mirror of
https://github.com/pfloos/quack
synced 2024-11-05 13:43:51 +01:00
714 lines
25 KiB
Plaintext
714 lines
25 KiB
Plaintext
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HYDROGEN
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S 3
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1 0.122519E+02 0.229832E-01
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2 0.186872E+01 0.156851E+00
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3 0.418210E+00 0.500000E+00
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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 2
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1 0.900000E+01 0.203780E-01
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2 0.100000E+01 0.500000E+00
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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 0.368653E+02 0.275601E-01
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2 0.558019E+01 0.178608E+00
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3 0.119170E+01 0.500000E+00
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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 2
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1 0.130500E+02 0.276820E-01
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2 0.145000E+01 0.500000E+00
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P 1
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1 0.174200E+00 1.0000000
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LITHIUM
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S 5
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1 0.266428E+03 0.699395E-02
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2 0.401604E+02 0.508086E-01
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3 0.910819E+01 0.217698E+00
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4 0.245430E+01 0.500000E+00
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5 0.696259E+00 0.416150E+00
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S 5
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1 0.401604E+02 0.145659E-03
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2 0.910819E+01 -0.295841E-02
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3 0.245430E+01 -0.128244E-01
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4 0.696259E+00 -0.893532E-01
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5 0.837261E-01 0.500000E+00
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S 1
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1 0.308266E-01 1.0000000
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S 1
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1 0.105700E-01 1.0000000
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P 2
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1 0.105300E+02 0.354333E-01
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2 0.162000E+01 0.500000E+00
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P 1
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1 0.320000E+00 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 0.317100E-01 1.0000000
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BERYLLIUM
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S 5
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1 0.514895E+03 0.639786E-02
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2 0.775583E+02 0.471101E-01
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3 0.176095E+02 0.203930E+00
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4 0.480798E+01 0.500000E+00
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5 0.140850E+01 0.429470E+00
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S 5
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1 0.775583E+02 0.685100E-05
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2 0.176095E+02 -0.288354E-02
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3 0.480798E+01 -0.198587E-01
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4 0.140850E+01 -0.865217E-01
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5 0.190689E+00 0.500000E+00
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S 1
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1 0.611249E-01 1.0000000
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S 1
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1 0.184100E-01 1.0000000
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P 2
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1 0.222300E+02 0.348402E-01
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2 0.342000E+01 0.500000E+00
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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 0.190000E+00 1.0000000
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P 1
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1 0.552300E-01 1.0000000
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BORON
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S 5
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1 0.843975E+03 0.610128E-02
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2 0.127077E+03 0.453205E-01
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3 0.288624E+02 0.197514E+00
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4 0.792974E+01 0.500000E+00
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5 0.236371E+01 0.439898E+00
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S 5
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1 0.127077E+03 -0.486480E-05
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2 0.288624E+02 -0.299592E-02
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3 0.792974E+01 -0.223632E-01
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4 0.236371E+01 -0.880398E-01
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5 0.346703E+00 0.500000E+00
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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 3
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1 0.377831E+02 0.733984E-02
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2 0.581278E+01 0.967415E-01
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3 0.120024E+01 0.500000E+00
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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 0.700000E+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 0.125264E+04 0.594783E-02
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2 0.188566E+03 0.443418E-01
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3 0.428391E+02 0.194685E+00
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4 0.118181E+02 0.500000E+00
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5 0.355674E+01 0.450228E+00
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S 5
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1 0.188566E+03 -0.448491E-04
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2 0.428391E+02 -0.296904E-02
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3 0.118181E+02 -0.247826E-01
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4 0.355674E+01 -0.875213E-01
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5 0.542575E+00 0.500000E+00
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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 3
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1 0.594271E+02 0.689183E-02
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2 0.914263E+01 0.953666E-01
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3 0.192985E+01 0.500000E+00
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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 0.800000E+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 0.174215E+04 0.585701E-02
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2 0.262213E+03 0.437185E-01
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3 0.595848E+02 0.193329E+00
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4 0.164888E+02 0.500000E+00
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5 0.499450E+01 0.460011E+00
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S 5
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1 0.262213E+03 -0.942559E-04
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2 0.595848E+02 -0.293616E-02
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3 0.164888E+02 -0.273104E-01
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4 0.499450E+01 -0.880436E-01
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5 0.786729E+00 0.500000E+00
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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 3
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1 0.853554E+02 0.662183E-02
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2 0.131316E+02 0.939171E-01
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3 0.281081E+01 0.500000E+00
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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 0.900000E+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 0.230675E+04 0.580678E-02
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2 0.347150E+03 0.433462E-01
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3 0.788896E+02 0.192889E+00
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4 0.218763E+02 0.500000E+00
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5 0.666456E+01 0.466047E+00
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S 5
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1 0.347150E+03 -0.155510E-03
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2 0.788896E+02 -0.279644E-02
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3 0.218763E+02 -0.292957E-01
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4 0.666456E+01 -0.856418E-01
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5 0.106692E+01 0.500000E+00
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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 3
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1 0.110642E+03 0.666858E-02
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2 0.170219E+02 0.957249E-01
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3 0.368382E+01 0.500000E+00
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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 0.100000E+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 0.295464E+04 0.576473E-02
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2 0.444615E+03 0.430254E-01
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3 0.101047E+03 0.192490E+00
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4 0.280679E+02 0.500000E+00
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5 0.858366E+01 0.472183E+00
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S 5
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1 0.444615E+03 -0.206844E-03
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2 0.101047E+03 -0.270703E-02
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3 0.280679E+02 -0.311578E-01
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4 0.858366E+01 -0.850442E-01
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5 0.139861E+01 0.500000E+00
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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 3
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1 0.142242E+03 0.662096E-02
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2 0.218834E+02 0.963064E-01
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3 0.477691E+01 0.500000E+00
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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 0.110000E+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 0.368010E+04 0.573658E-02
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2 0.553749E+03 0.428055E-01
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3 0.125865E+03 0.192293E+00
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4 0.350132E+02 0.500000E+00
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5 0.107389E+02 0.477031E+00
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S 5
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1 0.553749E+03 -0.249462E-03
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2 0.125865E+03 -0.262687E-02
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3 0.350132E+02 -0.326685E-01
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4 0.107389E+02 -0.841644E-01
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5 0.176925E+01 0.500000E+00
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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 3
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1 0.178762E+03 0.655124E-02
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2 0.275018E+02 0.963990E-01
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3 0.603973E+01 0.500000E+00
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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 0.120000E+01 1.0000000
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D 1
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1 0.268500E+00 1.0000000
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SODIUM
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S 8
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1 0.232073E+05 0.773067E-03
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2 0.348157E+04 0.593743E-02
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3 0.792719E+03 0.305442E-01
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4 0.224591E+03 0.114915E+00
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5 0.730882E+02 0.318473E+00
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6 0.261900E+02 0.500000E+00
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7 0.986609E+01 0.309283E+00
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8 0.221551E+01 0.232380E-01
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S 8
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1 0.348157E+04 0.294177E-04
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2 0.792719E+03 0.195444E-04
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3 0.224591E+03 0.199739E-02
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4 0.730882E+02 0.823042E-02
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5 0.261900E+02 0.575409E-01
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6 0.986609E+01 0.545334E-01
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7 0.221551E+01 -0.487102E+00
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8 0.685899E+00 -0.500000E+00
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S 8
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1 0.792719E+03 -0.476170E-05
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2 0.224591E+03 -0.535715E-04
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3 0.730882E+02 -0.537986E-03
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4 0.261900E+02 -0.217439E-02
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5 0.986609E+01 -0.335713E-02
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6 0.221551E+01 0.134113E-01
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7 0.685899E+00 -0.801301E-01
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8 0.703365E-01 0.500000E+00
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S 1
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1 0.260749E-01 1.0000000
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S 1
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1 0.900100E-02 1.0000000
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P 5
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1 0.881090E+03 0.410681E-03
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2 0.135552E+03 0.811252E-02
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3 0.315620E+02 0.602950E-01
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4 0.967739E+01 0.222457E+00
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5 0.336910E+01 0.500000E+00
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P 1
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1 0.117033E+01 1.0000000
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P 1
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1 0.376514E+00 1.0000000
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P 1
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1 0.750000E-01 1.0000000
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P 1
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1 0.250000E-01 1.0000000
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MAGNESIUM
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S 8
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1 0.287060E+05 0.738908E-03
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2 0.430660E+04 0.567856E-02
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3 0.980543E+03 0.292328E-01
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4 0.277763E+03 0.110638E+00
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5 0.903864E+02 0.309890E+00
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6 0.323745E+02 0.500000E+00
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7 0.121773E+02 0.323253E+00
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8 0.281661E+01 0.269750E-01
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S 8
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1 0.430660E+04 0.243425E-04
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2 0.980543E+03 0.260054E-04
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|
3 0.277763E+03 0.177271E-02
|
||
|
|
4 0.903864E+02 0.807421E-02
|
||
|
|
5 0.323745E+02 0.547726E-01
|
||
|
|
6 0.121773E+02 0.601187E-01
|
||
|
|
7 0.281661E+01 -0.458634E+00
|
||
|
|
8 0.921734E+00 -0.500000E+00
|
||
|
|
S 8
|
||
|
|
1 0.980543E+03 -0.426550E-05
|
||
|
|
2 0.277763E+03 -0.480060E-04
|
||
|
|
3 0.903864E+02 -0.483575E-03
|
||
|
|
4 0.323745E+02 -0.195893E-02
|
||
|
|
5 0.121773E+02 -0.287294E-02
|
||
|
|
6 0.281661E+01 0.211102E-02
|
||
|
|
7 0.921734E+00 -0.108558E+00
|
||
|
|
8 0.127095E+00 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.460799E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.155800E-01 1.0000000
|
||
|
|
P 5
|
||
|
|
1 0.115439E+04 0.379456E-03
|
||
|
|
2 0.177598E+03 0.745709E-02
|
||
|
|
3 0.414419E+02 0.571125E-01
|
||
|
|
4 0.128181E+02 0.214951E+00
|
||
|
|
5 0.451735E+01 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.161280E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.545313E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.135000E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.450000E-01 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 8
|
||
|
|
1 0.347021E+05 0.714509E-03
|
||
|
|
2 0.520595E+04 0.549433E-02
|
||
|
|
3 0.118524E+04 0.282974E-01
|
||
|
|
4 0.335698E+03 0.107595E+00
|
||
|
|
5 0.109232E+03 0.303720E+00
|
||
|
|
6 0.391198E+02 0.500000E+00
|
||
|
|
7 0.147087E+02 0.334034E+00
|
||
|
|
8 0.348959E+01 0.302687E-01
|
||
|
|
S 8
|
||
|
|
1 0.520595E+04 -0.210249E-04
|
||
|
|
2 0.118524E+04 -0.303286E-04
|
||
|
|
3 0.335698E+03 -0.162793E-02
|
||
|
|
4 0.109232E+03 -0.798925E-02
|
||
|
|
5 0.391198E+02 -0.531460E-01
|
||
|
|
6 0.147087E+02 -0.643159E-01
|
||
|
|
7 0.348959E+01 0.438479E+00
|
||
|
|
8 0.119362E+01 0.500000E+00
|
||
|
|
S 8
|
||
|
|
1 0.118524E+04 -0.495990E-05
|
||
|
|
2 0.335698E+03 -0.564258E-04
|
||
|
|
3 0.109232E+03 -0.568945E-03
|
||
|
|
4 0.391198E+02 -0.238914E-02
|
||
|
|
5 0.147087E+02 -0.354132E-02
|
||
|
|
6 0.348959E+01 0.178214E-02
|
||
|
|
7 0.119362E+01 -0.114407E+00
|
||
|
|
8 0.195848E+00 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.714389E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.242900E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.165334E+04 0.193094E-03
|
||
|
|
2 0.254359E+03 0.385313E-02
|
||
|
|
3 0.595137E+02 0.308476E-01
|
||
|
|
4 0.187084E+02 0.126721E+00
|
||
|
|
5 0.673615E+01 0.331772E+00
|
||
|
|
6 0.250453E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.254359E+03 -0.202777E-03
|
||
|
|
2 0.595137E+02 -0.115906E-02
|
||
|
|
3 0.187084E+02 -0.191642E-01
|
||
|
|
4 0.673615E+01 -0.726168E-01
|
||
|
|
5 0.250453E+01 -0.197841E+00
|
||
|
|
6 0.908205E+00 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.209090E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.569900E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.147300E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.400000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.441900E-01 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 8
|
||
|
|
1 0.412629E+05 0.694612E-03
|
||
|
|
2 0.618962E+04 0.534529E-02
|
||
|
|
3 0.140869E+04 0.275531E-01
|
||
|
|
4 0.398772E+03 0.105225E+00
|
||
|
|
5 0.129686E+03 0.299024E+00
|
||
|
|
6 0.464249E+02 0.500000E+00
|
||
|
|
7 0.174546E+02 0.342381E+00
|
||
|
|
8 0.422221E+01 0.330232E-01
|
||
|
|
S 8
|
||
|
|
1 0.618962E+04 -0.188331E-04
|
||
|
|
2 0.140869E+04 -0.331861E-04
|
||
|
|
3 0.398772E+03 -0.153447E-02
|
||
|
|
4 0.129686E+03 -0.795733E-02
|
||
|
|
5 0.464249E+02 -0.523953E-01
|
||
|
|
6 0.174546E+02 -0.676258E-01
|
||
|
|
7 0.422221E+01 0.427017E+00
|
||
|
|
8 0.149332E+01 0.500000E+00
|
||
|
|
S 8
|
||
|
|
1 0.140869E+04 -0.536840E-05
|
||
|
|
2 0.398772E+03 -0.615493E-04
|
||
|
|
3 0.129686E+03 -0.621623E-03
|
||
|
|
4 0.464249E+02 -0.267954E-02
|
||
|
|
5 0.174546E+02 -0.397874E-02
|
||
|
|
6 0.422221E+01 0.603569E-03
|
||
|
|
7 0.149332E+01 -0.117083E+00
|
||
|
|
8 0.271735E+00 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.985023E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.332930E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.201973E+04 0.186366E-03
|
||
|
|
2 0.310728E+03 0.372765E-02
|
||
|
|
3 0.728229E+02 0.300024E-01
|
||
|
|
4 0.229850E+02 0.125215E+00
|
||
|
|
5 0.832134E+01 0.329009E+00
|
||
|
|
6 0.313533E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.310728E+03 -0.229154E-03
|
||
|
|
2 0.728229E+02 -0.106932E-02
|
||
|
|
3 0.229850E+02 -0.188831E-01
|
||
|
|
4 0.832134E+01 -0.661961E-01
|
||
|
|
5 0.313533E+01 -0.189624E+00
|
||
|
|
6 0.116925E+01 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.292809E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.827039E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.221110E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.450000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.663320E-01 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 8
|
||
|
|
1 0.480730E+05 0.684093E-03
|
||
|
|
2 0.721140E+04 0.526538E-02
|
||
|
|
3 0.164172E+04 0.271268E-01
|
||
|
|
4 0.464916E+03 0.103801E+00
|
||
|
|
5 0.151278E+03 0.295972E+00
|
||
|
|
6 0.541891E+02 0.500000E+00
|
||
|
|
7 0.203971E+02 0.348522E+00
|
||
|
|
8 0.502411E+01 0.352756E-01
|
||
|
|
S 8
|
||
|
|
1 0.721140E+04 -0.173260E-04
|
||
|
|
2 0.164172E+04 -0.357861E-04
|
||
|
|
3 0.464916E+03 -0.147590E-02
|
||
|
|
4 0.151278E+03 -0.797687E-02
|
||
|
|
5 0.541891E+02 -0.520314E-01
|
||
|
|
6 0.203971E+02 -0.701704E-01
|
||
|
|
7 0.502411E+01 0.418273E+00
|
||
|
|
8 0.182458E+01 0.500000E+00
|
||
|
|
S 8
|
||
|
|
1 0.164172E+04 -0.568140E-05
|
||
|
|
2 0.464916E+03 -0.653361E-04
|
||
|
|
3 0.151278E+03 -0.658936E-03
|
||
|
|
4 0.541891E+02 -0.288161E-02
|
||
|
|
5 0.203971E+02 -0.424681E-02
|
||
|
|
6 0.502411E+01 -0.129894E-02
|
||
|
|
7 0.182458E+01 -0.120916E+00
|
||
|
|
8 0.358715E+00 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.128871E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.431940E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.238057E+04 0.188030E-03
|
||
|
|
2 0.366241E+03 0.376049E-02
|
||
|
|
3 0.859311E+02 0.303697E-01
|
||
|
|
4 0.271723E+02 0.127825E+00
|
||
|
|
5 0.986848E+01 0.335212E+00
|
||
|
|
6 0.375331E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.366241E+03 -0.240954E-03
|
||
|
|
2 0.859311E+02 -0.102568E-02
|
||
|
|
3 0.271723E+02 -0.187726E-01
|
||
|
|
4 0.986848E+01 -0.631192E-01
|
||
|
|
5 0.375331E+01 -0.178343E+00
|
||
|
|
6 0.143023E+01 0.500000E+00
|
||
|
|
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 0.500000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.911570E-01 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 8
|
||
|
|
1 0.555097E+05 0.673385E-03
|
||
|
|
2 0.832671E+04 0.518498E-02
|
||
|
|
3 0.189556E+04 0.267147E-01
|
||
|
|
4 0.536770E+03 0.102465E+00
|
||
|
|
5 0.174667E+03 0.293209E+00
|
||
|
|
6 0.625780E+02 0.500000E+00
|
||
|
|
7 0.235734E+02 0.353893E+00
|
||
|
|
8 0.589085E+01 0.372830E-01
|
||
|
|
S 8
|
||
|
|
1 0.832671E+04 -0.162161E-04
|
||
|
|
2 0.189556E+04 -0.374974E-04
|
||
|
|
3 0.536770E+03 -0.143177E-02
|
||
|
|
4 0.174667E+03 -0.798766E-02
|
||
|
|
5 0.625780E+02 -0.518903E-01
|
||
|
|
6 0.235734E+02 -0.723853E-01
|
||
|
|
7 0.589085E+01 0.412524E+00
|
||
|
|
8 0.218520E+01 0.500000E+00
|
||
|
|
S 8
|
||
|
|
1 0.189556E+04 0.583760E-05
|
||
|
|
2 0.536770E+03 0.673852E-04
|
||
|
|
3 0.174667E+03 0.679675E-03
|
||
|
|
4 0.625780E+02 0.301239E-02
|
||
|
|
5 0.235734E+02 0.442839E-02
|
||
|
|
6 0.589085E+01 0.276483E-02
|
||
|
|
7 0.218520E+01 0.121778E+00
|
||
|
|
8 0.452816E+00 -0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.162020E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.541000E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.257040E+04 0.227800E-03
|
||
|
|
2 0.395447E+03 0.451469E-02
|
||
|
|
3 0.928338E+02 0.362495E-01
|
||
|
|
4 0.292662E+02 0.149408E+00
|
||
|
|
5 0.105954E+02 0.376002E+00
|
||
|
|
6 0.402722E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.395447E+03 0.231744E-03
|
||
|
|
2 0.928338E+02 0.885100E-03
|
||
|
|
3 0.292662E+02 0.169052E-01
|
||
|
|
4 0.105954E+02 0.484915E-01
|
||
|
|
5 0.402722E+01 0.133046E+00
|
||
|
|
6 0.154838E+01 -0.500000E+00
|
||
|
|
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 0.550000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.106090E+00 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 8
|
||
|
|
1 0.634743E+05 0.664300E-03
|
||
|
|
2 0.952127E+04 0.511679E-02
|
||
|
|
3 0.216744E+04 0.263643E-01
|
||
|
|
4 0.613738E+03 0.101327E+00
|
||
|
|
5 0.199718E+03 0.290853E+00
|
||
|
|
6 0.715637E+02 0.500000E+00
|
||
|
|
7 0.269793E+02 0.358563E+00
|
||
|
|
8 0.682604E+01 0.390827E-01
|
||
|
|
S 8
|
||
|
|
1 0.952127E+04 -0.153404E-04
|
||
|
|
2 0.216744E+04 -0.388139E-04
|
||
|
|
3 0.613738E+03 -0.139674E-02
|
||
|
|
4 0.199718E+03 -0.799525E-02
|
||
|
|
5 0.715637E+02 -0.518248E-01
|
||
|
|
6 0.269793E+02 -0.742880E-01
|
||
|
|
7 0.682604E+01 0.407997E+00
|
||
|
|
8 0.257668E+01 0.500000E+00
|
||
|
|
S 8
|
||
|
|
1 0.216744E+04 0.566090E-05
|
||
|
|
2 0.613738E+03 0.654919E-04
|
||
|
|
3 0.199718E+03 0.660287E-03
|
||
|
|
4 0.715637E+02 0.294154E-02
|
||
|
|
5 0.269793E+02 0.423783E-02
|
||
|
|
6 0.682604E+01 0.591891E-02
|
||
|
|
7 0.257668E+01 0.125057E+00
|
||
|
|
8 0.557522E+00 -0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.198250E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.658160E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.268530E+04 0.289497E-03
|
||
|
|
2 0.413123E+03 0.567550E-02
|
||
|
|
3 0.970540E+02 0.451214E-01
|
||
|
|
4 0.304820E+02 0.181227E+00
|
||
|
|
5 0.109615E+02 0.436831E+00
|
||
|
|
6 0.412757E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.413123E+03 0.189186E-03
|
||
|
|
2 0.970540E+02 0.746624E-03
|
||
|
|
3 0.304820E+02 0.140570E-01
|
||
|
|
4 0.109615E+02 0.384684E-01
|
||
|
|
5 0.412757E+01 0.791300E-01
|
||
|
|
6 0.153377E+01 -0.500000E+00
|
||
|
|
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 0.600000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.124400E+00 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 8
|
||
|
|
1 0.719562E+05 0.656624E-03
|
||
|
|
2 0.107935E+05 0.505905E-02
|
||
|
|
3 0.245703E+04 0.260671E-01
|
||
|
|
4 0.695721E+03 0.100360E+00
|
||
|
|
5 0.226402E+03 0.288850E+00
|
||
|
|
6 0.811377E+02 0.500000E+00
|
||
|
|
7 0.306123E+02 0.362619E+00
|
||
|
|
8 0.782906E+01 0.406866E-01
|
||
|
|
S 8
|
||
|
|
1 0.107935E+05 0.146944E-04
|
||
|
|
2 0.245703E+04 0.397246E-04
|
||
|
|
3 0.695721E+03 0.137041E-02
|
||
|
|
4 0.226402E+03 0.799781E-02
|
||
|
|
5 0.811377E+02 0.518295E-01
|
||
|
|
6 0.306123E+02 0.758945E-01
|
||
|
|
7 0.782906E+01 -0.404291E+00
|
||
|
|
8 0.299872E+01 -0.500000E+00
|
||
|
|
S 8
|
||
|
|
1 0.245703E+04 0.519450E-05
|
||
|
|
2 0.695721E+03 0.600275E-04
|
||
|
|
3 0.226402E+03 0.604697E-03
|
||
|
|
4 0.811377E+02 0.268189E-02
|
||
|
|
5 0.306123E+02 0.369172E-02
|
||
|
|
6 0.782906E+01 0.105398E-01
|
||
|
|
7 0.299872E+01 0.130059E+00
|
||
|
|
8 0.672415E+00 -0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.237193E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.781500E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.290078E+04 0.331769E-03
|
||
|
|
2 0.446274E+03 0.647069E-02
|
||
|
|
3 0.104937E+03 0.511522E-01
|
||
|
|
4 0.329315E+02 0.203248E+00
|
||
|
|
5 0.118087E+02 0.477942E+00
|
||
|
|
6 0.443044E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.446274E+03 0.144476E-03
|
||
|
|
2 0.104937E+03 0.640774E-03
|
||
|
|
3 0.329315E+02 0.115300E-01
|
||
|
|
4 0.118087E+02 0.330422E-01
|
||
|
|
5 0.443044E+01 0.458728E-01
|
||
|
|
6 0.157514E+01 -0.500000E+00
|
||
|
|
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 0.650000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.145200E+00 1.0000000
|
||
|
|
|
||
|
|
|