mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
497 lines
17 KiB
Plaintext
497 lines
17 KiB
Plaintext
HYDROGEN
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S 2
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1 0.434480E+01 0.906615E-01
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2 0.660491E+00 0.500000E+00
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S 1
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1 0.136687E+00 1.0000000
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S 1
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1 0.271740E-01 1.0000000
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HELIUM
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S 2
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1 0.132100E+02 0.102573E+00
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2 0.194344E+01 0.500000E+00
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S 1
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1 0.354434E+00 1.0000000
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S 1
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1 0.623700E-01 1.0000000
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LITHIUM
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S 3
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1 0.975848E+02 0.296280E-01
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2 0.147546E+02 0.190413E+00
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3 0.322332E+01 0.500000E+00
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S 3
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1 0.147546E+02 -0.641345E-02
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2 0.322332E+01 -0.986683E-01
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3 0.787889E+00 -0.500000E+00
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S 1
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1 0.510091E-01 1.0000000
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S 1
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1 0.122900E-01 1.0000000
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P 2
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1 0.214500E+01 0.175367E-01
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2 0.330000E+00 0.500000E+00
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P 1
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1 0.368700E-01 1.0000000
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BERYLLIUM
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S 3
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1 0.187544E+03 0.330690E-01
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2 0.283449E+02 0.219905E+00
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3 0.626138E+01 0.500000E+00
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S 3
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1 0.283449E+02 -0.192899E-02
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2 0.626138E+01 -0.153342E+00
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3 0.158372E+01 -0.500000E+00
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S 1
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1 0.108575E+00 1.0000000
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S 1
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1 0.258500E-01 1.0000000
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P 2
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1 0.279500E+01 0.387621E-01
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2 0.430000E+00 0.500000E+00
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P 1
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1 0.775500E-01 1.0000000
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BORON
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S 3
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1 0.303729E+03 0.360008E-01
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2 0.458945E+02 0.243709E+00
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3 0.102055E+02 0.500000E+00
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S 3
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1 0.458945E+02 -0.164072E-03
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2 0.102055E+02 -0.182434E+00
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3 0.263484E+01 -0.500000E+00
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S 1
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1 0.193796E+00 1.0000000
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S 1
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1 0.456000E-01 1.0000000
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P 3
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1 0.181374E+02 0.106434E-01
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2 0.279036E+01 0.104662E+00
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3 0.541947E+00 0.500000E+00
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P 1
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1 0.118759E+00 1.0000000
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P 1
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1 0.249400E-01 1.0000000
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CARBON
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S 3
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1 0.446509E+03 0.399403E-01
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2 0.674620E+02 0.276430E+00
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3 0.150674E+02 0.500000E+00
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S 3
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1 0.674620E+02 0.202839E-02
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2 0.150674E+02 -0.209826E+00
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3 0.393876E+01 -0.500000E+00
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S 1
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1 0.299915E+00 1.0000000
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S 1
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1 0.697480E-01 1.0000000
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P 3
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1 0.283900E+02 0.106039E-01
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2 0.436769E+01 0.110992E+00
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3 0.869817E+00 0.500000E+00
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P 1
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1 0.188934E+00 1.0000000
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P 1
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1 0.393610E-01 1.0000000
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NITROGEN
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S 3
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1 0.615850E+03 0.453562E-01
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2 0.930439E+02 0.321738E+00
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3 0.208479E+02 0.500000E+00
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S 3
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1 0.930439E+02 0.461754E-02
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2 0.208479E+02 -0.237770E+00
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3 0.549589E+01 -0.500000E+00
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S 1
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1 0.426240E+00 1.0000000
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S 1
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1 0.979860E-01 1.0000000
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P 3
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1 0.407418E+02 0.105493E-01
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2 0.626797E+01 0.115630E+00
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3 0.126901E+01 0.500000E+00
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P 1
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1 0.273903E+00 1.0000000
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P 1
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1 0.567090E-01 1.0000000
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OXYGEN
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S 3
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1 0.812125E+03 0.524568E-01
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2 0.122693E+03 0.381395E+00
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3 0.275608E+02 0.500000E+00
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S 3
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1 0.122693E+03 0.734305E-02
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2 0.275608E+02 -0.264795E+00
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3 0.731726E+01 -0.500000E+00
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S 1
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1 0.579240E+00 1.0000000
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S 1
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1 0.131650E+00 1.0000000
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P 3
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1 0.534157E+02 0.109414E-01
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2 0.821779E+01 0.122418E+00
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3 0.167544E+01 0.500000E+00
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P 1
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1 0.350672E+00 1.0000000
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P 1
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1 0.704160E-01 1.0000000
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FLUORINE
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S 3
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1 0.103509E+04 0.618260E-01
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2 0.156377E+03 0.460194E+00
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3 0.351961E+02 0.500000E+00
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S 3
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1 0.156377E+03 0.100462E-01
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2 0.351961E+02 -0.290560E+00
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3 0.939211E+01 -0.500000E+00
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S 1
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1 0.753418E+00 1.0000000
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S 1
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1 0.169310E+00 1.0000000
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P 3
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1 0.688964E+02 0.110430E-01
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2 0.105994E+02 0.126069E+00
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3 0.217334E+01 0.500000E+00
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P 1
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1 0.448707E+00 1.0000000
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P 1
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1 0.890290E-01 1.0000000
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NEON
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S 3
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1 0.128446E+04 0.657922E-01
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2 0.194051E+03 0.500000E+00
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3 0.437457E+02 0.443521E+00
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S 3
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1 0.194051E+03 0.125178E-01
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2 0.437457E+02 -0.314374E+00
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3 0.117195E+02 -0.500000E+00
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S 1
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1 0.947459E+00 1.0000000
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S 1
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1 0.210500E+00 1.0000000
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P 3
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1 0.867619E+02 0.110504E-01
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2 0.133480E+02 0.128472E+00
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3 0.275089E+01 0.500000E+00
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P 1
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1 0.564341E+00 1.0000000
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P 1
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1 0.111200E+00 1.0000000
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SODIUM
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S 5
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1 0.455347E+04 0.563471E-02
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2 0.685093E+03 0.420947E-01
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3 0.155731E+03 0.190101E+00
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4 0.433706E+02 0.500000E+00
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5 0.133395E+02 0.491311E+00
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S 5
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1 0.685093E+03 0.292439E-03
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2 0.155731E+03 0.343942E-02
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3 0.433706E+02 0.412259E-01
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4 0.133395E+02 0.109845E+00
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5 0.231060E+01 -0.500000E+00
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S 5
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1 0.155731E+03 -0.425359E-04
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2 0.433706E+02 -0.996727E-04
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3 0.133395E+02 0.192127E-02
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4 0.231060E+01 -0.718878E-01
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5 0.706688E+00 -0.500000E+00
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S 1
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1 0.459422E-01 1.0000000
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S 1
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1 0.114100E-01 1.0000000
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P 5
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1 0.245653E+03 0.276204E-02
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2 0.377928E+02 0.426656E-01
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3 0.841339E+01 0.227581E+00
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4 0.232105E+01 0.500000E+00
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5 0.606579E+00 0.389920E+00
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P 1
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1 0.950000E-01 1.0000000
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P 1
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1 0.316700E-01 1.0000000
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MAGNESIUM
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S 5
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1 0.552080E+04 0.550754E-02
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2 0.830563E+03 0.411955E-01
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3 0.188813E+03 0.186793E+00
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4 0.526377E+02 0.496595E+00
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5 0.162329E+02 0.500000E+00
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S 5
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1 0.830563E+03 0.423552E-03
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2 0.188813E+03 0.409799E-02
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3 0.526377E+02 0.531037E-01
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4 0.162329E+02 0.134466E+00
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5 0.292750E+01 -0.500000E+00
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S 5
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1 0.188813E+03 0.499220E-03
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2 0.526377E+02 0.425265E-02
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3 0.162329E+02 0.200485E-01
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4 0.292750E+01 -0.170801E+00
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5 0.947865E+00 -0.500000E+00
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S 1
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1 0.763610E-01 1.0000000
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S 1
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1 0.198900E-01 1.0000000
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P 5
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1 0.321446E+03 0.249849E-02
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2 0.494532E+02 0.398794E-01
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3 0.111157E+02 0.217888E+00
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4 0.312725E+01 0.500000E+00
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5 0.859401E+00 0.384796E+00
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P 1
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1 0.160000E+00 1.0000000
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P 1
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1 0.533300E-01 1.0000000
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ALUMINUM
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S 5
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1 0.658711E+04 0.530939E-02
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2 0.990919E+03 0.397560E-01
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3 0.225287E+03 0.180899E+00
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4 0.628659E+02 0.485575E+00
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5 0.194320E+02 0.500000E+00
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S 5
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1 0.990919E+03 0.519023E-03
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2 0.225287E+03 0.470398E-02
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3 0.628659E+02 0.629492E-01
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4 0.194320E+02 0.157931E+00
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5 0.362074E+01 -0.500000E+00
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S 5
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1 0.225287E+03 0.652676E-03
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2 0.628659E+02 0.553812E-02
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3 0.194320E+02 0.260907E-01
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4 0.362074E+01 -0.197344E+00
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5 0.122881E+01 -0.500000E+00
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S 1
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1 0.120680E+00 1.0000000
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S 1
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1 0.289800E-01 1.0000000
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P 5
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1 0.470372E+03 -0.197155E-02
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2 0.723649E+02 -0.334349E-01
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3 0.165426E+02 -0.193303E+00
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4 0.482391E+01 -0.500000E+00
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5 0.143358E+01 -0.486505E+00
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P 4
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1 0.165426E+02 -0.146469E-02
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2 0.482391E+01 -0.860812E-02
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3 0.143358E+01 -0.131222E-02
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4 0.276885E+00 0.500000E+00
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P 1
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1 0.698563E-01 1.0000000
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P 1
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1 0.167800E-01 1.0000000
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SILICON
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S 5
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1 0.774301E+04 0.513973E-02
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2 0.116473E+04 0.385303E-01
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3 0.264821E+03 0.175809E+00
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4 0.739675E+02 0.476180E+00
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5 0.229125E+02 0.500000E+00
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S 5
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1 0.116473E+04 -0.656855E-03
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2 0.264821E+03 -0.545591E-02
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3 0.739675E+02 -0.760933E-01
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4 0.229125E+02 -0.186348E+00
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5 0.437414E+01 0.500000E+00
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S 5
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1 0.264821E+03 0.807665E-03
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2 0.739675E+02 0.684871E-02
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3 0.229125E+02 0.322462E-01
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4 0.437414E+01 -0.224169E+00
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5 0.153907E+01 -0.500000E+00
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S 1
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1 0.167749E+00 1.0000000
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S 1
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1 0.427300E-01 1.0000000
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P 5
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1 0.624520E+03 -0.158943E-02
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2 0.960800E+02 -0.278384E-01
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3 0.221500E+02 -0.167156E+00
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4 0.656300E+01 -0.462504E+00
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5 0.202500E+01 -0.500000E+00
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P 5
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1 0.960800E+02 0.935598E-04
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2 0.221500E+02 -0.199253E-02
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3 0.656300E+01 -0.103418E-01
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4 0.202500E+01 -0.137292E-01
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5 0.477800E+00 0.500000E+00
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P 1
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1 0.128240E+00 1.0000000
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P 1
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1 0.326660E-01 1.0000000
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PHOSPHORUS
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S 5
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1 0.899080E+04 0.498263E-02
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2 0.135236E+04 0.374008E-01
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3 0.307498E+03 0.171072E+00
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4 0.859408E+02 0.467914E+00
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5 0.266714E+02 0.500000E+00
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S 5
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1 0.135236E+04 -0.859457E-03
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2 0.307498E+03 -0.645999E-02
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3 0.859408E+02 -0.945712E-01
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4 0.266714E+02 -0.223733E+00
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5 0.518810E+01 0.500000E+00
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S 5
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1 0.307498E+03 0.959107E-03
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2 0.859408E+02 0.814407E-02
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3 0.266714E+02 0.383039E-01
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4 0.518810E+01 -0.249872E+00
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5 0.187780E+01 -0.500000E+00
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S 1
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1 0.220100E+00 1.0000000
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S 1
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1 0.560690E-01 1.0000000
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P 5
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1 0.725670E+03 -0.165519E-02
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2 0.111642E+03 -0.290376E-01
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3 0.257839E+02 -0.175620E+00
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4 0.767250E+01 -0.482659E+00
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5 0.239958E+01 -0.500000E+00
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P 5
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1 0.111642E+03 -0.483849E-04
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2 0.257839E+02 0.179644E-02
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3 0.767250E+01 0.106457E-01
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4 0.239958E+01 0.465612E-02
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5 0.549434E+00 -0.500000E+00
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P 1
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1 0.147479E+00 1.0000000
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P 1
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1 0.375690E-01 1.0000000
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SULFUR
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S 5
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1 0.103298E+05 0.483130E-02
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2 0.155372E+04 0.363190E-01
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3 0.353302E+03 0.166458E+00
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4 0.988050E+02 0.460074E+00
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5 0.307160E+02 0.500000E+00
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S 5
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1 0.155372E+04 -0.111528E-02
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2 0.353302E+03 -0.770629E-02
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3 0.988050E+02 -0.117729E+00
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4 0.307160E+02 -0.270034E+00
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5 0.606325E+01 0.500000E+00
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S 5
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1 0.353302E+03 -0.106153E-02
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2 0.988050E+02 -0.904527E-02
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3 0.307160E+02 -0.426944E-01
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4 0.606325E+01 0.268482E+00
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5 0.224749E+01 0.500000E+00
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S 1
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1 0.278535E+00 1.0000000
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S 1
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1 0.707490E-01 1.0000000
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P 5
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1 0.843459E+03 0.167470E-02
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2 0.129763E+03 0.294832E-01
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3 0.300246E+02 0.180107E+00
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4 0.897333E+01 0.495226E+00
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5 0.284402E+01 0.500000E+00
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P 5
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1 0.129763E+03 -0.660326E-04
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2 0.300246E+02 -0.171033E-02
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3 0.897333E+01 -0.139846E-01
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4 0.284402E+01 0.634962E-02
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5 0.633607E+00 0.500000E+00
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P 1
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1 0.169552E+00 1.0000000
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P 1
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1 0.430670E-01 1.0000000
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CHLORINE
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S 5
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1 0.117590E+05 0.466299E-02
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2 0.176863E+04 0.351294E-01
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3 0.402188E+03 0.161274E+00
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4 0.112540E+03 0.451912E+00
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5 0.350390E+02 0.500000E+00
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S 5
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1 0.176863E+04 -0.154148E-02
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2 0.402188E+03 -0.965238E-02
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3 0.112540E+03 -0.155126E+00
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4 0.350390E+02 -0.341780E+00
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5 0.699558E+01 0.500000E+00
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S 5
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1 0.402188E+03 -0.116501E-02
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2 0.112540E+03 -0.995777E-02
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3 0.350390E+02 -0.470881E-01
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4 0.699558E+01 0.287599E+00
|
|
5 0.264547E+01 0.500000E+00
|
|
S 1
|
|
1 0.341568E+00 1.0000000
|
|
S 1
|
|
1 0.865770E-01 1.0000000
|
|
P 5
|
|
1 0.979321E+03 0.165135E-02
|
|
2 0.150665E+03 0.292007E-01
|
|
3 0.349330E+02 0.180449E+00
|
|
4 0.104915E+02 0.498570E+00
|
|
5 0.337258E+01 0.500000E+00
|
|
P 5
|
|
1 0.150665E+03 -0.115439E-03
|
|
2 0.349330E+02 -0.174772E-02
|
|
3 0.104915E+02 -0.160401E-01
|
|
4 0.337258E+01 0.109079E-01
|
|
5 0.759889E+00 0.500000E+00
|
|
P 1
|
|
1 0.202894E+00 1.0000000
|
|
P 1
|
|
1 0.514270E-01 1.0000000
|
|
|
|
ARGON
|
|
S 5
|
|
1 0.132772E+05 0.443033E-02
|
|
2 0.199692E+04 0.335066E-01
|
|
3 0.454119E+03 0.154023E+00
|
|
4 0.127136E+03 0.441602E+00
|
|
5 0.396371E+02 0.500000E+00
|
|
S 5
|
|
1 0.199692E+04 -0.239589E-02
|
|
2 0.454119E+03 -0.134112E-01
|
|
3 0.127136E+03 -0.228752E+00
|
|
4 0.396371E+02 -0.479355E+00
|
|
5 0.798167E+01 0.500000E+00
|
|
S 5
|
|
1 0.454119E+03 -0.126940E-02
|
|
2 0.127136E+03 -0.108806E-01
|
|
3 0.396371E+02 -0.514857E-01
|
|
4 0.798167E+01 0.307614E+00
|
|
5 0.307062E+01 0.500000E+00
|
|
S 1
|
|
1 0.409083E+00 1.0000000
|
|
S 1
|
|
1 0.103900E+00 1.0000000
|
|
P 5
|
|
1 0.112602E+04 0.162650E-02
|
|
2 0.173234E+03 0.288626E-01
|
|
3 0.402385E+02 0.180255E+00
|
|
4 0.121389E+02 0.500000E+00
|
|
5 0.395271E+01 0.499625E+00
|
|
P 5
|
|
1 0.173234E+03 -0.145937E-03
|
|
2 0.402385E+02 -0.180960E-02
|
|
3 0.121389E+02 -0.176098E-01
|
|
4 0.395271E+01 0.136627E-01
|
|
5 0.906259E+00 0.500000E+00
|
|
P 1
|
|
1 0.242517E+00 1.0000000
|
|
P 1
|
|
1 0.616000E-01 1.0000000
|
|
|
|
|