mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 06:43:43 +01:00
870 lines
28 KiB
Plaintext
870 lines
28 KiB
Plaintext
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!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: pV7Z
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! Description: pV7Z
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 14
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1 2762.5161400 0.0000220
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2 1211.8584400 0.0000060
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3 531.6171200 0.0000944
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4 233.2093860 0.0001794
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5 102.3041130 0.0005845
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6 44.8786889 0.0015591
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7 19.6873484 0.0043883
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8 8.63643073 0.0120863
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9 3.78862274 0.0325303
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10 1.66199008 0.0840580
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11 0.72908052 0.1934247
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12 0.31983248 0.3510641
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13 0.14030386 0.3587822
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14 0.06154839 0.1060899
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S 1
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1 3.78862274 1.0000000
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S 1
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1 1.66199008 1.0000000
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|
S 1
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||
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|
1 0.72908052 1.0000000
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S 1
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1 0.31983248 1.0000000
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|
S 1
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||
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1 0.14030386 1.0000000
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S 1
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|
1 0.06154839 1.0000000
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|
P 1
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||
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|
1 8.1536480 1.0000000
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|
P 1
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|
1 3.8622750 1.0000000
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P 1
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||
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|
1 1.8295080 1.0000000
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P 1
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1 0.8666140 1.0000000
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P 1
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1 0.4105030 1.0000000
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P 1
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1 0.1944500 1.0000000
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D 1
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1 6.0348330 1.0000000
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D 1
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1 3.0569580 1.0000000
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D 1
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1 1.5485090 1.0000000
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D 1
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1 0.7844010 1.0000000
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D 1
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1 0.3973400 1.0000000
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F 1
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1 5.8947400 1.0000000
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F 1
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1 2.9029400 1.0000000
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F 1
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1 1.4295900 1.0000000
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F 1
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|
1 0.7040200 1.0000000
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G 1
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1 4.6226740 1.0000000
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G 1
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1 2.1711260 1.0000000
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G 1
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1 1.0197100 1.0000000
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H 1
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|
1 4.2237060 1.0000000
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H 1
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1 1.7050600 1.0000000
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I 1
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1 3.4140000 1.0000000
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CARBON
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S 18
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1 949028.8000000 0.0000014
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2 142083.0000000 0.0000110
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3 32332.4700000 0.0000578
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4 9158.1170000 0.0002444
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5 2987.9090000 0.0008910
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6 1078.7880000 0.0029040
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7 420.8308000 0.0086310
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8 174.6003000 0.0235290
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9 76.1829200 0.0581610
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10 34.6358800 0.1266240
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11 16.2707600 0.2304650
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12 7.8554790 0.3192970
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13 3.8821720 0.2742950
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14 1.9283340 0.1022520
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15 0.8358060 0.0078620
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16 0.3862910 0.0000068
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17 0.1768600 0.0003690
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18 0.0802520 -0.0000124
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S 18
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1 949028.8000000 -0.0000003
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2 142083.0000000 -0.0000023
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3 32332.4700000 -0.0000123
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4 9158.1170000 -0.0000520
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5 2987.9090000 -0.0001900
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6 1078.7880000 -0.0006200
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7 420.8308000 -0.0018550
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8 174.6003000 -0.0050920
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9 76.1829200 -0.0129160
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10 34.6358800 -0.0292300
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11 16.2707600 -0.0584140
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12 7.8554790 -0.0966550
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13 3.8821720 -0.1260640
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14 1.9283340 -0.0617220
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15 0.8358060 0.1888280
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16 0.3862910 0.4461160
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17 0.1768600 0.4113350
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18 0.0802520 0.1065520
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S 1
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1 3.8821720 1.0000000
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S 1
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1 1.9283340 1.0000000
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S 1
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1 0.8358060 1.0000000
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S 1
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1 0.3862910 1.0000000
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S 1
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1 0.1768600 1.0000000
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S 1
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1 0.0802520 1.0000000
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P 12
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1 765.4553000 0.0000272
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2 180.8628000 0.0002410
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3 58.7144100 0.0013570
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4 22.4162500 0.0056200
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5 9.4062140 0.0182670
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6 4.1871980 0.0500190
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7 1.9558760 0.1164080
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8 0.9453360 0.2144660
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9 0.4627630 0.3011680
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10 0.2267960 0.3080450
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11 0.1105920 0.1884750
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12 0.0524000 0.0396220
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P 1
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1 1.9558760 1.0000000
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P 1
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1 0.9453360 1.0000000
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P 1
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|
1 0.4627630 1.0000000
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P 1
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1 0.2267960 1.0000000
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P 1
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1 0.1105920 1.0000000
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|
P 1
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1 0.0524000 1.0000000
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D 1
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|
1 8.0028000 1.0000000
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D 1
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1 3.6663000 1.0000000
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D 1
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1 1.6796000 1.0000000
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D 1
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|
1 0.7695000 1.0000000
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D 1
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1 0.3525000 1.0000000
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D 1
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|
1 0.1615000 1.0000000
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F 1
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1 3.5134000 1.0000000
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|
|
F 1
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1 1.8214000 1.0000000
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F 1
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1 0.9443000 1.0000000
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|
F 1
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1 0.4896000 1.0000000
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|
F 1
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1 0.2538000 1.0000000
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G 1
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1 3.0363000 1.0000000
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|
|
G 1
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|
1 1.6713000 1.0000000
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|
|
G 1
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|
1 0.9200000 1.0000000
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|
|
G 1
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|
1 0.5064000 1.0000000
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|
H 1
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|
1 1.8273000 1.0000000
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H 1
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|
1 0.8999000 1.0000000
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|
H 1
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1 0.4432000 1.0000000
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|
I 1
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|
1 3.2802000 1.0000000
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|
|
I 1
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|
1 0.6777000 1.0000000
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J 1
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1 1.9560000 1.0000000
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|
NITROGEN
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|
|
S 18
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||
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|
1 1296296.0000000 0.0000014
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|
2 194068.6000000 0.0000110
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3 44160.5700000 0.0000580
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4 12507.7200000 0.0002450
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|
5 4080.4760000 0.0008930
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|
|
6 1473.1400000 0.0029130
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7 574.6066000 0.0086640
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8 238.3700000 0.0236350
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9 103.9936000 0.0585180
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10 47.2794400 0.1277287
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11 22.2187100 0.2328737
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12 10.7356900 0.3211170
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13 5.3088560 0.2713167
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14 2.6391770 0.0985308
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15 1.1657640 0.0078886
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|
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16 0.5370910 0.0003125
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17 0.2449040 0.0003640
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||
|
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18 0.1102710 0.0000727
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||
|
|
S 18
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||
|
|
1 1296296.0000000 -0.00000031
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|
|
2 194068.6000000 -0.00000243
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|
|
3 44160.5700000 -0.00001279
|
||
|
|
4 12507.7200000 -0.00005399
|
||
|
|
5 4080.4760000 -0.00019730
|
||
|
|
6 1473.1400000 -0.00064320
|
||
|
|
7 574.6066000 -0.00192640
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||
|
|
8 238.3700000 -0.00529480
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||
|
|
9 103.9936000 -0.01345880
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||
|
|
10 47.2794400 -0.03061290
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||
|
|
11 22.2187100 -0.06151130
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||
|
|
12 10.7356900 -0.10200550
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||
|
|
13 5.3088560 -0.12950140
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||
|
|
14 2.6391770 -0.05370320
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||
|
|
15 1.1657640 0.20297650
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|
|
16 0.5370910 0.44857470
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||
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|
17 0.2449040 0.40031386
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||
|
|
18 0.1102710 0.10245292
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||
|
|
S 1
|
||
|
|
1 5.3088560 1.0000000
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||
|
|
S 1
|
||
|
|
1 2.6391770 1.0000000
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||
|
|
S 1
|
||
|
|
1 1.1657640 1.0000000
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|
|
S 1
|
||
|
|
1 0.5370910 1.0000000
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|
|
S 1
|
||
|
|
1 0.2449040 1.0000000
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|
|
S 1
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|
|
1 0.1102710 1.0000000
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|
|
P 12
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||
|
|
1 1094.9600000 0.0000276
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||
|
|
2 258.6611000 0.0002450
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|
|
3 83.8525500 0.0013920
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|
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4 31.9622500 0.0058590
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|
|
5 13.4112100 0.0194130
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|
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6 5.9854710 0.0535998
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|
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7 2.8036300 0.1231956
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|
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8 1.3557360 0.2215690
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|
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9 0.6623960 0.3024095
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|
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10 0.3229120 0.3009864
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|
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11 0.1559210 0.1817918
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|
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12 0.0728200 0.0387420
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|
|
P 1
|
||
|
|
1 2.8036300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.3557360 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6623960 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3229120 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1559210 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0728200 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.5914298 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.0335351 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8936785 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8890509 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4173948 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1959600 1.0000000
|
||
|
|
F 1
|
||
|
|
1 5.7389002 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.7724156 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3393312 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6470199 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3125700 1.0000000
|
||
|
|
G 1
|
||
|
|
1 5.5368024 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.5872908 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.2090144 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5649600 1.0000000
|
||
|
|
H 1
|
||
|
|
1 4.2181288 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.0871494 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.0327300 1.0000000
|
||
|
|
I 1
|
||
|
|
1 3.4500000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 1.5800000 1.0000000
|
||
|
|
J 1
|
||
|
|
1 2.3790000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 18
|
||
|
|
1 1678789.0000000 0.0000014
|
||
|
|
2 251388.2000000 0.0000112
|
||
|
|
3 57213.7300000 0.0000589
|
||
|
|
4 16207.4400000 0.0002490
|
||
|
|
5 5288.2760000 0.0009070
|
||
|
|
6 1909.4780000 0.0029570
|
||
|
|
7 744.9231000 0.0087910
|
||
|
|
8 309.0755000 0.0239800
|
||
|
|
9 134.8645000 0.0593810
|
||
|
|
10 61.3312900 0.1296500
|
||
|
|
11 28.8379600 0.2360640
|
||
|
|
12 13.9450400 0.3229210
|
||
|
|
13 6.8990770 0.2673950
|
||
|
|
14 3.4315770 0.0938440
|
||
|
|
15 1.5398400 0.0075330
|
||
|
|
16 0.7097510 0.0006320
|
||
|
|
17 0.3230470 0.0003560
|
||
|
|
18 0.1442220 0.0000330
|
||
|
|
S 18
|
||
|
|
1 1678789.0000000 -0.0000003
|
||
|
|
2 251388.2000000 -0.0000025
|
||
|
|
3 57213.7300000 -0.0000134
|
||
|
|
4 16207.4400000 -0.0000560
|
||
|
|
5 5288.2760000 -0.0002060
|
||
|
|
6 1909.4780000 -0.0006720
|
||
|
|
7 744.9231000 -0.0020130
|
||
|
|
8 309.0755000 -0.0055350
|
||
|
|
9 134.8645000 -0.0140790
|
||
|
|
10 61.3312900 -0.0321130
|
||
|
|
11 28.8379600 -0.0646760
|
||
|
|
12 13.9450400 -0.1071540
|
||
|
|
13 6.8990770 -0.1324380
|
||
|
|
14 3.4315770 -0.0456550
|
||
|
|
15 1.5398400 0.2183840
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||
|
|
16 0.7097510 0.4533790
|
||
|
|
17 0.3230470 0.3873530
|
||
|
|
18 0.1442220 0.0958660
|
||
|
|
S 1
|
||
|
|
1 6.8990770 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.4315770 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.5398400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7097510 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3230470 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1442220 1.0000000
|
||
|
|
P 12
|
||
|
|
1 1349.0590000 0.0000323
|
||
|
|
2 319.4569000 0.0002860
|
||
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||
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||
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||
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||
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||
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||
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||
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3 160.7080000 0.00179215
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||
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||
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||
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J 1
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SULFUR
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S 27
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||
|
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||
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9 26416.8330000 0.46151388E-3
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||
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||
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||
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||
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||
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|
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||
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||
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||
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|
||
|
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|
||
|
|
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||
|
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||
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|
||
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||
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||
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|
||
|
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|
||
|
|
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|
||
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|
||
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||
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||
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|
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||
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||
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||
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||
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||
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||
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||
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||
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|
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||
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|
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||
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||
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||
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||
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||
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||
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||
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||
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S 27
|
||
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|
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|
||
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|
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||
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||
|
|
4 864530.7300000 -0.25512491E-6
|
||
|
|
5 430328.8900000 -0.13547393E-5
|
||
|
|
6 214200.5400000 -0.24646622E-5
|
||
|
|
7 106620.4800000 -0.67031950E-5
|
||
|
|
8 53071.4180000 -0.15143074E-4
|
||
|
|
9 26416.8330000 -0.37253152E-4
|
||
|
|
10 13149.2450000 -0.87520661E-4
|
||
|
|
11 6545.1692000 -0.21103236E-3
|
||
|
|
12 3257.9239000 -0.49767312E-3
|
||
|
|
13 1621.6645000 -0.11840931E-2
|
||
|
|
14 807.1998400 -0.27474376E-2
|
||
|
|
15 401.7918600 -0.62804034E-2
|
||
|
|
16 199.9959500 -0.13515810E-1
|
||
|
|
17 99.54999800 -0.26818906E-1
|
||
|
|
18 49.55201500 -0.44279856E-1
|
||
|
|
19 24.66501500 -0.47655137E-1
|
||
|
|
20 12.27726000 0.69191566E-2
|
||
|
|
21 6.111129800 0.1275718473
|
||
|
|
22 3.041876500 0.2882489253
|
||
|
|
23 1.514124700 0.2327209700
|
||
|
|
24 0.753670820 -0.1794604833
|
||
|
|
25 0.375147250 -0.5183858403
|
||
|
|
26 0.186733320 -0.4285380863
|
||
|
|
27 0.092948394 -0.1254947129
|
||
|
|
S 1
|
||
|
|
1 3.041876500 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.514124700 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.753670820 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.375147250 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.186733320 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.092948394 1.0000000
|
||
|
|
P 18
|
||
|
|
1 9780.0262000 0.14400789E-4
|
||
|
|
2 4800.6372000 0.14765406E-4
|
||
|
|
3 2356.4475000 0.10011551E-3
|
||
|
|
4 1156.6891000 0.29000274E-3
|
||
|
|
5 567.7740000 0.10415811E-2
|
||
|
|
6 278.6983300 0.34037782E-2
|
||
|
|
7 136.8022500 0.10841169E-1
|
||
|
|
8 67.15094300 0.31942317E-1
|
||
|
|
9 32.96180500 0.84894757E-1
|
||
|
|
10 16.17967700 0.1856741163
|
||
|
|
11 7.941978900 0.3046790243
|
||
|
|
12 3.898410800 0.3454515448
|
||
|
|
13 1.913579300 0.2021923255
|
||
|
|
14 0.939302210 0.0382708880
|
||
|
|
15 0.461067190 0.32741956E-2
|
||
|
|
16 0.226320080 0.15021104E-3
|
||
|
|
17 0.111091790 0.47903874E-3
|
||
|
|
18 0.054530669 -0.31821261E-4
|
||
|
|
P 18
|
||
|
|
1 9780.0262000 0.36505507E-5
|
||
|
|
2 4800.6372000 0.38364739E-5
|
||
|
|
3 2356.4475000 0.25279606E-4
|
||
|
|
4 1156.6891000 0.74471021E-4
|
||
|
|
5 567.7740000 0.26448086E-3
|
||
|
|
6 278.6983300 0.87332482E-3
|
||
|
|
7 136.8022500 0.27778292E-2
|
||
|
|
8 67.15094300 0.82927386E-2
|
||
|
|
9 32.96180500 0.22358523E-1
|
||
|
|
10 16.17967700 0.50261912E-1
|
||
|
|
11 7.941978900 0.84322121E-1
|
||
|
|
12 3.898410800 0.1027551345
|
||
|
|
13 1.913579300 0.0439406597
|
||
|
|
14 0.939302210 -0.1516621272
|
||
|
|
15 0.461067190 -0.3455306449
|
||
|
|
16 0.226320080 -0.3849154447
|
||
|
|
17 0.111091790 -0.2327052014
|
||
|
|
18 0.054530669 -0.0528525390
|
||
|
|
P 1
|
||
|
|
1 1.913579300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.939302210 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.461067190 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.226320080 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.111091790 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.054530669 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.1157469 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.6595333 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.6501480 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7440808 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3355191 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1512915 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.7321483 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7770966 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3486301 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1564065 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0701689 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.5999868 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.9809852 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6014624 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3687691 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.5347571 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.9157262 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.5463760 1.0000000
|
||
|
|
I 1
|
||
|
|
1 1.5000000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.7570000 1.0000000
|
||
|
|
J 1
|
||
|
|
1 1.2090000 1.0000000
|
||
|
|
$END
|