mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
772 lines
24 KiB
Plaintext
772 lines
24 KiB
Plaintext
HYDROGEN
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S 4
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1 0.235696E+05 0.783660E-04
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2 0.942782E+03 0.352323E-02
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3 0.754226E+02 0.623968E-01
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4 0.113499E+02 0.500000E+00
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S 1
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1 0.259926E+01 1.0000000
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S 1
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1 0.735130E+00 1.0000000
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S 1
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1 0.231669E+00 1.0000000
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S 1
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1 0.741474E-01 1.0000000
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S 1
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1 0.223340E-01 1.0000000
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P 1
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1 0.960000E+01 1.0000000
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P 1
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1 0.160000E+01 1.0000000
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P 1
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1 0.450000E+00 1.0000000
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P 1
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1 0.670010E-01 1.0000000
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D 1
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1 0.750000E+01 1.0000000
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D 1
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1 0.125000E+01 1.0000000
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D 1
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1 0.893340E-01 1.0000000
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HELIUM
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S 4
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1 0.693030E+05 0.797878E-04
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2 0.277212E+04 0.358776E-02
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3 0.221770E+03 0.633266E-01
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4 0.333745E+02 0.500000E+00
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S 1
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1 0.761142E+01 1.0000000
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S 1
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1 0.210890E+01 1.0000000
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S 1
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1 0.628777E+00 1.0000000
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S 1
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1 0.184688E+00 1.0000000
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S 1
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1 0.512300E-01 1.0000000
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P 1
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1 0.144000E+02 1.0000000
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P 1
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1 0.240000E+01 1.0000000
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P 1
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1 0.680000E+00 1.0000000
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P 1
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1 0.153700E+00 1.0000000
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D 1
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1 0.108000E+02 1.0000000
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D 1
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1 0.180000E+01 1.0000000
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D 1
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1 0.204900E+00 1.0000000
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BORON
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S 6
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1 0.163139E+07 0.398080E-05
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2 0.652555E+05 0.179031E-03
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3 0.522044E+04 0.317083E-02
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4 0.783187E+03 0.257039E-01
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5 0.178312E+03 0.130477E+00
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6 0.504687E+02 0.500000E+00
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S 1
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1 0.162854E+02 1.0000000
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S 1
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1 0.568847E+01 1.0000000
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S 1
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1 0.204949E+01 1.0000000
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S 1
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1 0.514726E+00 1.0000000
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S 1
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1 0.215561E+00 1.0000000
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S 1
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1 0.774565E-01 1.0000000
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S 1
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1 0.259700E-01 1.0000000
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P 3
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1 0.141765E+03 0.387501E-02
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2 0.218100E+02 0.678525E-01
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3 0.489298E+01 0.500000E+00
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P 1
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1 0.139763E+01 1.0000000
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P 1
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1 0.477473E+00 1.0000000
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P 1
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1 0.164193E+00 1.0000000
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P 1
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1 0.540038E-01 1.0000000
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P 1
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1 0.166700E-01 1.0000000
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D 1
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1 0.105000E+02 1.0000000
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D 1
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1 0.105000E+01 1.0000000
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D 1
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1 0.350000E+00 1.0000000
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D 1
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1 0.500100E-01 1.0000000
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F 1
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1 0.435000E+01 1.0000000
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F 1
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1 0.870000E+00 1.0000000
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F 1
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1 0.666800E-01 1.0000000
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CARBON
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S 6
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1 0.245534E+07 0.394790E-05
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2 0.982137E+05 0.177539E-03
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3 0.785710E+04 0.314502E-02
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4 0.117865E+04 0.255010E-01
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5 0.268325E+03 0.129690E+00
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6 0.759483E+02 0.500000E+00
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S 1
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1 0.245586E+02 1.0000000
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S 1
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1 0.862118E+01 1.0000000
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S 1
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1 0.312784E+01 1.0000000
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S 1
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1 0.822020E+00 1.0000000
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S 1
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1 0.330170E+00 1.0000000
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S 1
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1 0.114628E+00 1.0000000
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S 1
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1 0.372170E-01 1.0000000
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P 3
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1 0.219536E+03 0.377021E-02
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2 0.337748E+02 0.671471E-01
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3 0.767659E+01 0.500000E+00
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P 1
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1 0.223567E+01 1.0000000
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P 1
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1 0.764466E+00 1.0000000
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P 1
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1 0.262325E+00 1.0000000
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P 1
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1 0.846377E-01 1.0000000
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P 1
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1 0.264490E-01 1.0000000
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D 1
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1 0.140000E+02 1.0000000
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D 1
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1 0.140000E+01 1.0000000
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D 1
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1 0.450000E+00 1.0000000
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D 1
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1 0.793480E-01 1.0000000
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F 1
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1 0.475000E+01 1.0000000
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F 1
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1 0.950000E+00 1.0000000
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F 1
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1 0.105800E+00 1.0000000
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NITROGEN
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S 6
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1 0.346918E+07 0.392260E-05
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2 0.138767E+06 0.176392E-03
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3 0.111014E+05 0.312509E-02
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4 0.166525E+04 0.253445E-01
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5 0.379083E+03 0.129075E+00
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6 0.107300E+03 0.500000E+00
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S 1
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1 0.347472E+02 1.0000000
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S 1
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1 0.122494E+02 1.0000000
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S 1
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1 0.447434E+01 1.0000000
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S 1
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1 0.124037E+01 1.0000000
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S 1
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1 0.487426E+00 1.0000000
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S 1
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1 0.164842E+00 1.0000000
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S 1
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1 0.521650E-01 1.0000000
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P 3
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1 0.311572E+03 0.372352E-02
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2 0.479342E+02 0.670211E-01
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3 0.109994E+02 0.500000E+00
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P 1
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1 0.324724E+01 1.0000000
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P 1
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1 0.111138E+01 1.0000000
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P 1
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1 0.379881E+00 1.0000000
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P 1
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1 0.120678E+00 1.0000000
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P 1
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1 0.360230E-01 1.0000000
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D 1
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1 0.180000E+02 1.0000000
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D 1
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1 0.180000E+01 1.0000000
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D 1
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1 0.550000E+00 1.0000000
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D 1
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1 0.108070E+00 1.0000000
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F 1
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1 0.510000E+01 1.0000000
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F 1
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1 0.102000E+01 1.0000000
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F 1
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1 0.144090E+00 1.0000000
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OXYGEN
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S 6
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1 0.461950E+07 0.390900E-05
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2 0.184780E+06 0.175771E-03
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3 0.147824E+05 0.311444E-02
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4 0.221733E+04 0.252599E-01
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5 0.504741E+03 0.128750E+00
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6 0.142873E+03 0.500000E+00
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S 1
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1 0.463005E+02 1.0000000
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S 1
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1 0.163373E+02 1.0000000
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S 1
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1 0.598281E+01 1.0000000
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S 1
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1 0.167180E+01 1.0000000
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S 1
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1 0.646621E+00 1.0000000
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S 1
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1 0.216687E+00 1.0000000
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S 1
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1 0.681410E-01 1.0000000
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P 3
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1 0.392755E+03 0.375100E-02
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2 0.604239E+02 0.676014E-01
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3 0.139351E+02 0.500000E+00
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P 1
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1 0.415313E+01 1.0000000
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P 1
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1 0.141579E+01 1.0000000
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P 1
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1 0.475491E+00 1.0000000
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P 1
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1 0.145292E+00 1.0000000
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P 1
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1 0.418710E-01 1.0000000
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D 1
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1 0.220000E+02 1.0000000
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D 1
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1 0.220000E+01 1.0000000
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D 1
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1 0.650000E+00 1.0000000
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D 1
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1 0.125610E+00 1.0000000
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F 1
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1 0.550000E+01 1.0000000
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F 1
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1 0.110000E+01 1.0000000
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F 1
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1 0.167480E+00 1.0000000
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FLUORINE
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S 6
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1 0.597718E+07 0.389500E-05
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2 0.239087E+06 0.175137E-03
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3 0.191270E+05 0.310345E-02
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4 0.286889E+04 0.251740E-01
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5 0.653038E+03 0.128413E+00
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6 0.184852E+03 0.500000E+00
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S 1
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1 0.599488E+02 1.0000000
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S 1
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1 0.211900E+02 1.0000000
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S 1
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1 0.778456E+01 1.0000000
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S 1
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1 0.223052E+01 1.0000000
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S 1
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1 0.854087E+00 1.0000000
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S 1
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1 0.283365E+00 1.0000000
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S 1
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1 0.882760E-01 1.0000000
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P 3
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1 0.504656E+03 0.371375E-02
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2 0.776394E+02 0.674012E-01
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3 0.179653E+02 0.500000E+00
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P 1
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1 0.540046E+01 1.0000000
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P 1
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1 0.184226E+01 1.0000000
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P 1
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1 0.615322E+00 1.0000000
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P 1
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1 0.184888E+00 1.0000000
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P 1
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1 0.523760E-01 1.0000000
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D 1
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1 0.280000E+02 1.0000000
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D 1
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1 0.280000E+01 1.0000000
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D 1
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1 0.800000E+00 1.0000000
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D 1
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1 0.157130E+00 1.0000000
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F 1
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1 0.600000E+01 1.0000000
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F 1
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1 0.120000E+01 1.0000000
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F 1
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1 0.209510E+00 1.0000000
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NEON
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S 6
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1 0.746237E+07 0.388760E-05
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2 0.298495E+06 0.174778E-03
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3 0.238796E+05 0.309727E-02
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4 0.358170E+04 0.251246E-01
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5 0.815274E+03 0.128222E+00
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6 0.230775E+03 0.500000E+00
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S 1
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1 0.748837E+02 1.0000000
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S 1
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1 0.265176E+02 1.0000000
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S 1
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1 0.976916E+01 1.0000000
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S 1
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1 0.283050E+01 1.0000000
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S 1
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1 0.107398E+01 1.0000000
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S 1
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1 0.354000E+00 1.0000000
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S 1
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1 0.109500E+00 1.0000000
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P 3
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1 0.631190E+03 0.369057E-02
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2 0.971062E+02 0.672949E-01
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3 0.225433E+02 0.500000E+00
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P 1
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1 0.681727E+01 1.0000000
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P 1
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1 0.232630E+01 1.0000000
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P 1
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1 0.774247E+00 1.0000000
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P 1
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1 0.230256E+00 1.0000000
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P 1
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1 0.646200E-01 1.0000000
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D 1
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1 0.300000E+02 1.0000000
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D 1
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1 0.300000E+01 1.0000000
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D 1
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1 0.850000E+00 1.0000000
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D 1
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1 0.193900E+00 1.0000000
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F 1
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1 0.650000E+01 1.0000000
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F 1
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1 0.130000E+01 1.0000000
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F 1
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1 0.258500E+00 1.0000000
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ALUMINUM
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S 8
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1 0.311689E+08 0.666700E-06
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2 0.124676E+07 0.300112E-04
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3 0.997406E+05 0.532473E-03
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4 0.149488E+05 0.432573E-02
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5 0.340254E+04 0.222085E-01
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6 0.963526E+03 0.883383E-01
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7 0.314045E+03 0.267041E+00
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8 0.112883E+03 0.500000E+00
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S 8
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1 0.124676E+07 -0.127000E-07
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2 0.997406E+05 -0.163300E-06
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3 0.149488E+05 0.216860E-05
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4 0.340254E+04 0.867532E-04
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5 0.963526E+03 0.136185E-02
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6 0.314045E+03 0.142337E-01
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7 0.112883E+03 0.104979E+00
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8 0.434736E+02 0.500000E+00
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S 1
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1 0.172917E+02 1.0000000
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S 1
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1 0.616220E+01 1.0000000
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S 1
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1 0.252257E+01 1.0000000
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S 1
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1 0.968742E+00 1.0000000
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S 1
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1 0.192507E+00 1.0000000
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S 1
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1 0.678131E-01 1.0000000
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S 1
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1 0.223100E-01 1.0000000
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P 6
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1 0.376812E+04 0.845621E-04
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2 0.579711E+03 0.168217E-02
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3 0.137542E+03 0.143157E-01
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4 0.440670E+02 0.710567E-01
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5 0.161481E+02 0.234637E+00
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6 0.648883E+01 0.500000E+00
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P 1
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1 0.266323E+01 1.0000000
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P 1
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1 0.107925E+01 1.0000000
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P 1
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1 0.397715E+00 1.0000000
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P 1
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1 0.134753E+00 1.0000000
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P 1
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1 0.421854E-01 1.0000000
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P 1
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1 0.124300E-01 1.0000000
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D 1
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1 0.661500E+02 1.0000000
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D 1
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1 0.147000E+01 1.0000000
|
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D 1
|
|
1 0.330000E+00 1.0000000
|
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D 1
|
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1 0.372900E-01 1.0000000
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F 1
|
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1 0.216000E+02 1.0000000
|
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F 1
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1 0.480000E+00 1.0000000
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F 1
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1 0.497200E-01 1.0000000
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SILICON
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S 8
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1 0.375113E+08 0.665600E-06
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2 0.150045E+07 0.299338E-04
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3 0.120036E+06 0.531729E-03
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4 0.179906E+05 0.431242E-02
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5 0.409483E+04 0.222020E-01
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6 0.115961E+04 0.880782E-01
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7 0.378002E+03 0.268305E+00
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8 0.135934E+03 0.500000E+00
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S 8
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1 0.150045E+07 -0.240000E-08
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2 0.120036E+06 -0.205900E-06
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3 0.179906E+05 0.444010E-05
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4 0.409483E+04 0.769946E-04
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5 0.115961E+04 0.141260E-02
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6 0.378002E+03 0.137681E-01
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7 0.135934E+03 0.105388E+00
|
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8 0.524107E+02 0.500000E+00
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S 1
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1 0.209268E+02 1.0000000
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S 1
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1 0.771301E+01 1.0000000
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S 1
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1 0.316043E+01 1.0000000
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S 1
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1 0.123483E+01 1.0000000
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S 1
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1 0.267752E+00 1.0000000
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S 1
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1 0.940670E-01 1.0000000
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S 1
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1 0.308780E-01 1.0000000
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P 6
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1 0.440132E+04 0.840913E-04
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2 0.677127E+03 0.167428E-02
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3 0.160671E+03 0.142764E-01
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4 0.515846E+02 0.708159E-01
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5 0.189478E+02 0.234765E+00
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6 0.761629E+01 0.500000E+00
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P 1
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1 0.313171E+01 1.0000000
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P 1
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1 0.127035E+01 1.0000000
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P 1
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1 0.433319E+00 1.0000000
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P 1
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1 0.160882E+00 1.0000000
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P 1
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1 0.548828E-01 1.0000000
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P 1
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1 0.175270E-01 1.0000000
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D 1
|
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1 0.756000E+02 1.0000000
|
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D 1
|
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1 0.168000E+01 1.0000000
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D 1
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1 0.380000E+00 1.0000000
|
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D 1
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1 0.525800E-01 1.0000000
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F 1
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1 0.243000E+02 1.0000000
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F 1
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1 0.540000E+00 1.0000000
|
|
F 1
|
|
1 0.701070E-01 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 8
|
|
1 0.455262E+08 0.669000E-06
|
|
2 0.182105E+07 0.300362E-04
|
|
3 0.145684E+06 0.534828E-03
|
|
4 0.218357E+05 0.432217E-02
|
|
5 0.496987E+04 0.223754E-01
|
|
6 0.140734E+04 0.882412E-01
|
|
7 0.458776E+03 0.272398E+00
|
|
8 0.165076E+03 0.500000E+00
|
|
S 8
|
|
1 0.182105E+07 -0.144000E-07
|
|
2 0.145684E+06 0.331800E-06
|
|
3 0.218357E+05 -0.838350E-05
|
|
4 0.496987E+04 -0.581730E-04
|
|
5 0.140734E+04 -0.152070E-02
|
|
6 0.458776E+03 -0.130409E-01
|
|
7 0.165076E+03 -0.106912E+00
|
|
8 0.637443E+02 -0.500000E+00
|
|
S 1
|
|
1 0.255982E+02 1.0000000
|
|
S 1
|
|
1 0.993071E+01 1.0000000
|
|
S 1
|
|
1 0.396858E+01 1.0000000
|
|
S 1
|
|
1 0.155647E+01 1.0000000
|
|
S 1
|
|
1 0.354039E+00 1.0000000
|
|
S 1
|
|
1 0.123939E+00 1.0000000
|
|
S 1
|
|
1 0.405480E-01 1.0000000
|
|
P 6
|
|
1 0.537048E+04 0.796561E-04
|
|
2 0.826228E+03 0.158858E-02
|
|
3 0.196023E+03 0.136533E-01
|
|
4 0.629511E+02 0.684730E-01
|
|
5 0.232219E+02 0.229796E+00
|
|
6 0.938850E+01 0.500000E+00
|
|
P 1
|
|
1 0.389968E+01 1.0000000
|
|
P 1
|
|
1 0.160483E+01 1.0000000
|
|
P 1
|
|
1 0.560532E+00 1.0000000
|
|
P 1
|
|
1 0.211746E+00 1.0000000
|
|
P 1
|
|
1 0.734856E-01 1.0000000
|
|
P 1
|
|
1 0.238480E-01 1.0000000
|
|
D 1
|
|
1 0.850500E+02 1.0000000
|
|
D 1
|
|
1 0.189000E+01 1.0000000
|
|
D 1
|
|
1 0.430000E+00 1.0000000
|
|
D 1
|
|
1 0.715430E-01 1.0000000
|
|
F 1
|
|
1 0.270000E+02 1.0000000
|
|
F 1
|
|
1 0.600000E+00 1.0000000
|
|
F 1
|
|
1 0.953900E-01 1.0000000
|
|
|
|
SULFUR
|
|
S 8
|
|
1 0.537596E+08 0.669600E-06
|
|
2 0.215038E+07 0.300363E-04
|
|
3 0.172031E+06 0.535604E-03
|
|
4 0.257828E+05 0.432032E-02
|
|
5 0.586816E+04 0.224345E-01
|
|
6 0.166173E+04 0.881910E-01
|
|
7 0.541749E+03 0.274367E+00
|
|
8 0.195015E+03 0.500000E+00
|
|
S 8
|
|
1 0.215038E+07 0.241000E-07
|
|
2 0.172031E+06 -0.378900E-06
|
|
3 0.257828E+05 0.105114E-04
|
|
4 0.586816E+04 0.488852E-04
|
|
5 0.166173E+04 0.157237E-02
|
|
6 0.541749E+03 0.126239E-01
|
|
7 0.195015E+03 0.107458E+00
|
|
8 0.753959E+02 0.500000E+00
|
|
S 1
|
|
1 0.304065E+02 1.0000000
|
|
S 1
|
|
1 0.121210E+02 1.0000000
|
|
S 1
|
|
1 0.477769E+01 1.0000000
|
|
S 1
|
|
1 0.189064E+01 1.0000000
|
|
S 1
|
|
1 0.446857E+00 1.0000000
|
|
S 1
|
|
1 0.156208E+00 1.0000000
|
|
S 1
|
|
1 0.510370E-01 1.0000000
|
|
P 6
|
|
1 0.629281E+04 0.776826E-04
|
|
2 0.968124E+03 0.155082E-02
|
|
3 0.229696E+03 0.133796E-01
|
|
4 0.738332E+02 0.674034E-01
|
|
5 0.273117E+02 0.227742E+00
|
|
6 0.110740E+02 0.500000E+00
|
|
P 1
|
|
1 0.463067E+01 1.0000000
|
|
P 1
|
|
1 0.192993E+01 1.0000000
|
|
P 1
|
|
1 0.687828E+00 1.0000000
|
|
P 1
|
|
1 0.256627E+00 1.0000000
|
|
P 1
|
|
1 0.872507E-01 1.0000000
|
|
P 1
|
|
1 0.277760E-01 1.0000000
|
|
D 1
|
|
1 0.945000E+02 1.0000000
|
|
D 1
|
|
1 0.210000E+01 1.0000000
|
|
D 1
|
|
1 0.480000E+00 1.0000000
|
|
D 1
|
|
1 0.833270E-01 1.0000000
|
|
F 1
|
|
1 0.297000E+02 1.0000000
|
|
F 1
|
|
1 0.660000E+00 1.0000000
|
|
F 1
|
|
1 0.111100E+00 1.0000000
|
|
|
|
CHLORINE
|
|
S 8
|
|
1 0.628606E+08 0.670500E-06
|
|
2 0.251442E+07 0.300458E-04
|
|
3 0.201154E+06 0.536482E-03
|
|
4 0.301463E+05 0.431973E-02
|
|
5 0.686097E+04 0.224976E-01
|
|
6 0.194281E+04 0.881739E-01
|
|
7 0.633417E+03 0.276296E+00
|
|
8 0.228102E+03 0.500000E+00
|
|
S 8
|
|
1 0.251442E+07 0.329000E-07
|
|
2 0.201154E+06 -0.417300E-06
|
|
3 0.301463E+05 0.124370E-04
|
|
4 0.686097E+04 0.407578E-04
|
|
5 0.194281E+04 0.161905E-02
|
|
6 0.633417E+03 0.122526E-01
|
|
7 0.228102E+03 0.107943E+00
|
|
8 0.882880E+02 0.500000E+00
|
|
S 1
|
|
1 0.357500E+02 1.0000000
|
|
S 1
|
|
1 0.145706E+02 1.0000000
|
|
S 1
|
|
1 0.565799E+01 1.0000000
|
|
S 1
|
|
1 0.225543E+01 1.0000000
|
|
S 1
|
|
1 0.549472E+00 1.0000000
|
|
S 1
|
|
1 0.191260E+00 1.0000000
|
|
S 1
|
|
1 0.622410E-01 1.0000000
|
|
P 6
|
|
1 0.734431E+04 0.755284E-04
|
|
2 0.112989E+04 0.150930E-02
|
|
3 0.268065E+03 0.130750E-01
|
|
4 0.862217E+02 0.662130E-01
|
|
5 0.319790E+02 0.225353E+00
|
|
6 0.130083E+02 0.500000E+00
|
|
P 1
|
|
1 0.547663E+01 1.0000000
|
|
P 1
|
|
1 0.230897E+01 1.0000000
|
|
P 1
|
|
1 0.846008E+00 1.0000000
|
|
P 1
|
|
1 0.316591E+00 1.0000000
|
|
P 1
|
|
1 0.107157E+00 1.0000000
|
|
P 1
|
|
1 0.339700E-01 1.0000000
|
|
D 1
|
|
1 0.103950E+03 1.0000000
|
|
D 1
|
|
1 0.231000E+01 1.0000000
|
|
D 1
|
|
1 0.520000E+00 1.0000000
|
|
D 1
|
|
1 0.101910E+00 1.0000000
|
|
F 1
|
|
1 0.324000E+02 1.0000000
|
|
F 1
|
|
1 0.720000E+00 1.0000000
|
|
F 1
|
|
1 0.135880E+00 1.0000000
|
|
|
|
ARGON
|
|
S 8
|
|
1 0.726592E+08 0.672100E-06
|
|
2 0.290637E+07 0.300575E-04
|
|
3 0.232509E+06 0.537184E-03
|
|
4 0.348444E+05 0.431882E-02
|
|
5 0.793034E+04 0.225462E-01
|
|
6 0.224569E+04 0.881390E-01
|
|
7 0.732218E+03 0.277855E+00
|
|
8 0.263770E+03 0.500000E+00
|
|
S 8
|
|
1 0.290637E+07 0.437000E-07
|
|
2 0.232509E+06 -0.347200E-06
|
|
3 0.348444E+05 0.147648E-04
|
|
4 0.793034E+04 0.384854E-04
|
|
5 0.224569E+04 0.167112E-02
|
|
6 0.732218E+03 0.119979E-01
|
|
7 0.263770E+03 0.108355E+00
|
|
8 0.102195E+03 0.500000E+00
|
|
S 1
|
|
1 0.415255E+02 1.0000000
|
|
S 1
|
|
1 0.172018E+02 1.0000000
|
|
S 1
|
|
1 0.659673E+01 1.0000000
|
|
S 1
|
|
1 0.264773E+01 1.0000000
|
|
S 1
|
|
1 0.661927E+00 1.0000000
|
|
S 1
|
|
1 0.229008E+00 1.0000000
|
|
S 1
|
|
1 0.741100E-01 1.0000000
|
|
P 6
|
|
1 0.843481E+04 0.741291E-04
|
|
2 0.129766E+04 0.148237E-02
|
|
3 0.307863E+03 0.128805E-01
|
|
4 0.990961E+02 0.654456E-01
|
|
5 0.368369E+02 0.223926E+00
|
|
6 0.150266E+02 0.500000E+00
|
|
P 1
|
|
1 0.636619E+01 1.0000000
|
|
P 1
|
|
1 0.271095E+01 1.0000000
|
|
P 1
|
|
1 0.101824E+01 1.0000000
|
|
P 1
|
|
1 0.382742E+00 1.0000000
|
|
P 1
|
|
1 0.129456E+00 1.0000000
|
|
P 1
|
|
1 0.410100E-01 1.0000000
|
|
D 1
|
|
1 0.113400E+03 1.0000000
|
|
D 1
|
|
1 0.252000E+01 1.0000000
|
|
D 1
|
|
1 0.570000E+00 1.0000000
|
|
D 1
|
|
1 0.123000E+00 1.0000000
|
|
F 1
|
|
1 0.351000E+02 1.0000000
|
|
F 1
|
|
1 0.780000E+00 1.0000000
|
|
F 1
|
|
1 0.164000E+00 1.0000000
|
|
|
|
|