mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 19:32:20 +01:00
564 lines
18 KiB
Plaintext
564 lines
18 KiB
Plaintext
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HYDROGEN
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S 3
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1 0.382870E+04 0.636372E-03
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2 0.153148E+03 0.286776E-01
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3 0.122519E+02 0.500000E+00
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S 1
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1 0.186872E+01 1.0000000
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S 1
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1 0.418210E+00 1.0000000
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S 1
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1 0.106100E+00 1.0000000
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S 1
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1 0.256280E-01 1.0000000
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P 1
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1 0.900000E+01 1.0000000
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P 1
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1 0.100000E+01 1.0000000
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P 1
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1 0.768840E-01 1.0000000
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HELIUM
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S 3
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1 0.115204E+05 0.647493E-03
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2 0.460816E+03 0.291647E-01
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3 0.368653E+02 0.500000E+00
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S 1
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1 0.558019E+01 1.0000000
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S 1
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1 0.119170E+01 1.0000000
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S 1
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1 0.268924E+00 1.0000000
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S 1
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1 0.580700E-01 1.0000000
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P 1
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1 0.130500E+02 1.0000000
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P 1
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1 0.145000E+01 1.0000000
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P 1
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1 0.174200E+00 1.0000000
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BORON
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S 5
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1 0.263742E+06 0.187949E-04
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2 0.105497E+05 0.846007E-03
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3 0.843975E+03 0.148562E-01
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4 0.127077E+03 0.115535E+00
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5 0.288624E+02 0.500000E+00
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S 1
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1 0.792974E+01 1.0000000
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S 1
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1 0.236371E+01 1.0000000
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S 1
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1 0.346703E+00 1.0000000
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S 1
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1 0.105954E+00 1.0000000
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S 1
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1 0.305200E-01 1.0000000
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P 2
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1 0.377831E+02 0.352317E-01
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2 0.581278E+01 0.500000E+00
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P 1
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1 0.120024E+01 1.0000000
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P 1
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1 0.326860E+00 1.0000000
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P 1
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1 0.862643E-01 1.0000000
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P 1
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1 0.216300E-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 0.700000E+00 1.0000000
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D 1
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1 0.648800E-01 1.0000000
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CARBON
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S 5
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1 0.391451E+06 0.185702E-04
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2 0.156580E+05 0.835713E-03
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3 0.125264E+04 0.146839E-01
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4 0.188566E+03 0.114401E+00
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5 0.428391E+02 0.500000E+00
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S 1
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1 0.118181E+02 1.0000000
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S 1
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1 0.355674E+01 1.0000000
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S 1
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1 0.542575E+00 1.0000000
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S 1
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1 0.160585E+00 1.0000000
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S 1
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1 0.448560E-01 1.0000000
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P 2
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1 0.594271E+02 0.340633E-01
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2 0.914263E+01 0.500000E+00
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P 1
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1 0.192985E+01 1.0000000
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P 1
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1 0.525223E+00 1.0000000
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P 1
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1 0.136083E+00 1.0000000
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P 1
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1 0.335180E-01 1.0000000
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D 1
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1 0.160000E+02 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 0.100550E+00 1.0000000
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NITROGEN
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S 5
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1 0.544422E+06 0.184176E-04
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2 0.217769E+05 0.828733E-03
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3 0.174215E+04 0.145669E-01
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4 0.262213E+03 0.113630E+00
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5 0.595848E+02 0.500000E+00
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S 1
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1 0.164888E+02 1.0000000
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S 1
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1 0.499450E+01 1.0000000
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S 1
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1 0.786729E+00 1.0000000
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S 1
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1 0.228369E+00 1.0000000
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S 1
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1 0.627390E-01 1.0000000
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P 2
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1 0.853554E+02 0.334288E-01
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2 0.131316E+02 0.500000E+00
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P 1
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1 0.281081E+01 1.0000000
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P 1
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1 0.763512E+00 1.0000000
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P 1
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1 0.195601E+00 1.0000000
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P 1
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1 0.477070E-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 0.900000E+00 1.0000000
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D 1
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1 0.143120E+00 1.0000000
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OXYGEN
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S 5
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1 0.720859E+06 0.183098E-04
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2 0.288343E+05 0.823786E-03
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3 0.230675E+04 0.144842E-01
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4 0.347150E+03 0.113075E+00
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5 0.788896E+02 0.500000E+00
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S 1
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1 0.218763E+02 1.0000000
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S 1
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1 0.666456E+01 1.0000000
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S 1
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1 0.106692E+01 1.0000000
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S 1
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1 0.307004E+00 1.0000000
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S 1
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1 0.834250E-01 1.0000000
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P 2
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1 0.110642E+03 0.332619E-01
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2 0.170219E+02 0.500000E+00
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P 1
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1 0.368382E+01 1.0000000
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P 1
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1 0.992342E+00 1.0000000
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P 1
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1 0.244868E+00 1.0000000
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P 1
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1 0.576160E-01 1.0000000
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D 1
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1 0.200000E+02 1.0000000
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D 1
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1 0.100000E+01 1.0000000
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D 1
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1 0.172850E+00 1.0000000
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FLUORINE
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S 5
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1 0.923325E+06 0.182243E-04
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2 0.369330E+05 0.819871E-03
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3 0.295464E+04 0.144185E-01
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4 0.444615E+03 0.112638E+00
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5 0.101047E+03 0.500000E+00
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S 1
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1 0.280679E+02 1.0000000
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S 1
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1 0.858366E+01 1.0000000
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S 1
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1 0.139861E+01 1.0000000
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S 1
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1 0.399692E+00 1.0000000
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S 1
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1 0.108020E+00 1.0000000
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P 2
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1 0.142242E+03 0.329912E-01
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2 0.218834E+02 0.500000E+00
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P 1
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1 0.477691E+01 1.0000000
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P 1
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1 0.128233E+01 1.0000000
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P 1
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1 0.311272E+00 1.0000000
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P 1
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1 0.720540E-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 0.110000E+01 1.0000000
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D 1
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1 0.216160E+00 1.0000000
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NEON
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S 5
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1 0.115003E+07 0.181621E-04
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2 0.460012E+05 0.817008E-03
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3 0.368010E+04 0.143707E-01
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4 0.553749E+03 0.112318E+00
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5 0.125865E+03 0.500000E+00
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S 1
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1 0.350132E+02 1.0000000
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S 1
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1 0.107389E+02 1.0000000
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S 1
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1 0.176925E+01 1.0000000
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S 1
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1 0.501491E+00 1.0000000
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S 1
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1 0.134500E+00 1.0000000
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P 2
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1 0.178762E+03 0.327369E-01
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2 0.275018E+02 0.500000E+00
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P 1
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1 0.603973E+01 1.0000000
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P 1
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1 0.161900E+01 1.0000000
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P 1
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1 0.389699E+00 1.0000000
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P 1
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1 0.895000E-01 1.0000000
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D 1
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1 0.240000E+02 1.0000000
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D 1
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1 0.120000E+01 1.0000000
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D 1
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1 0.268500E+00 1.0000000
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ALUMINUM
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S 8
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1 0.108444E+08 0.166070E-05
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2 0.433777E+06 0.741237E-04
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3 0.347021E+05 0.132879E-02
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4 0.520595E+04 0.105372E-01
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5 0.118524E+04 0.543428E-01
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6 0.335698E+03 0.192734E+00
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7 0.109232E+03 0.500000E+00
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8 0.391198E+02 0.385104E+00
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S 8
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1 0.433777E+06 0.391800E-06
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2 0.347021E+05 -0.411890E-05
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3 0.520595E+04 0.130673E-03
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4 0.118524E+04 0.125671E-03
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5 0.335698E+03 0.123873E-01
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6 0.109232E+03 0.625933E-01
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7 0.391198E+02 0.447448E+00
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8 0.147087E+02 0.500000E+00
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S 1
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1 0.348959E+01 1.0000000
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S 1
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1 0.119362E+01 1.0000000
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S 1
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1 0.195848E+00 1.0000000
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S 1
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1 0.714389E-01 1.0000000
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S 1
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1 0.242900E-01 1.0000000
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P 5
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1 0.165334E+04 0.328330E-03
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2 0.254359E+03 0.629119E-02
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3 0.595137E+02 0.502586E-01
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4 0.187084E+02 0.205004E+00
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5 0.673615E+01 0.500000E+00
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P 1
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1 0.250453E+01 1.0000000
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P 1
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1 0.908205E+00 1.0000000
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P 1
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1 0.209090E+00 1.0000000
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P 1
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1 0.569900E-01 1.0000000
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P 1
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1 0.147300E-01 1.0000000
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D 1
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1 0.720000E+02 1.0000000
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D 1
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1 0.400000E+00 1.0000000
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D 1
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1 0.441900E-01 1.0000000
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SILICON
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S 8
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1 0.128947E+08 0.163310E-05
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2 0.515787E+06 0.729350E-04
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3 0.412629E+05 0.130625E-02
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4 0.618962E+04 0.103794E-01
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5 0.140869E+04 0.535104E-01
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6 0.398772E+03 0.191388E+00
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7 0.129686E+03 0.500000E+00
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8 0.464249E+02 0.414751E+00
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S 8
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1 0.515787E+06 0.340300E-06
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2 0.412629E+05 -0.359410E-05
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3 0.618962E+04 0.114999E-03
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4 0.140869E+04 0.138415E-03
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5 0.398772E+03 0.112445E-01
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6 0.129686E+03 0.590288E-01
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7 0.464249E+02 0.418586E+00
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8 0.174546E+02 0.500000E+00
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S 1
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1 0.422221E+01 1.0000000
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S 1
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1 0.149332E+01 1.0000000
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S 1
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1 0.271735E+00 1.0000000
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S 1
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1 0.985023E-01 1.0000000
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S 1
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1 0.332930E-01 1.0000000
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P 5
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1 0.201973E+04 0.314607E-03
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2 0.310728E+03 0.605292E-02
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3 0.728229E+02 0.487381E-01
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4 0.229850E+02 0.201379E+00
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5 0.832134E+01 0.500000E+00
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P 1
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1 0.313533E+01 1.0000000
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P 1
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1 0.116925E+01 1.0000000
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P 1
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1 0.292809E+00 1.0000000
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P 1
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1 0.827039E-01 1.0000000
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P 1
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1 0.221110E-01 1.0000000
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D 1
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1 0.810000E+02 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 0.663320E-01 1.0000000
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PHOSPHORUS
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S 8
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1 0.150228E+08 0.162100E-05
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2 0.600913E+06 0.724344E-04
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3 0.480730E+05 0.129638E-02
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4 0.721140E+04 0.103128E-01
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|
|
5 0.164172E+04 0.530876E-01
|
||
|
|
6 0.464916E+03 0.190786E+00
|
||
|
|
7 0.151278E+03 0.500000E+00
|
||
|
|
8 0.541891E+02 0.435174E+00
|
||
|
|
S 8
|
||
|
|
1 0.600913E+06 -0.302000E-06
|
||
|
|
2 0.480730E+05 0.327640E-05
|
||
|
|
3 0.721140E+04 -0.104052E-03
|
||
|
|
4 0.164172E+04 -0.150384E-03
|
||
|
|
5 0.464916E+03 -0.105024E-01
|
||
|
|
6 0.151278E+03 -0.568762E-01
|
||
|
|
7 0.541891E+02 -0.399364E+00
|
||
|
|
8 0.203971E+02 -0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.502411E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.182458E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.358715E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.128871E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.431940E-01 1.0000000
|
||
|
|
P 5
|
||
|
|
1 0.238057E+04 0.308180E-03
|
||
|
|
2 0.366241E+03 0.593960E-02
|
||
|
|
3 0.859311E+02 0.480693E-01
|
||
|
|
4 0.271723E+02 0.200187E+00
|
||
|
|
5 0.986848E+01 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.375331E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.143023E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.386531E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.111456E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.303860E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.900000E+02 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.500000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.911570E-01 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 8
|
||
|
|
1 0.173468E+08 0.160760E-05
|
||
|
|
2 0.693872E+06 0.718570E-04
|
||
|
|
3 0.555097E+05 0.128542E-02
|
||
|
|
4 0.832671E+04 0.102357E-01
|
||
|
|
5 0.189556E+04 0.526665E-01
|
||
|
|
6 0.536770E+03 0.190075E+00
|
||
|
|
7 0.174667E+03 0.500000E+00
|
||
|
|
8 0.625780E+02 0.450840E+00
|
||
|
|
S 8
|
||
|
|
1 0.693872E+06 0.278500E-06
|
||
|
|
2 0.555097E+05 -0.297600E-05
|
||
|
|
3 0.832671E+04 0.965843E-04
|
||
|
|
4 0.189556E+04 0.158858E-03
|
||
|
|
5 0.536770E+03 0.994236E-02
|
||
|
|
6 0.174667E+03 0.551146E-01
|
||
|
|
7 0.625780E+02 0.384906E+00
|
||
|
|
8 0.235734E+02 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.589085E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.218520E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.452816E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.162020E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.541000E-01 1.0000000
|
||
|
|
P 5
|
||
|
|
1 0.257040E+04 0.323361E-03
|
||
|
|
2 0.395447E+03 0.620441E-02
|
||
|
|
3 0.928338E+02 0.500157E-01
|
||
|
|
4 0.292662E+02 0.206549E+00
|
||
|
|
5 0.105954E+02 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.402722E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.154838E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.461340E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.131315E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.353640E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.990000E+02 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.550000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.106090E+00 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 8
|
||
|
|
1 0.198357E+08 0.159640E-05
|
||
|
|
2 0.793429E+06 0.713723E-04
|
||
|
|
3 0.634743E+05 0.127623E-02
|
||
|
|
4 0.952127E+04 0.101708E-01
|
||
|
|
5 0.216744E+04 0.523124E-01
|
||
|
|
6 0.613738E+03 0.189460E+00
|
||
|
|
7 0.199718E+03 0.500000E+00
|
||
|
|
8 0.715637E+02 0.463672E+00
|
||
|
|
S 8
|
||
|
|
1 0.793429E+06 0.261300E-06
|
||
|
|
2 0.634743E+05 -0.270870E-05
|
||
|
|
3 0.952127E+04 0.908582E-04
|
||
|
|
4 0.216744E+04 0.166531E-03
|
||
|
|
5 0.613738E+03 0.949758E-02
|
||
|
|
6 0.199718E+03 0.536988E-01
|
||
|
|
7 0.715637E+02 0.373343E+00
|
||
|
|
8 0.269793E+02 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.682604E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.257668E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.557522E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.198250E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.658160E-01 1.0000000
|
||
|
|
P 5
|
||
|
|
1 0.268530E+04 0.347916E-03
|
||
|
|
2 0.413123E+03 0.663706E-02
|
||
|
|
3 0.970540E+02 0.530000E-01
|
||
|
|
4 0.304820E+02 0.215644E+00
|
||
|
|
5 0.109615E+02 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.412757E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.153377E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.514394E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.150255E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.414670E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.108000E+03 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.600000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.124400E+00 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 8
|
||
|
|
1 0.224863E+08 0.158800E-05
|
||
|
|
2 0.899453E+06 0.709664E-04
|
||
|
|
3 0.719562E+05 0.126854E-02
|
||
|
|
4 0.107935E+05 0.101160E-01
|
||
|
|
5 0.245703E+04 0.520146E-01
|
||
|
|
6 0.695721E+03 0.188930E+00
|
||
|
|
7 0.226402E+03 0.500000E+00
|
||
|
|
8 0.811377E+02 0.474166E+00
|
||
|
|
S 8
|
||
|
|
1 0.899453E+06 0.265700E-06
|
||
|
|
2 0.719562E+05 -0.216610E-05
|
||
|
|
3 0.107935E+05 0.889159E-04
|
||
|
|
4 0.245703E+04 0.185939E-03
|
||
|
|
5 0.695721E+03 0.918902E-02
|
||
|
|
6 0.226402E+03 0.526762E-01
|
||
|
|
7 0.811377E+02 0.364169E+00
|
||
|
|
8 0.306123E+02 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.782906E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.299872E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.672415E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.237193E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.781500E-01 1.0000000
|
||
|
|
P 5
|
||
|
|
1 0.290078E+04 0.361861E-03
|
||
|
|
2 0.446274E+03 0.688842E-02
|
||
|
|
3 0.104937E+03 0.547081E-01
|
||
|
|
4 0.329315E+02 0.220925E+00
|
||
|
|
5 0.118087E+02 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.443044E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.157514E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.564124E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.170147E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.483900E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.117000E+03 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.650000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.145200E+00 1.0000000
|
||
|
|
|
||
|
|
|