0.002*[# 2]+
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|psi|^2 = 0.002
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k = 0.0000000000 0.0000000000 0.0750000000
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==== e( 1) = -15.14970 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -13.27119 eV ====
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psi = 0.018*[# 1]+
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|psi|^2 = 0.018
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==== e( 3) = -11.66069 eV ====
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psi = 0.025*[# 1]+
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|psi|^2 = 0.026
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==== e( 4) = -7.31287 eV ====
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psi = 0.808*[# 1]+0.005*[# 2]+
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|psi|^2 = 0.812
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==== e( 5) = -5.71240 eV ====
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psi = 0.072*[# 1]+0.004*[# 2]+
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|psi|^2 = 0.076
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==== e( 6) = -2.55321 eV ====
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psi = 0.005*[# 1]+0.002*[# 2]+
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|psi|^2 = 0.007
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==== e( 7) = 2.12102 eV ====
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psi = 0.072*[# 2]+
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|psi|^2 = 0.073
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==== e( 8) = 3.07904 eV ====
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psi = 0.112*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.113
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==== e( 9) = 5.15750 eV ====
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psi = 0.014*[# 2]+0.004*[# 1]+
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|psi|^2 = 0.018
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==== e( 10) = 6.05175 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 6.69622 eV ====
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psi = 0.022*[# 2]+
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|psi|^2 = 0.023
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==== e( 12) = 7.19161 eV ====
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psi = 0.003*[# 2]+
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|psi|^2 = 0.003
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==== e( 13) = 7.87058 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.23825 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 15) = 8.30317 eV ====
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psi = 0.030*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.031
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==== e( 16) = 9.06868 eV ====
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psi = 0.012*[# 2]+
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|psi|^2 = 0.012
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==== e( 17) = 9.65135 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 18) = 10.27600 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 19) = 11.36769 eV ====
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psi = 0.013*[# 2]+
|
|
|psi|^2 = 0.014
|
|
==== e( 20) = 11.92248 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.0875000000
|
|
==== e( 1) = -15.12792 eV ====
|
|
psi = 0.009*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 2) = -13.38335 eV ====
|
|
psi = 0.017*[# 1]+
|
|
|psi|^2 = 0.018
|
|
==== e( 3) = -11.50550 eV ====
|
|
psi = 0.027*[# 1]+
|
|
|psi|^2 = 0.027
|
|
==== e( 4) = -7.34134 eV ====
|
|
psi = 0.778*[# 1]+0.003*[# 2]+
|
|
|psi|^2 = 0.781
|
|
==== e( 5) = -5.92978 eV ====
|
|
psi = 0.102*[# 1]+0.004*[# 2]+
|
|
|psi|^2 = 0.106
|
|
==== e( 6) = -2.26127 eV ====
|
|
psi = 0.004*[# 1]+0.003*[# 2]+
|
|
|psi|^2 = 0.007
|
|
==== e( 7) = 2.07126 eV ====
|
|
psi = 0.082*[# 2]+
|
|
|psi|^2 = 0.083
|
|
==== e( 8) = 3.16180 eV ====
|
|
psi = 0.108*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.110
|
|
==== e( 9) = 5.16177 eV ====
|
|
psi = 0.021*[# 2]+0.004*[# 1]+
|
|
|psi|^2 = 0.025
|
|
==== e( 10) = 6.07330 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 11) = 6.49595 eV ====
|
|
psi = 0.013*[# 2]+
|
|
|psi|^2 = 0.014
|
|
==== e( 12) = 6.92649 eV ====
|
|
psi = 0.012*[# 2]+
|
|
|psi|^2 = 0.012
|
|
==== e( 13) = 7.79333 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 8.22009 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 15) = 8.42376 eV ====
|
|
psi = 0.036*[# 2]+
|
|
|psi|^2 = 0.036
|
|
==== e( 16) = 8.90214 eV ====
|
|
psi = 0.007*[# 2]+
|
|
|psi|^2 = 0.008
|
|
==== e( 17) = 9.80374 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.17878 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 11.56778 eV ====
|
|
psi = 0.013*[# 2]+
|
|
|psi|^2 = 0.014
|
|
==== e( 20) = 12.07247 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.1000000000
|
|
==== e( 1) = -15.10279 eV ====
|
|
psi = 0.010*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 2) = -13.49222 eV ====
|
|
psi = 0.017*[# 1]+
|
|
|psi|^2 = 0.017
|
|
==== e( 3) = -11.34702 eV ====
|
|
psi = 0.029*[# 1]+
|
|
|psi|^2 = 0.029
|
|
==== e( 4) = -7.38103 eV ====
|
|
psi = 0.734*[# 1]+0.002*[# 2]+
|
|
|psi|^2 = 0.736
|
|
==== e( 5) = -6.13265 eV ====
|
|
psi = 0.146*[# 1]+0.004*[# 2]+
|
|
|psi|^2 = 0.150
|
|
==== e( 6) = -1.96552 eV ====
|
|
psi = 0.003*[# 1]+0.003*[# 2]+
|
|
|psi|^2 = 0.006
|
|
==== e( 7) = 2.02408 eV ====
|
|
psi = 0.091*[# 2]+
|
|
|psi|^2 = 0.091
|
|
==== e( 8) = 3.24617 eV ====
|
|
psi = 0.104*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.106
|
|
==== e( 9) = 5.16051 eV ====
|
|
psi = 0.029*[# 2]+0.004*[# 1]+
|
|
|psi|^2 = 0.033
|
|
==== e( 10) = 6.09810 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 11) = 6.21469 eV ====
|
|
psi = 0.004*[# 2]+
|
|
|psi|^2 = 0.004
|
|
==== e( 12) = 6.75741 eV ====
|
|
psi = 0.021*[# 2]+
|
|
|psi|^2 = 0.021
|
|
==== e( 13) = 7.70544 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 8.21801 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 15) = 8.48434 eV ====
|
|
psi = 0.042*[# 2]+
|
|
|psi|^2 = 0.042
|
|
==== e( 16) = 8.80495 eV ====
|
|
psi = 0.001*[# 1]+
|
|
|psi|^2 = 0.001
|
|
==== e( 17) = 9.94344 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.10117 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 11.74974 eV ====
|
|
psi = 0.011*[# 2]+
|
|
|psi|^2 = 0.012
|
|
==== e( 20) = 12.22696 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.1125000000
|
|
==== e( 1) = -15.07431 eV ====
|
|
psi = 0.010*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 2) = -13.59777 eV ====
|
|
psi = 0.016*[# 1]+
|
|
|psi|^2 = 0.016
|
|
==== e( 3) = -11.18530 eV ====
|
|
psi = 0.030*[# 1]+
|
|
|psi|^2 = 0.031
|
|
==== e( 4) = -7.43585 eV ====
|
|
psi = 0.670*[# 1]+0.001*[# 2]+
|
|
|psi|^2 = 0.671
|
|
==== e( 5) = -6.31570 eV ====
|
|
psi = 0.209*[# 1]+0.004*[# 2]+
|
|
|psi|^2 = 0.213
|
|
==== e( 6) = -1.66605 eV ====
|
|
psi = 0.003*[# 2]+0.003*[# 1]+
|
|
|psi|^2 = 0.006
|
|
==== e( 7) = 1.97996 eV ====
|
|
psi = 0.098*[# 2]+
|
|
|psi|^2 = 0.098
|
|
==== e( 8) = 3.33142 eV ====
|
|
psi = 0.098*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.100
|
|
==== e( 9) = 5.14593 eV ====
|
|
psi = 0.039*[# 2]+0.004*[# 1]+
|
|
|psi|^2 = 0.043
|
|
==== e( 10) = 5.89588 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 11) = 6.12614 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.65035 eV ====
|
|
psi = 0.024*[# 2]+
|
|
|psi|^2 = 0.024
|
|
==== e( 13) = 7.61300 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 8.22583 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 15) = 8.40233 eV ====
|
|
psi = 0.035*[# 2]+
|
|
|psi|^2 = 0.035
|
|
==== e( 16) = 8.85896 eV ====
|
|
psi = 0.006*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.008
|
|
==== e( 17) = 9.95295 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.16119 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 11.90995 eV ====
|
|
psi = 0.009*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 20) = 12.38550 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.1250000000
|
|
==== e( 1) = -15.04486 eV ====
|
|
psi = 0.010*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 2) = -13.70000 eV ====
|
|
psi = 0.015*[# 1]+
|
|
|psi|^2 = 0.015
|
|
==== e( 3) = -11.02042 eV ====
|
|
psi = 0.033*[# 1]+
|
|
|psi|^2 = 0.033
|
|
==== e( 4) = -7.51219 eV ====
|
|
psi = 0.585*[# 1]+
|
|
|psi|^2 = 0.585
|
|
==== e( 5) = -6.47546 eV ====
|
|
psi = 0.293*[# 1]+0.004*[# 2]+
|
|
|psi|^2 = 0.297
|
|
==== e( 6) = -1.36297 eV ====
|
|
psi = 0.004*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.006
|
|
==== e( 7) = 1.93884 eV ====
|
|
psi = 0.104*[# 2]+
|
|
|psi|^2 = 0.105
|
|
==== e( 8) = 3.41648 eV ====
|
|
psi = 0.091*[# 2]+0.003*[# 1]+
|
|
|psi|^2 = 0.094
|
|
==== e( 9) = 5.09359 eV ====
|
|
psi = 0.046*[# 2]+0.003*[# 1]+
|
|
|psi|^2 = 0.049
|
|
==== e( 10) = 5.59471 eV ====
|
|
psi = 0.004*[# 2]+
|
|
|psi|^2 = 0.004
|
|
==== e( 11) = 6.15736 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.57507 eV ====
|
|
psi = 0.023*[# 2]+
|
|
|psi|^2 = 0.023
|
|
==== e( 13) = 7.51950 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 8.23987 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 15) = 8.25197 eV ====
|
|
psi = 0.029*[# 2]+
|
|
|psi|^2 = 0.029
|
|
==== e( 16) = 8.98930 eV ====
|
|
psi = 0.011*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.013
|
|
==== e( 17) = 9.87478 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.31676 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 12.03705 eV ====
|
|
psi = 0.005*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.006
|
|
==== e( 20) = 12.54775 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.1375000000
|
|
==== e( 1) = -15.00975 eV ====
|
|
psi = 0.010*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 2) = -13.79886 eV ====
|
|
psi = 0.015*[# 1]+
|
|
|psi|^2 = 0.015
|
|
==== e( 3) = -10.85242 eV ====
|
|
psi = 0.035*[# 1]+
|
|
|psi|^2 = 0.035
|
|
==== e( 4) = -7.61330 eV ====
|
|
psi = 0.484*[# 1]+
|
|
|psi|^2 = 0.484
|
|
==== e( 5) = -6.60650 eV ====
|
|
psi = 0.392*[# 1]+0.004*[# 2]+
|
|
|psi|^2 = 0.396
|
|
==== e( 6) = -1.05637 eV ====
|
|
psi = 0.005*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.007
|
|
==== e( 7) = 1.90152 eV ====
|
|
psi = 0.110*[# 2]+
|
|
|psi|^2 = 0.110
|
|
==== e( 8) = 3.50069 eV ====
|
|
psi = 0.084*[# 2]+0.003*[# 1]+
|
|
|psi|^2 = 0.087
|
|
==== e( 9) = 4.93654 eV ====
|
|
psi = 0.034*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.036
|
|
==== e( 10) = 5.38897 eV ====
|
|
psi = 0.029*[# 2]+
|
|
|psi|^2 = 0.030
|
|
==== e( 11) = 6.19170 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.52201 eV ====
|
|
psi = 0.020*[# 2]+
|
|
|psi|^2 = 0.021
|
|
==== e( 13) = 7.42685 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 8.08959 eV ====
|
|
psi = 0.025*[# 2]+
|
|
|psi|^2 = 0.025
|
|
==== e( 15) = 8.25801 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.14010 eV ====
|
|
psi = 0.014*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.015
|
|
==== e( 17) = 9.79260 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.48468 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 12.10637 eV ====
|
|
psi = 0.001*[# 1]+
|
|
|psi|^2 = 0.002
|
|
==== e( 20) = 12.69853 eV ====
|
|
psi = 0.026*[# 2]+
|
|
|psi|^2 = 0.026
|
|
|
|
k = 0.0000000000 0.0000000000 0.1500000000
|
|
==== e( 1) = -14.97134 eV ====
|
|
psi = 0.011*[# 1]+
|
|
|psi|^2 = 0.011
|
|
==== e( 2) = -13.89435 eV ====
|
|
psi = 0.014*[# 1]+
|
|
|psi|^2 = 0.014
|
|
==== e( 3) = -10.68143 eV ====
|
|
psi = 0.038*[# 1]+
|
|
|psi|^2 = 0.038
|
|
==== e( 4) = -7.74091 eV ====
|
|
psi = 0.381*[# 1]+
|
|
|psi|^2 = 0.381
|
|
==== e( 5) = -6.70814 eV ====
|
|
psi = 0.493*[# 1]+0.003*[# 2]+
|
|
|psi|^2 = 0.496
|
|
==== e( 6) = -0.74764 eV ====
|
|
psi = 0.005*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.007
|
|
==== e( 7) = 1.86791 eV ====
|
|
psi = 0.115*[# 2]+
|
|
|psi|^2 = 0.115
|
|
==== e( 8) = 3.58302 eV ====
|
|
psi = 0.075*[# 2]+0.003*[# 1]+
|
|
|psi|^2 = 0.078
|
|
==== e( 9) = 4.65459 eV ====
|
|
psi = 0.017*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.019
|
|
==== e( 10) = 5.30205 eV ====
|
|
psi = 0.060*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.062
|
|
==== e( 11) = 6.22907 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.48847 eV ====
|
|
psi = 0.017*[# 2]+
|
|
|psi|^2 = 0.017
|
|
==== e( 13) = 7.33619 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.92729 eV ====
|
|
psi = 0.022*[# 2]+
|
|
|psi|^2 = 0.022
|
|
==== e( 15) = 8.27880 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.29921 eV ====
|
|
psi = 0.014*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.016
|
|
==== e( 17) = 9.71387 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.65795 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 12.08479 eV ====
|
|
psi = 0.002*[# 1]+
|
|
|psi|^2 = 0.002
|
|
==== e( 20) = 12.67598 eV ====
|
|
psi = 0.025*[# 2]+
|
|
|psi|^2 = 0.025
|
|
|
|
k = 0.0000000000 0.0000000000 0.1625000000
|
|
==== e( 1) = -14.92961 eV ====
|
|
psi = 0.011*[# 1]+
|
|
|psi|^2 = 0.011
|
|
==== e( 2) = -13.98642 eV ====
|
|
psi = 0.013*[# 1]+
|
|
|psi|^2 = 0.013
|
|
==== e( 3) = -10.50747 eV ====
|
|
psi = 0.041*[# 1]+
|
|
|psi|^2 = 0.041
|
|
==== e( 4) = -7.89118 eV ====
|
|
psi = 0.292*[# 1]+
|
|
|psi|^2 = 0.292
|
|
==== e( 5) = -6.78255 eV ====
|
|
psi = 0.579*[# 1]+0.003*[# 2]+
|
|
|psi|^2 = 0.582
|
|
==== e( 6) = -0.43444 eV ====
|
|
psi = 0.006*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.008
|
|
==== e( 7) = 1.83819 eV ====
|
|
psi = 0.119*[# 2]+
|
|
|psi|^2 = 0.119
|
|
==== e( 8) = 3.66244 eV ====
|
|
psi = 0.065*[# 2]+0.004*[# 1]+
|
|
|psi|^2 = 0.069
|
|
==== e( 9) = 4.32259 eV ====
|
|
psi = 0.010*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.011
|
|
==== e( 10) = 5.26058 eV ====
|
|
psi = 0.085*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.087
|
|
==== e( 11) = 6.26933 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.47396 eV ====
|
|
psi = 0.012*[# 2]+
|
|
|psi|^2 = 0.012
|
|
==== e( 13) = 7.24824 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.76866 eV ====
|
|
psi = 0.019*[# 2]+
|
|
|psi|^2 = 0.019
|
|
==== e( 15) = 8.30120 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.46327 eV ====
|
|
psi = 0.015*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.016
|
|
==== e( 17) = 9.64040 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.83538 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 11.97982 eV ====
|
|
psi = 0.004*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.006
|
|
==== e( 20) = 12.71383 eV ====
|
|
psi = 0.019*[# 2]+
|
|
|psi|^2 = 0.020
|
|
|
|
k = 0.0000000000 0.0000000000 0.1750000000
|
|
==== e( 1) = -14.88461 eV ====
|
|
psi = 0.011*[# 1]+
|
|
|psi|^2 = 0.011
|
|
==== e( 2) = -14.07505 eV ====
|
|
psi = 0.013*[# 1]+
|
|
|psi|^2 = 0.013
|
|
==== e( 3) = -10.33071 eV ====
|
|
psi = 0.044*[# 1]+
|
|
|psi|^2 = 0.045
|
|
==== e( 4) = -8.05886 eV ====
|
|
psi = 0.222*[# 1]+
|
|
|psi|^2 = 0.222
|
|
==== e( 5) = -6.83559 eV ====
|
|
psi = 0.646*[# 1]+0.002*[# 2]+
|
|
|psi|^2 = 0.648
|
|
==== e( 6) = -0.11823 eV ====
|
|
psi = 0.007*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.009
|
|
==== e( 7) = 1.81253 eV ====
|
|
psi = 0.122*[# 2]+
|
|
|psi|^2 = 0.122
|
|
==== e( 8) = 3.73750 eV ====
|
|
psi = 0.055*[# 2]+0.004*[# 1]+
|
|
|psi|^2 = 0.059
|
|
==== e( 9) = 3.97699 eV ====
|
|
psi = 0.005*[# 2]+
|
|
|psi|^2 = 0.006
|
|
==== e( 10) = 5.22950 eV ====
|
|
psi = 0.107*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.108
|
|
==== e( 11) = 6.31224 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.47819 eV ====
|
|
psi = 0.008*[# 2]+
|
|
|psi|^2 = 0.008
|
|
==== e( 13) = 7.16358 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.61525 eV ====
|
|
psi = 0.017*[# 2]+
|
|
|psi|^2 = 0.017
|
|
==== e( 15) = 8.32418 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.57324 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 9.63080 eV ====
|
|
psi = 0.014*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.016
|
|
==== e( 18) = 11.01658 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 11.83080 eV ====
|
|
psi = 0.008*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.009
|
|
==== e( 20) = 12.77492 eV ====
|
|
psi = 0.014*[# 2]+
|
|
|psi|^2 = 0.014
|
|
|
|
k = 0.0000000000 0.0000000000 0.1875000000
|
|
==== e( 1) = -14.83640 eV ====
|
|
psi = 0.012*[# 1]+
|
|
|psi|^2 = 0.012
|
|
==== e( 2) = -14.16019 eV ====
|
|
psi = 0.012*[# 1]+
|
|
|psi|^2 = 0.012
|
|
==== e( 3) = -10.15137 eV ====
|
|
psi = 0.049*[# 1]+
|
|
|psi|^2 = 0.050
|
|
==== e( 4) = -8.23815 eV ====
|
|
psi = 0.170*[# 1]+
|
|
|psi|^2 = 0.170
|
|
==== e( 5) = -6.87287 eV ====
|
|
psi = 0.694*[# 1]+0.001*[# 2]+
|
|
|psi|^2 = 0.695
|
|
==== e( 6) = 0.20057 eV ====
|
|
psi = 0.009*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 7) = 1.79116 eV ====
|
|
psi = 0.124*[# 2]+
|
|
|psi|^2 = 0.124
|
|
==== e( 8) = 3.62757 eV ====
|
|
psi = 0.005*[# 2]+
|
|
|psi|^2 = 0.006
|
|
==== e( 9) = 3.80744 eV ====
|
|
psi = 0.041*[# 2]+0.005*[# 1]+
|
|
|psi|^2 = 0.046
|
|
==== e( 10) = 5.20025 eV ====
|
|
psi = 0.127*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.128
|
|
==== e( 11) = 6.35743 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.50054 eV ====
|
|
psi = 0.005*[# 2]+
|
|
|psi|^2 = 0.005
|
|
==== e( 13) = 7.08282 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.46806 eV ====
|
|
psi = 0.014*[# 2]+
|
|
|psi|^2 = 0.014
|
|
==== e( 15) = 8.34671 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.51339 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 9.80084 eV ====
|
|
psi = 0.014*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.015
|
|
==== e( 18) = 11.20138 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 11.66280 eV ====
|
|
psi = 0.011*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.012
|
|
==== e( 20) = 12.83633 eV ====
|
|
psi = 0.010*[# 2]+
|
|
|psi|^2 = 0.010
|
|
|
|
k = 0.0000000000 0.0000000000 0.2000000000
|
|
==== e( 1) = -14.78508 eV ====
|
|
psi = 0.012*[# 1]+
|
|
|psi|^2 = 0.012
|
|
==== e( 2) = -14.24171 eV ====
|
|
psi = 0.011*[# 1]+
|
|
|psi|^2 = 0.011
|
|
==== e( 3) = -9.96976 eV ====
|
|
psi = 0.055*[# 1]+
|
|
|psi|^2 = 0.056
|
|
==== e( 4) = -8.42426 eV ====
|
|
psi = 0.131*[# 1]+
|
|
|psi|^2 = 0.132
|
|
==== e( 5) = -6.89879 eV ====
|
|
psi = 0.727*[# 1]+
|
|
|psi|^2 = 0.728
|
|
==== e( 6) = 0.52116 eV ====
|
|
psi = 0.011*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.013
|
|
==== e( 7) = 1.77465 eV ====
|
|
psi = 0.125*[# 2]+
|
|
|psi|^2 = 0.125
|
|
==== e( 8) = 3.27974 eV ====
|
|
psi = 0.003*[# 2]+
|
|
|psi|^2 = 0.003
|
|
==== e( 9) = 3.86902 eV ====
|
|
psi = 0.030*[# 2]+0.005*[# 1]+
|
|
|psi|^2 = 0.035
|
|
==== e( 10) = 5.17194 eV ====
|
|
psi = 0.146*[# 2]+
|
|
|psi|^2 = 0.147
|
|
==== e( 11) = 6.40421 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.53992 eV ====
|
|
psi = 0.002*[# 2]+
|
|
|psi|^2 = 0.002
|
|
==== e( 13) = 7.00680 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.32793 eV ====
|
|
psi = 0.012*[# 2]+
|
|
|psi|^2 = 0.012
|
|
==== e( 15) = 8.36767 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.46195 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 9.97254 eV ====
|
|
psi = 0.013*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.014
|
|
==== e( 18) = 11.38968 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 11.48721 eV ====
|
|
psi = 0.013*[# 2]+0.001*[# 1]+
|
|
|psi|^2 = 0.014
|
|
==== e( 20) = 12.88940 eV ====
|
|
psi = 0.006*[# 2]+
|
|
|psi|^2 = 0.006
|
|
|
|
k = 0.0000000000 0.0000000000 0.2125000000
|
|
==== e( 1) = -14.73090 eV ====
|
|
psi = 0.013*[# 1]+
|
|
|psi|^2 = 0.013
|
|
==== e( 2) = -14.31939 eV ====
|
|
psi = 0.010*[# 1]+
|
|
|psi|^2 = 0.010
|
|
==== e( 3) = -9.78656 eV ====
|
|
psi = 0.063*[# 1]+
|
|
|psi|^2 = 0.064
|
|
==== e( 4) = -8.61345 eV ====
|
|
psi = 0.102*[# 1]+
|
|
|psi|^2 = 0.102
|
|
==== e( 5) = -6.91654 eV ====
|
|
psi = 0.749*[# 1]+
|
|
|psi|^2 = 0.749
|
|
==== e( 6) = 0.84153 eV ====
|
|
psi = 0.016*[# 2]+
|
|
|psi|^2 = 0.017
|
|
==== e( 7) = 1.76395 eV ====
|
|
psi = 0.123*[# 2]+
|
|
|psi|^2 = 0.123
|
|
==== e( 8) = 2.93487 eV ====
|
|
psi = 0.001*[# 2]+
|
|
|psi|^2 = 0.002
|
|
==== e( 9) = 3.92072 eV ====
|
|
psi = 0.019*[# 2]+0.005*[# 1]+
|
|
|psi|^2 = 0.024
|
|
==== e( 10) = 5.14545 eV ====
|
|
psi = 0.162*[# 2]+
|
|
|psi|^2 = 0.163
|
|
==== e( 11) = 6.45122 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.59487 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 13) = 6.93697 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.19562 eV ====
|
|
psi = 0.009*[# 2]+
|
|
|psi|^2 = 0.009
|
|
==== e( 15) = 8.38585 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.42009 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 10.14390 eV ====
|
|
psi = 0.011*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.013
|
|
==== e( 18) = 11.31002 eV ====
|
|
psi = 0.016*[# 2]+
|
|
|psi|^2 = 0.017
|
|
==== e( 19) = 11.58140 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 20) = 12.80339 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.2250000000
|
|
==== e( 1) = -14.67641 eV ====
|
|
psi = 0.015*[# 1]+
|
|
|psi|^2 = 0.015
|
|
==== e( 2) = -14.39259 eV ====
|
|
psi = 0.009*[# 1]+
|
|
|psi|^2 = 0.009
|
|
==== e( 3) = -9.60348 eV ====
|
|
psi = 0.075*[# 1]+
|
|
|psi|^2 = 0.075
|
|
==== e( 4) = -8.80213 eV ====
|
|
psi = 0.076*[# 1]+
|
|
|psi|^2 = 0.077
|
|
==== e( 5) = -6.92871 eV ====
|
|
psi = 0.763*[# 1]+
|
|
|psi|^2 = 0.763
|
|
==== e( 6) = 1.15547 eV ====
|
|
psi = 0.028*[# 2]+
|
|
|psi|^2 = 0.028
|
|
==== e( 7) = 1.76344 eV ====
|
|
psi = 0.113*[# 2]+
|
|
|psi|^2 = 0.113
|
|
==== e( 8) = 2.59587 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 9) = 3.96007 eV ====
|
|
psi = 0.009*[# 2]+0.006*[# 1]+
|
|
|psi|^2 = 0.015
|
|
==== e( 10) = 5.12367 eV ====
|
|
psi = 0.175*[# 2]+
|
|
|psi|^2 = 0.176
|
|
==== e( 11) = 6.49551 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.66356 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 13) = 6.87629 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.07230 eV ====
|
|
psi = 0.007*[# 2]+
|
|
|psi|^2 = 0.007
|
|
==== e( 15) = 8.40001 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.38903 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 10.31130 eV ====
|
|
psi = 0.009*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.011
|
|
==== e( 18) = 11.13736 eV ====
|
|
psi = 0.019*[# 2]+
|
|
|psi|^2 = 0.019
|
|
==== e( 19) = 11.77640 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 20) = 12.59243 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.2375000000
|
|
==== e( 1) = -14.62076 eV ====
|
|
psi = 0.018*[# 1]+
|
|
|psi|^2 = 0.018
|
|
==== e( 2) = -14.45831 eV ====
|
|
psi = 0.005*[# 1]+
|
|
|psi|^2 = 0.006
|
|
==== e( 3) = -9.42708 eV ====
|
|
psi = 0.098*[# 1]+
|
|
|psi|^2 = 0.098
|
|
==== e( 4) = -8.98224 eV ====
|
|
psi = 0.045*[# 1]+0.001*[# 2]+
|
|
|psi|^2 = 0.046
|
|
==== e( 5) = -6.93517 eV ====
|
|
psi = 0.771*[# 1]+
|
|
|psi|^2 = 0.771
|
|
==== e( 6) = 1.43379 eV ====
|
|
psi = 0.065*[# 2]+
|
|
|psi|^2 = 0.066
|
|
==== e( 7) = 1.79580 eV ====
|
|
psi = 0.075*[# 2]+
|
|
|psi|^2 = 0.075
|
|
==== e( 8) = 2.26978 eV ====
|
|
psi = 0.001*[# 2]+
|
|
|psi|^2 = 0.002
|
|
==== e( 9) = 3.98490 eV ====
|
|
psi = 0.006*[# 1]+0.002*[# 2]+
|
|
|psi|^2 = 0.008
|
|
==== e( 10) = 5.10936 eV ====
|
|
psi = 0.184*[# 2]+
|
|
|psi|^2 = 0.184
|
|
==== e( 11) = 6.53072 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.74267 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 13) = 6.83126 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 6.96072 eV ====
|
|
psi = 0.005*[# 2]+
|
|
|psi|^2 = 0.005
|
|
==== e( 15) = 8.40905 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.36986 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 10.46156 eV ====
|
|
psi = 0.005*[# 2]+0.002*[# 1]+
|
|
|psi|^2 = 0.007
|
|
==== e( 18) = 10.98365 eV ====
|
|
psi = 0.023*[# 2]+
|
|
|psi|^2 = 0.024
|
|
==== e( 19) = 11.97424 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 20) = 12.38486 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.0000000000 0.2500000000
|
|
==== e( 1) = -14.58686 eV ====
|
|
psi = 0.023*[# 1]+
|
|
|psi|^2 = 0.023
|
|
==== e( 2) = -14.49558 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 3) = -9.31619 eV ====
|
|
psi = 0.141*[# 1]+
|
|
|psi|^2 = 0.141
|
|
==== e( 4) = -9.09444 eV ====
|
|
psi = 0.001*[# 2]+
|
|
|psi|^2 = 0.001
|
|
==== e( 5) = -6.93725 eV ====
|
|
psi = 0.773*[# 1]+
|
|
|psi|^2 = 0.773
|
|
==== e( 6) = 1.55589 eV ====
|
|
psi = 0.119*[# 2]+
|
|
|psi|^2 = 0.119
|
|
==== e( 7) = 1.91390 eV ====
|
|
psi = 0.002*[# 1]+
|
|
|psi|^2 = 0.002
|
|
==== e( 8) = 2.02442 eV ====
|
|
psi = 0.022*[# 2]+
|
|
|psi|^2 = 0.022
|
|
==== e( 9) = 3.99339 eV ====
|
|
psi = 0.006*[# 1]+
|
|
|psi|^2 = 0.006
|
|
==== e( 10) = 5.10434 eV ====
|
|
psi = 0.187*[# 2]+
|
|
|psi|^2 = 0.187
|
|
==== e( 11) = 6.54510 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.80398 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 13) = 6.81361 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 6.88862 eV ====
|
|
psi = 0.005*[# 2]+
|
|
|psi|^2 = 0.005
|
|
==== e( 15) = 8.41215 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.36337 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 10.53799 eV ====
|
|
psi = 0.003*[# 1]+
|
|
|psi|^2 = 0.003
|
|
==== e( 18) = 10.90601 eV ====
|
|
psi = 0.028*[# 2]+
|
|
|psi|^2 = 0.028
|
|
==== e( 19) = 12.15175 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 20) = 12.20408 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
MOLECULARPDO : 0.15s CPU 0.15s WALL
|
|
|
|
|
|
This run was terminated on: 10:10:30 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|