mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 07:35:48 +01:00
1340 lines
42 KiB
Plaintext
1340 lines
42 KiB
Plaintext
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BORON
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NITROGEN
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OXYGEN
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1 12.6530000 1.0000000
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1 38.7370000 1.0000000
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G 1
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G 1
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1 1.1890000 1.0000000
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G 1
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1 14.8860000 1.0000000
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G 1
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1 0.5170000 1.0000000
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H 1
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1 2.3190000 1.0000000
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H 1
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|
|
1 1.0240000 1.0000000
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|
|
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FLUORINE
|
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S 10
|
||
|
|
1 211400.0000000 0.0000260
|
||
|
|
2 31660.0000000 0.0002010
|
||
|
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3 7202.0000000 0.0010560
|
||
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4 2040.0000000 0.0044320
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||
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5 666.4000000 0.0157660
|
||
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6 242.0000000 0.0481120
|
||
|
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7 95.5300000 0.1232320
|
||
|
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8 40.2300000 0.2515190
|
||
|
|
9 17.7200000 0.3645250
|
||
|
|
10 8.0050000 0.2797660
|
||
|
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S 10
|
||
|
|
1 211400.0000000 -0.0000060
|
||
|
|
2 31660.0000000 -0.0000470
|
||
|
|
3 7202.0000000 -0.0002440
|
||
|
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4 2040.0000000 -0.0010310
|
||
|
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5 666.4000000 -0.0036830
|
||
|
|
6 242.0000000 -0.0115130
|
||
|
|
7 95.5300000 -0.0306630
|
||
|
|
8 40.2300000 -0.0695720
|
||
|
|
9 17.7200000 -0.1239920
|
||
|
|
10 8.0050000 -0.1502140
|
||
|
|
S 1
|
||
|
|
1 3.5380000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.4580000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5887000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2324000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 16.2490000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 35.0330000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 75.5310000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 162.8450000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0806000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 241.9000000 0.0010020
|
||
|
|
2 57.1700000 0.0080540
|
||
|
|
3 18.1300000 0.0380480
|
||
|
|
4 6.6240000 0.1237790
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||
|
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P 1
|
||
|
|
1 2.6220000 1.0000000
|
||
|
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P 1
|
||
|
|
1 1.0570000 1.0000000
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||
|
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P 1
|
||
|
|
1 0.4176000 1.0000000
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||
|
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P 1
|
||
|
|
1 0.1574000 1.0000000
|
||
|
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P 1
|
||
|
|
1 14.5470000 1.0000000
|
||
|
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P 1
|
||
|
|
1 35.3800000 1.0000000
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||
|
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P 1
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||
|
|
1 86.0510000 1.0000000
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||
|
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P 1
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||
|
|
1 209.2930000 1.0000000
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||
|
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P 1
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||
|
|
1 0.0550000 1.0000000
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||
|
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D 1
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||
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|
1 7.7600000 1.0000000
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||
|
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D 1
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||
|
|
1 3.0320000 1.0000000
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||
|
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D 1
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|
1 1.1850000 1.0000000
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||
|
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D 1
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||
|
|
1 0.4630000 1.0000000
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||
|
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D 1
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||
|
|
1 18.3330000 1.0000000
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||
|
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D 1
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|
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||
|
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D 1
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|
|
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||
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D 1
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|
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||
|
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F 1
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|
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||
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|
1 2.0780000 1.0000000
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||
|
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F 1
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||
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|
1 0.8000000 1.0000000
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||
|
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F 1
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1 16.6460000 1.0000000
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||
|
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F 1
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||
|
|
1 49.4130000 1.0000000
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||
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F 1
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||
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G 1
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|
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G 1
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G 1
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G 1
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H 1
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||
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H 1
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||
|
|
1 1.3260000 1.0000000
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||
|
|
|
||
|
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NEON
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||
|
|
S 10
|
||
|
|
1 262700.0000000 0.0000260
|
||
|
|
2 39350.0000000 0.0002000
|
||
|
|
3 8955.0000000 0.0010500
|
||
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4 2538.0000000 0.0044000
|
||
|
|
5 829.9000000 0.0156490
|
||
|
|
6 301.5000000 0.0477580
|
||
|
|
7 119.0000000 0.1229430
|
||
|
|
8 50.0000000 0.2524830
|
||
|
|
9 21.9800000 0.3663140
|
||
|
|
10 9.8910000 0.2796170
|
||
|
|
S 10
|
||
|
|
1 262700.0000000 -0.0000060
|
||
|
|
2 39350.0000000 -0.0000470
|
||
|
|
3 8955.0000000 -0.0002470
|
||
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4 2538.0000000 -0.0010380
|
||
|
|
5 829.9000000 -0.0037110
|
||
|
|
6 301.5000000 -0.0115930
|
||
|
|
7 119.0000000 -0.0310860
|
||
|
|
8 50.0000000 -0.0709720
|
||
|
|
9 21.9800000 -0.1272660
|
||
|
|
10 9.8910000 -0.1512310
|
||
|
|
S 1
|
||
|
|
1 4.3270000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8040000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7288000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2867000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 19.8560000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 42.5410000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 91.1390000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 195.2560000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0957000 1.0000000
|
||
|
|
P 4
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||
|
|
1 299.1000000 0.0010380
|
||
|
|
2 70.7300000 0.0083750
|
||
|
|
3 22.4800000 0.0396930
|
||
|
|
4 8.2460000 0.1280560
|
||
|
|
P 1
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||
|
|
1 3.2690000 1.0000000
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||
|
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P 1
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|
1 1.3150000 1.0000000
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||
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P 1
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|
1 0.5158000 1.0000000
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||
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P 1
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|
1 0.1918000 1.0000000
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||
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P 1
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|
1 18.0930000 1.0000000
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||
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||
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|
1 43.4690000 1.0000000
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||
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|
1 104.4380000 1.0000000
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||
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||
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|
1 250.9190000 1.0000000
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||
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P 1
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||
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|
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||
|
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D 1
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|
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||
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|
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||
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D 1
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|
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||
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D 1
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|
1 0.5870000 1.0000000
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||
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|
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||
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|
1 58.9830000 1.0000000
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||
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|
1 150.5080000 1.0000000
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||
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D 1
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||
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|
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||
|
|
F 1
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|
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||
|
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F 1
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||
|
|
1 2.7380000 1.0000000
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||
|
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F 1
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||
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|
1 1.0570000 1.0000000
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||
|
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F 1
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|
1 21.4600000 1.0000000
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||
|
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F 1
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||
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|
1 62.3680000 1.0000000
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||
|
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F 1
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||
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|
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||
|
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G 1
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||
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|
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||
|
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G 1
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||
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|
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||
|
|
G 1
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||
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|
1 24.9730000 1.0000000
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||
|
|
G 1
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||
|
|
1 0.8090000 1.0000000
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||
|
|
H 1
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||
|
|
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||
|
|
H 1
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||
|
|
1 1.6280000 1.0000000
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||
|
|
|
||
|
|
ALUMINUM
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||
|
|
S 11
|
||
|
|
1 3269000.0000000 0.213962E-05
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||
|
|
2 489400.0000000 0.166264E-04
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||
|
|
3 111400.0000000 0.875168E-04
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||
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4 31560.0000000 0.368990E-03
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||
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5 10320.0000000 0.133903E-02
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6 3731.0000000 0.435636E-02
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||
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7 1456.0000000 0.128955E-01
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||
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8 604.1000000 0.348201E-01
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||
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9 263.5000000 0.843530E-01
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||
|
|
10 119.8000000 0.175907E+00
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||
|
|
11 56.3200000 0.292091E+00
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||
|
|
S 11
|
||
|
|
1 3269000.0000000 -0.556026E-06
|
||
|
|
2 489400.0000000 -0.432303E-05
|
||
|
|
3 111400.0000000 -0.227413E-04
|
||
|
|
4 31560.0000000 -0.960116E-04
|
||
|
|
5 10320.0000000 -0.348376E-03
|
||
|
|
6 3731.0000000 -0.113836E-02
|
||
|
|
7 1456.0000000 -0.338744E-02
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||
|
|
8 604.1000000 -0.931505E-02
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||
|
|
9 263.5000000 -0.233023E-01
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||
|
|
10 119.8000000 -0.523486E-01
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||
|
|
11 56.3200000 -0.999499E-01
|
||
|
|
S 1
|
||
|
|
1 27.1900000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 13.2600000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 6.0520000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.9810000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.4760000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7334000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2447000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1088000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0467200 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0177000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 1461.0000000 0.208613E-03
|
||
|
|
2 346.2000000 0.181005E-02
|
||
|
|
3 112.2000000 0.973433E-02
|
||
|
|
P 1
|
||
|
|
1 42.5100000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 17.7200000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 7.8520000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.5710000 1.0000000
|
||
|
|
P 1
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||
|
|
1 1.6370000 1.0000000
|
||
|
|
P 1
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||
|
|
1 0.7382000 1.0000000
|
||
|
|
P 1
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||
|
|
1 0.2577000 1.0000000
|
||
|
|
P 1
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||
|
|
1 0.0977300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0369000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0115000 1.0000000
|
||
|
|
D 1
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||
|
|
1 1.3170000 1.0000000
|
||
|
|
D 1
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||
|
|
1 0.5260000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.2100000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.0840000 1.0000000
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||
|
|
D 1
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||
|
|
1 2.5890000 1.0000000
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||
|
|
D 1
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||
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|
1 5.4360000 1.0000000
|
||
|
|
D 1
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||
|
|
1 11.4150000 1.0000000
|
||
|
|
D 1
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||
|
|
1 23.9730000 1.0000000
|
||
|
|
D 1
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||
|
|
1 0.0294000 1.0000000
|
||
|
|
F 1
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||
|
|
1 0.1300000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.2580000 1.0000000
|
||
|
|
F 1
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||
|
|
1 0.5130000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.5020000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.9740000 1.0000000
|
||
|
|
F 1
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||
|
|
1 10.5130000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0509000 1.0000000
|
||
|
|
G 1
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||
|
|
1 0.2520000 1.0000000
|
||
|
|
G 1
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||
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|
1 0.5430000 1.0000000
|
||
|
|
G 1
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||
|
|
1 1.7460000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 9.0060000 1.0000000
|
||
|
|
G 1
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||
|
|
1 0.1069000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.4460000 1.0000000
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||
|
|
H 1
|
||
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|
1 1.8300000 1.0000000
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||
|
|
H 1
|
||
|
|
1 0.2270000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 11
|
||
|
|
1 3948000.0000000 0.203712E-05
|
||
|
|
2 591100.0000000 0.158394E-04
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||
|
|
3 134500.0000000 0.833590E-04
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||
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|
4 38120.0000000 0.351361E-03
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||
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5 12460.0000000 0.127660E-02
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||
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6 4504.0000000 0.415191E-02
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||
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|
7 1758.0000000 0.123030E-01
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||
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8 729.1000000 0.333102E-01
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||
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9 318.0000000 0.809845E-01
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||
|
|
10 144.6000000 0.170290E+00
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||
|
|
11 67.9700000 0.286879E+00
|
||
|
|
S 11
|
||
|
|
1 3948000.0000000 -0.542085E-06
|
||
|
|
2 591100.0000000 -0.421677E-05
|
||
|
|
3 134500.0000000 -0.221813E-04
|
||
|
|
4 38120.0000000 -0.936028E-04
|
||
|
|
5 12460.0000000 -0.340116E-03
|
||
|
|
6 4504.0000000 -0.111061E-02
|
||
|
|
7 1758.0000000 -0.330878E-02
|
||
|
|
8 729.1000000 -0.911602E-02
|
||
|
|
9 318.0000000 -0.228790E-01
|
||
|
|
10 144.6000000 -0.517119E-01
|
||
|
|
11 67.9700000 -0.999091E-01
|
||
|
|
S 1
|
||
|
|
1 32.8200000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 16.0300000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 7.3960000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.6610000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8230000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9147000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3393000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1500000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0643800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0260000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 1780.0000000 0.201206E-03
|
||
|
|
2 421.8000000 0.174937E-02
|
||
|
|
3 136.7000000 0.948141E-02
|
||
|
|
P 1
|
||
|
|
1 51.8100000 1.0000000
|
||
|
|
P 1
|
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1 24.7740000 1.0000000
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F 1
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1 0.1640000 1.0000000
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G 1
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1 0.5560000 1.0000000
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G 1
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1 1.3020000 1.0000000
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G 1
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1 3.7560000 1.0000000
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G 1
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1 20.3680000 1.0000000
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G 1
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1 0.2770000 1.0000000
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H 1
|
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1 1.0530000 1.0000000
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H 1
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1 3.8360000 1.0000000
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H 1
|
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|
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1 0.6070000 1.0000000
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ARGON
|
||
|
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S 11
|
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|
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1 7401000.0000000 0.00000175
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||
|
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2 1108000.0000000 0.00001361
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3 252100.0000000 0.00007163
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4 71380.0000000 0.00030303
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5 23260.0000000 0.00110608
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6 8390.0000000 0.00360671
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7 3271.0000000 0.01071321
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8 1357.0000000 0.02910677
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9 592.0000000 0.07166011
|
||
|
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10 269.1000000 0.15414053
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||
|
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11 126.5000000 0.27041707
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||
|
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S 11
|
||
|
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1 7401000.0000000 -0.00000050
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||
|
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2 1108000.0000000 -0.00000387
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3 252100.0000000 -0.00002034
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4 71380.0000000 -0.00008609
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5 23260.0000000 -0.00031444
|
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6 8390.0000000 -0.00102841
|
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7 3271.0000000 -0.00307267
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8 1357.0000000 -0.00847532
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9 592.0000000 -0.02152008
|
||
|
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10 269.1000000 -0.04944932
|
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|
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11 126.5000000 -0.09877592
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||
|
|
S 1
|
||
|
|
1 61.0300000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 29.8600000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 14.1700000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 7.0220000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.5110000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.7580000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7841000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3480000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1491000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0538000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 2927.0000000 0.00023199
|
||
|
|
2 693.5000000 0.00202329
|
||
|
|
3 224.7000000 0.01103401
|
||
|
|
P 1
|
||
|
|
1 85.1700000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 35.5300000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 15.7300000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 7.1650000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.3220000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.4780000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6552000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2751000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1097000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0402000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3090000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7700000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.9170000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.7760000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.2510000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 13.5750000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 29.4820000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 64.0290000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1210000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4080000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8250000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.6680000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.4170000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 11.4600000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 29.7360000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2090000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6650000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.5620000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 4.4270000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 23.9030000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3340000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.2640000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 4.5180000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.7420000 1.0000000
|
||
|
|
|
||
|
|
|