mirror of
https://github.com/pfloos/quack
synced 2024-11-14 01:53:57 +01:00
1774 lines
51 KiB
Plaintext
1774 lines
51 KiB
Plaintext
!----------------------------------------------------------------------
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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: aug-cc-pCV5Z
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! Description: 5ZP Quintuple Zeta + Polarization + Tight Core + Diffuse
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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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BORON
|
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S 14
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|
1 68260.0000000 0.0000240
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2 10230.0000000 0.0001850
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3 2328.0000000 0.0009700
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4 660.4000000 0.0040560
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5 216.2000000 0.0143990
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6 78.6000000 0.0439010
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7 30.9800000 0.1130570
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8 12.9600000 0.2338250
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9 5.6590000 0.3539600
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10 2.5560000 0.3015470
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11 1.1750000 0.0875210
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12 0.4249000 0.0028190
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13 0.1712000 0.0000430
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14 0.0691300 0.0000780
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S 14
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|
1 68260.0000000 -0.0000050
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|
2 10230.0000000 -0.0000370
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|
3 2328.0000000 -0.0001960
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4 660.4000000 -0.0008240
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5 216.2000000 -0.0029230
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6 78.6000000 -0.0091380
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7 30.9800000 -0.0241050
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8 12.9600000 -0.0547550
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9 5.6590000 -0.0969430
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10 2.5560000 -0.1374850
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11 1.1750000 -0.0445650
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12 0.4249000 0.3243450
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13 0.1712000 0.5704140
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|
14 0.0691300 0.2434440
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|
S 1
|
|
1 74.4960000 1.0000000
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|
S 1
|
|
1 32.8900000 1.0000000
|
|
S 1
|
|
1 14.5210000 1.0000000
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|
S 1
|
|
1 6.4110000 1.0000000
|
|
S 1
|
|
1 1.1750000 1.0000000
|
|
S 1
|
|
1 0.4249000 1.0000000
|
|
S 1
|
|
1 0.1712000 1.0000000
|
|
S 1
|
|
1 0.0691300 1.0000000
|
|
S 1
|
|
1 0.0261000 1.0000000
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|
P 8
|
|
1 66.4400000 0.0008380
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|
2 15.7100000 0.0064090
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3 4.9360000 0.0280810
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|
4 1.7700000 0.0921520
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|
5 0.7008000 0.2241640
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|
6 0.2901000 0.3699150
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|
7 0.1211000 0.3744410
|
|
8 0.0497300 0.1390860
|
|
P 1
|
|
1 86.4670000 1.0000000
|
|
P 1
|
|
1 33.8160000 1.0000000
|
|
P 1
|
|
1 13.2250000 1.0000000
|
|
P 1
|
|
1 5.1720000 1.0000000
|
|
P 1
|
|
1 0.7008000 1.0000000
|
|
P 1
|
|
1 0.2901000 1.0000000
|
|
P 1
|
|
1 0.1211000 1.0000000
|
|
P 1
|
|
1 0.0497300 1.0000000
|
|
P 1
|
|
1 0.0157000 1.0000000
|
|
D 1
|
|
1 55.0420000 1.0000000
|
|
D 1
|
|
1 19.7210000 1.0000000
|
|
D 1
|
|
1 7.0660000 1.0000000
|
|
D 1
|
|
1 2.0100000 1.0000000
|
|
D 1
|
|
1 0.7960000 1.0000000
|
|
D 1
|
|
1 0.3160000 1.0000000
|
|
D 1
|
|
1 0.1250000 1.0000000
|
|
D 1
|
|
1 0.0431000 1.0000000
|
|
F 1
|
|
1 33.0900000 1.0000000
|
|
F 1
|
|
1 9.9940000 1.0000000
|
|
F 1
|
|
1 1.2150000 1.0000000
|
|
F 1
|
|
1 0.5250000 1.0000000
|
|
F 1
|
|
1 0.2270000 1.0000000
|
|
F 1
|
|
1 0.0843000 1.0000000
|
|
G 1
|
|
1 24.0200000 1.0000000
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|
G 1
|
|
1 1.1240000 1.0000000
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|
G 1
|
|
1 0.4610000 1.0000000
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|
G 1
|
|
1 0.2020000 1.0000000
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|
H 1
|
|
1 0.8340000 1.0000000
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|
H 1
|
|
1 0.3840000 1.0000000
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|
|
CARBON
|
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S 14
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|
1 96770.0000000 0.0000250
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2 14500.0000000 0.0001900
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3 3300.0000000 0.0010000
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4 935.8000000 0.0041830
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5 306.2000000 0.0148590
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6 111.3000000 0.0453010
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7 43.9000000 0.1165040
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8 18.4000000 0.2402490
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9 8.0540000 0.3587990
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10 3.6370000 0.2939410
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11 1.6560000 0.0776650
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12 0.6333000 0.0023330
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13 0.2545000 0.0005050
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14 0.1019000 0.0000300
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S 14
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|
1 96770.0000000 -0.0000050
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2 14500.0000000 -0.0000410
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3 3300.0000000 -0.0002130
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4 935.8000000 -0.0008970
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5 306.2000000 -0.0031870
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6 111.3000000 -0.0099610
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7 43.9000000 -0.0263750
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8 18.4000000 -0.0600010
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9 8.0540000 -0.1068250
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|
10 3.6370000 -0.1441660
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11 1.6560000 -0.0246442
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12 0.6333000 0.3490090
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13 0.2545000 0.5587370
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14 0.1019000 0.2281020
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S 1
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|
1 106.5880000 1.0000000
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|
S 1
|
|
1 47.0800000 1.0000000
|
|
S 1
|
|
1 20.7950000 1.0000000
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|
S 1
|
|
1 9.1850000 1.0000000
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|
S 1
|
|
1 1.6560000 1.0000000
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|
S 1
|
|
1 0.6333000 1.0000000
|
|
S 1
|
|
1 0.2545000 1.0000000
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|
S 1
|
|
1 0.1019000 1.0000000
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|
S 1
|
|
1 0.0394000 1.0000000
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|
P 8
|
|
1 101.8000000 0.0008910
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|
2 24.0400000 0.0069760
|
|
3 7.5710000 0.0316690
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|
4 2.7320000 0.1040060
|
|
5 1.0850000 0.2416330
|
|
6 0.4496000 0.3719460
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|
7 0.1876000 0.3542000
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|
8 0.0760600 0.1315680
|
|
P 1
|
|
1 125.8040000 1.0000000
|
|
P 1
|
|
1 49.5100000 1.0000000
|
|
P 1
|
|
1 19.4840000 1.0000000
|
|
P 1
|
|
1 7.6680000 1.0000000
|
|
P 1
|
|
1 1.0850000 1.0000000
|
|
P 1
|
|
1 0.4496000 1.0000000
|
|
P 1
|
|
1 0.1876000 1.0000000
|
|
P 1
|
|
1 0.0760600 1.0000000
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|
P 1
|
|
1 0.0272000 1.0000000
|
|
D 1
|
|
1 78.6950000 1.0000000
|
|
D 1
|
|
1 28.0650000 1.0000000
|
|
D 1
|
|
1 10.0090000 1.0000000
|
|
D 1
|
|
1 3.1340000 1.0000000
|
|
D 1
|
|
1 1.2330000 1.0000000
|
|
D 1
|
|
1 0.4850000 1.0000000
|
|
D 1
|
|
1 0.1910000 1.0000000
|
|
D 1
|
|
1 0.0701000 1.0000000
|
|
F 1
|
|
1 41.5690000 1.0000000
|
|
F 1
|
|
1 11.6930000 1.0000000
|
|
F 1
|
|
1 2.0060000 1.0000000
|
|
F 1
|
|
1 0.8380000 1.0000000
|
|
F 1
|
|
1 0.3500000 1.0000000
|
|
F 1
|
|
1 0.1380000 1.0000000
|
|
G 1
|
|
1 32.7800000 1.0000000
|
|
G 1
|
|
1 1.7530000 1.0000000
|
|
G 1
|
|
1 0.6780000 1.0000000
|
|
G 1
|
|
1 0.3190000 1.0000000
|
|
H 1
|
|
1 1.2590000 1.0000000
|
|
H 1
|
|
1 0.5860000 1.0000000
|
|
|
|
NITROGEN
|
|
S 14
|
|
1 129200.0000000 0.0000250
|
|
2 19350.0000000 0.0001970
|
|
3 4404.0000000 0.0010320
|
|
4 1248.0000000 0.0043250
|
|
5 408.0000000 0.0153800
|
|
6 148.2000000 0.0468670
|
|
7 58.5000000 0.1201160
|
|
8 24.5900000 0.2456950
|
|
9 10.8100000 0.3613790
|
|
10 4.8820000 0.2872830
|
|
11 2.1950000 0.0701710
|
|
12 0.8715000 0.0018310
|
|
13 0.3504000 0.0008350
|
|
14 0.1397000 -0.0000060
|
|
S 14
|
|
1 129200.0000000 -0.0000060
|
|
2 19350.0000000 -0.0000430
|
|
3 4404.0000000 -0.0002270
|
|
4 1248.0000000 -0.0009580
|
|
5 408.0000000 -0.0034160
|
|
6 148.2000000 -0.0106670
|
|
7 58.5000000 -0.0282790
|
|
8 24.5900000 -0.0640200
|
|
9 10.8100000 -0.1139320
|
|
10 4.8820000 -0.1469950
|
|
11 2.1950000 -0.0072510
|
|
12 0.8715000 0.3661830
|
|
13 0.3504000 0.5479080
|
|
14 0.1397000 0.2166450
|
|
S 1
|
|
1 143.0130000 1.0000000
|
|
S 1
|
|
1 63.0850000 1.0000000
|
|
S 1
|
|
1 27.8270000 1.0000000
|
|
S 1
|
|
1 12.2750000 1.0000000
|
|
S 1
|
|
1 2.1950000 1.0000000
|
|
S 1
|
|
1 0.8715000 1.0000000
|
|
S 1
|
|
1 0.3504000 1.0000000
|
|
S 1
|
|
1 0.1397000 1.0000000
|
|
S 1
|
|
1 0.0518000 1.0000000
|
|
P 8
|
|
1 147.0000000 0.0008920
|
|
2 34.7600000 0.0070820
|
|
3 11.0000000 0.0328160
|
|
4 3.9950000 0.1082090
|
|
5 1.5870000 0.2480940
|
|
6 0.6533000 0.3745130
|
|
7 0.2686000 0.3484140
|
|
8 0.1067000 0.1283400
|
|
P 1
|
|
1 173.4250000 1.0000000
|
|
P 1
|
|
1 68.6560000 1.0000000
|
|
P 1
|
|
1 27.1800000 1.0000000
|
|
P 1
|
|
1 10.7600000 1.0000000
|
|
P 1
|
|
1 1.5870000 1.0000000
|
|
P 1
|
|
1 0.6533000 1.0000000
|
|
P 1
|
|
1 0.2686000 1.0000000
|
|
P 1
|
|
1 0.1067000 1.0000000
|
|
P 1
|
|
1 0.0369000 1.0000000
|
|
D 1
|
|
1 108.6850000 1.0000000
|
|
D 1
|
|
1 39.0810000 1.0000000
|
|
D 1
|
|
1 14.0530000 1.0000000
|
|
D 1
|
|
1 4.6470000 1.0000000
|
|
D 1
|
|
1 1.8130000 1.0000000
|
|
D 1
|
|
1 0.7070000 1.0000000
|
|
D 1
|
|
1 0.2760000 1.0000000
|
|
D 1
|
|
1 0.0971000 1.0000000
|
|
F 1
|
|
1 52.6900000 1.0000000
|
|
F 1
|
|
1 14.3570000 1.0000000
|
|
F 1
|
|
1 2.9420000 1.0000000
|
|
F 1
|
|
1 1.2040000 1.0000000
|
|
F 1
|
|
1 0.4930000 1.0000000
|
|
F 1
|
|
1 0.1920000 1.0000000
|
|
G 1
|
|
1 41.1200000 1.0000000
|
|
G 1
|
|
1 2.5110000 1.0000000
|
|
G 1
|
|
1 0.9420000 1.0000000
|
|
G 1
|
|
1 0.4360000 1.0000000
|
|
H 1
|
|
1 1.7680000 1.0000000
|
|
H 1
|
|
1 0.7880000 1.0000000
|
|
|
|
OXYGEN
|
|
S 14
|
|
1 164200.0000000 0.0000260
|
|
2 24590.0000000 0.0002050
|
|
3 5592.0000000 0.0010760
|
|
4 1582.0000000 0.0045220
|
|
5 516.1000000 0.0161080
|
|
6 187.2000000 0.0490850
|
|
7 73.9300000 0.1248570
|
|
8 31.2200000 0.2516860
|
|
9 13.8100000 0.3624200
|
|
10 6.2560000 0.2790510
|
|
11 2.7760000 0.0635520
|
|
12 1.1380000 0.0010630
|
|
13 0.4600000 0.0011440
|
|
14 0.1829000 -0.0000400
|
|
S 14
|
|
1 164200.0000000 -0.0000060
|
|
2 24590.0000000 -0.0000460
|
|
3 5592.0000000 -0.0002440
|
|
4 1582.0000000 -0.0010310
|
|
5 516.1000000 -0.0036880
|
|
6 187.2000000 -0.0115140
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|
7 73.9300000 -0.0304350
|
|
8 31.2200000 -0.0681470
|
|
9 13.8100000 -0.1203680
|
|
10 6.2560000 -0.1482600
|
|
11 2.7760000 0.0099050
|
|
12 1.1380000 0.3842860
|
|
13 0.4600000 0.5368050
|
|
14 0.1829000 0.2026870
|
|
S 1
|
|
1 188.6200000 1.0000000
|
|
S 1
|
|
1 82.2590000 1.0000000
|
|
S 1
|
|
1 35.8740000 1.0000000
|
|
S 1
|
|
1 15.6450000 1.0000000
|
|
S 1
|
|
1 2.7760000 1.0000000
|
|
S 1
|
|
1 1.1380000 1.0000000
|
|
S 1
|
|
1 0.4600000 1.0000000
|
|
S 1
|
|
1 0.1829000 1.0000000
|
|
S 1
|
|
1 0.0655000 1.0000000
|
|
P 8
|
|
1 195.5000000 0.0009180
|
|
2 46.1600000 0.0073880
|
|
3 14.5800000 0.0349580
|
|
4 5.2960000 0.1154310
|
|
5 2.0940000 0.2568030
|
|
6 0.8471000 0.3739380
|
|
7 0.3368000 0.3434470
|
|
8 0.1285000 0.1297060
|
|
P 1
|
|
1 225.6300000 1.0000000
|
|
P 1
|
|
1 89.4290000 1.0000000
|
|
P 1
|
|
1 35.4460000 1.0000000
|
|
P 1
|
|
1 14.0490000 1.0000000
|
|
P 1
|
|
1 2.0940000 1.0000000
|
|
P 1
|
|
1 0.8471000 1.0000000
|
|
P 1
|
|
1 0.3368000 1.0000000
|
|
P 1
|
|
1 0.1285000 1.0000000
|
|
P 1
|
|
1 0.0446000 1.0000000
|
|
D 1
|
|
1 134.0560000 1.0000000
|
|
D 1
|
|
1 47.3200000 1.0000000
|
|
D 1
|
|
1 16.7030000 1.0000000
|
|
D 1
|
|
1 5.8790000 1.0000000
|
|
D 1
|
|
1 2.3070000 1.0000000
|
|
D 1
|
|
1 0.9050000 1.0000000
|
|
D 1
|
|
1 0.3550000 1.0000000
|
|
D 1
|
|
1 0.1310000 1.0000000
|
|
F 1
|
|
1 65.5460000 1.0000000
|
|
F 1
|
|
1 17.3540000 1.0000000
|
|
F 1
|
|
1 4.0160000 1.0000000
|
|
F 1
|
|
1 1.5540000 1.0000000
|
|
F 1
|
|
1 0.6010000 1.0000000
|
|
F 1
|
|
1 0.2370000 1.0000000
|
|
G 1
|
|
1 48.5780000 1.0000000
|
|
G 1
|
|
1 3.3500000 1.0000000
|
|
G 1
|
|
1 1.1890000 1.0000000
|
|
G 1
|
|
1 0.5170000 1.0000000
|
|
H 1
|
|
1 2.3190000 1.0000000
|
|
H 1
|
|
1 1.0240000 1.0000000
|
|
|
|
FLUORINE
|
|
S 14
|
|
1 211400.0000000 0.0000260
|
|
2 31660.0000000 0.0002010
|
|
3 7202.0000000 0.0010560
|
|
4 2040.0000000 0.0044320
|
|
5 666.4000000 0.0157660
|
|
6 242.0000000 0.0481120
|
|
7 95.5300000 0.1232320
|
|
8 40.2300000 0.2515190
|
|
9 17.7200000 0.3645250
|
|
10 8.0050000 0.2797660
|
|
11 3.5380000 0.0635450
|
|
12 1.4580000 0.0011110
|
|
13 0.5887000 0.0012580
|
|
14 0.2324000 -0.0000350
|
|
S 14
|
|
1 211400.0000000 -0.0000060
|
|
2 31660.0000000 -0.0000470
|
|
3 7202.0000000 -0.0002440
|
|
4 2040.0000000 -0.0010310
|
|
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
|
|
11 3.5380000 0.0164600
|
|
12 1.4580000 0.3925500
|
|
13 0.5887000 0.5321640
|
|
14 0.2324000 0.1965240
|
|
S 1
|
|
1 228.8240000 1.0000000
|
|
S 1
|
|
1 101.3390000 1.0000000
|
|
S 1
|
|
1 44.8800000 1.0000000
|
|
S 1
|
|
1 19.8760000 1.0000000
|
|
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 0.0806000 1.0000000
|
|
P 8
|
|
1 241.9000000 0.0010020
|
|
2 57.1700000 0.0080540
|
|
3 18.1300000 0.0380480
|
|
4 6.6240000 0.1237790
|
|
5 2.6220000 0.2660600
|
|
6 1.0570000 0.3717960
|
|
7 0.4176000 0.3328900
|
|
8 0.1574000 0.1284910
|
|
P 1
|
|
1 277.9380000 1.0000000
|
|
P 1
|
|
1 110.1620000 1.0000000
|
|
P 1
|
|
1 43.6630000 1.0000000
|
|
P 1
|
|
1 17.3060000 1.0000000
|
|
P 1
|
|
1 2.6220000 1.0000000
|
|
P 1
|
|
1 1.0570000 1.0000000
|
|
P 1
|
|
1 0.4176000 1.0000000
|
|
P 1
|
|
1 0.1574000 1.0000000
|
|
P 1
|
|
1 0.0550000 1.0000000
|
|
D 1
|
|
1 170.8900000 1.0000000
|
|
D 1
|
|
1 60.9550000 1.0000000
|
|
D 1
|
|
1 21.7310000 1.0000000
|
|
D 1
|
|
1 7.7600000 1.0000000
|
|
D 1
|
|
1 3.0320000 1.0000000
|
|
D 1
|
|
1 1.1850000 1.0000000
|
|
D 1
|
|
1 0.4630000 1.0000000
|
|
D 1
|
|
1 0.1720000 1.0000000
|
|
F 1
|
|
1 82.2900000 1.0000000
|
|
F 1
|
|
1 22.3370000 1.0000000
|
|
F 1
|
|
1 5.3980000 1.0000000
|
|
F 1
|
|
1 2.0780000 1.0000000
|
|
F 1
|
|
1 0.8000000 1.0000000
|
|
F 1
|
|
1 0.3310000 1.0000000
|
|
G 1
|
|
1 49.7270000 1.0000000
|
|
G 1
|
|
1 4.3380000 1.0000000
|
|
G 1
|
|
1 1.5130000 1.0000000
|
|
G 1
|
|
1 0.6630000 1.0000000
|
|
H 1
|
|
1 2.9950000 1.0000000
|
|
H 1
|
|
1 1.3260000 1.0000000
|
|
|
|
NEON
|
|
S 14
|
|
1 262700.0000000 0.0000260
|
|
2 39350.0000000 0.0002000
|
|
3 8955.0000000 0.0010500
|
|
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
|
|
11 4.3270000 0.0616510
|
|
12 1.8040000 0.0009340
|
|
13 0.7288000 0.0013670
|
|
14 0.2867000 -0.0000380
|
|
S 14
|
|
1 262700.0000000 -0.0000060
|
|
2 39350.0000000 -0.0000470
|
|
3 8955.0000000 -0.0002470
|
|
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
|
|
11 4.3270000 0.0246660
|
|
12 1.8040000 0.3996120
|
|
13 0.7288000 0.5266160
|
|
14 0.2867000 0.1908540
|
|
S 1
|
|
1 276.5710000 1.0000000
|
|
S 1
|
|
1 122.9750000 1.0000000
|
|
S 1
|
|
1 54.6800000 1.0000000
|
|
S 1
|
|
1 24.3130000 1.0000000
|
|
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 0.0957000 1.0000000
|
|
P 8
|
|
1 299.1000000 0.0010380
|
|
2 70.7300000 0.0083750
|
|
3 22.4800000 0.0396930
|
|
4 8.2460000 0.1280560
|
|
5 3.2690000 0.2703250
|
|
6 1.3150000 0.3709630
|
|
7 0.5158000 0.3284990
|
|
8 0.1918000 0.1275880
|
|
P 1
|
|
1 341.4140000 1.0000000
|
|
P 1
|
|
1 135.4280000 1.0000000
|
|
P 1
|
|
1 53.7200000 1.0000000
|
|
P 1
|
|
1 21.3090000 1.0000000
|
|
P 1
|
|
1 3.2690000 1.0000000
|
|
P 1
|
|
1 1.3150000 1.0000000
|
|
P 1
|
|
1 0.5158000 1.0000000
|
|
P 1
|
|
1 0.1918000 1.0000000
|
|
P 1
|
|
1 0.0654000 1.0000000
|
|
D 1
|
|
1 212.1760000 1.0000000
|
|
D 1
|
|
1 75.7500000 1.0000000
|
|
D 1
|
|
1 27.0440000 1.0000000
|
|
D 1
|
|
1 9.8370000 1.0000000
|
|
D 1
|
|
1 3.8440000 1.0000000
|
|
D 1
|
|
1 1.5020000 1.0000000
|
|
D 1
|
|
1 0.5870000 1.0000000
|
|
D 1
|
|
1 0.2130000 1.0000000
|
|
F 1
|
|
1 102.5860000 1.0000000
|
|
F 1
|
|
1 28.0290000 1.0000000
|
|
F 1
|
|
1 7.0900000 1.0000000
|
|
F 1
|
|
1 2.7380000 1.0000000
|
|
F 1
|
|
1 1.0570000 1.0000000
|
|
F 1
|
|
1 0.4250000 1.0000000
|
|
G 1
|
|
1 38.7940000 1.0000000
|
|
G 1
|
|
1 5.4600000 1.0000000
|
|
G 1
|
|
1 1.8800000 1.0000000
|
|
G 1
|
|
1 0.8090000 1.0000000
|
|
H 1
|
|
1 3.7760000 1.0000000
|
|
H 1
|
|
1 1.6280000 1.0000000
|
|
|
|
SODIUM
|
|
S 19
|
|
1 1224000.0000000 0.00000500
|
|
2 183200.0000000 0.00003700
|
|
3 41700.0000000 0.00019600
|
|
4 11810.0000000 0.00082700
|
|
5 3853.0000000 0.00300300
|
|
6 1391.0000000 0.00970300
|
|
7 542.5000000 0.02823400
|
|
8 224.9000000 0.07320600
|
|
9 97.9300000 0.16289700
|
|
10 44.3100000 0.28870800
|
|
11 20.6500000 0.34682900
|
|
12 9.7290000 0.20686500
|
|
13 4.2280000 0.03280100
|
|
14 1.9690000 -0.00064800
|
|
15 0.8890000 0.00145900
|
|
16 0.3964000 -0.00017800
|
|
17 0.0699300 0.00009100
|
|
18 0.0328900 -0.00008300
|
|
19 0.0161200 0.00002900
|
|
S 19
|
|
1 1224000.0000000 -0.00000100
|
|
2 183200.0000000 -0.00000900
|
|
3 41700.0000000 -0.00004800
|
|
4 11810.0000000 -0.00020200
|
|
5 3853.0000000 -0.00073600
|
|
6 1391.0000000 -0.00238700
|
|
7 542.5000000 -0.00705000
|
|
8 224.9000000 -0.01878600
|
|
9 97.9300000 -0.04461500
|
|
10 44.3100000 -0.08977400
|
|
11 20.6500000 -0.14294000
|
|
12 9.7290000 -0.12431500
|
|
13 4.2280000 0.09996500
|
|
14 1.9690000 0.41708000
|
|
15 0.8890000 0.47512300
|
|
16 0.3964000 0.16326800
|
|
17 0.0699300 0.00309500
|
|
18 0.0328900 -0.00155300
|
|
19 0.0161200 0.00055800
|
|
S 18
|
|
1 183200.0000000 0.00000100
|
|
2 41700.0000000 0.00000700
|
|
3 11810.0000000 0.00003000
|
|
4 3853.0000000 0.00011100
|
|
5 1391.0000000 0.00035900
|
|
6 542.5000000 0.00106300
|
|
7 224.9000000 0.00282700
|
|
8 97.9300000 0.00676700
|
|
9 44.3100000 0.01364800
|
|
10 20.6500000 0.02228100
|
|
11 9.7290000 0.01960100
|
|
12 4.2280000 -0.01677100
|
|
13 1.9690000 -0.07737300
|
|
14 0.8890000 -0.11350100
|
|
15 0.3964000 -0.13913000
|
|
16 0.0699300 0.44008300
|
|
17 0.0328900 0.53895200
|
|
18 0.0161200 0.13388900
|
|
S 1
|
|
1 157.4890000 1.00000000
|
|
S 1
|
|
1 27.9270000 1.0000000
|
|
S 1
|
|
1 4.9520000 1.0000000
|
|
S 1
|
|
1 0.8780000 1.0000000
|
|
S 1
|
|
1 0.3964000 1.0000000
|
|
S 1
|
|
1 0.0699300 1.0000000
|
|
S 1
|
|
1 0.0328900 1.0000000
|
|
S 1
|
|
1 0.0161200 1.0000000
|
|
S 1
|
|
1 5.100000E-03 1.0000000
|
|
P 12
|
|
1 413.4000000 0.00090800
|
|
2 97.9800000 0.00741800
|
|
3 31.3700000 0.03574600
|
|
4 11.6200000 0.11852000
|
|
5 4.6710000 0.26140300
|
|
6 1.9180000 0.37839500
|
|
7 0.7775000 0.33463200
|
|
8 0.3013000 0.12684400
|
|
9 0.2275000 -0.01471200
|
|
10 0.0752700 0.00568600
|
|
11 0.0312600 -0.00171000
|
|
12 0.0134200 0.00054700
|
|
P 12
|
|
1 413.4000000 -0.00009000
|
|
2 97.9800000 -0.00073900
|
|
3 31.3700000 -0.00357300
|
|
4 11.6200000 -0.01201400
|
|
5 4.6710000 -0.02671800
|
|
6 1.9180000 -0.03927500
|
|
7 0.7775000 -0.03760800
|
|
8 0.3013000 -0.04332300
|
|
9 0.2275000 0.05180000
|
|
10 0.0752700 0.26019400
|
|
11 0.0312600 0.54968100
|
|
12 0.0134200 0.28187200
|
|
P 1
|
|
1 9.8690000 1.0000000
|
|
P 1
|
|
1 4.4140000 1.0000000
|
|
P 1
|
|
1 1.9740000 1.0000000
|
|
P 1
|
|
1 0.8830000 1.0000000
|
|
P 1
|
|
1 0.2275000 1.0000000
|
|
P 1
|
|
1 0.0752700 1.0000000
|
|
P 1
|
|
1 0.0312600 1.0000000
|
|
P 1
|
|
1 0.0134200 1.0000000
|
|
P 1
|
|
1 5.500000E-03 1.0000000
|
|
D 1
|
|
1 14.4010000 1.0000000
|
|
D 1
|
|
1 6.1840000 1.0000000
|
|
D 1
|
|
1 2.6560000 1.0000000
|
|
D 1
|
|
1 1.1400000 1.0000000
|
|
D 1
|
|
1 0.2734000 1.0000000
|
|
D 1
|
|
1 0.1538000 1.0000000
|
|
D 1
|
|
1 0.0865000 1.0000000
|
|
D 1
|
|
1 0.0487000 1.0000000
|
|
D 1
|
|
1 2.290000E-02 1.0000000
|
|
F 1
|
|
1 10.5240000 1.0000000
|
|
F 1
|
|
1 4.4050000 1.0000000
|
|
F 1
|
|
1 1.8440000 1.0000000
|
|
F 1
|
|
1 0.4000000 1.0000000
|
|
F 1
|
|
1 0.1912000 1.0000000
|
|
F 1
|
|
1 0.1036000 1.0000000
|
|
F 1
|
|
1 4.140000E-02 1.0000000
|
|
G 1
|
|
1 7.3260000 1.0000000
|
|
G 1
|
|
1 2.7270000 1.0000000
|
|
G 1
|
|
1 0.4250000 1.0000000
|
|
G 1
|
|
1 0.1722000 1.0000000
|
|
G 1
|
|
1 7.320000E-02 1.0000000
|
|
H 1
|
|
1 5.1330000 1.0000000
|
|
H 1
|
|
1 0.2000000 1.0000000
|
|
H 1
|
|
1 1.048000E-01 1.0000000
|
|
|
|
MAGNESIUM
|
|
S 20
|
|
1 2968000.0000000 0.197177E-05
|
|
2 444300.0000000 0.153362E-04
|
|
3 101100.0000000 0.806852E-04
|
|
4 28640.0000000 0.340771E-03
|
|
5 9343.0000000 0.124194E-02
|
|
6 3373.0000000 0.404124E-02
|
|
7 1316.0000000 0.119797E-01
|
|
8 545.8000000 0.324253E-01
|
|
9 238.1000000 0.789332E-01
|
|
10 108.2000000 0.166575E+00
|
|
11 50.8000000 0.282871E+00
|
|
12 24.4800000 0.331890E+00
|
|
13 11.9300000 0.203287E+00
|
|
14 5.5430000 0.382897E-01
|
|
15 2.6750000 0.308916E-03
|
|
16 1.2630000 0.138907E-02
|
|
17 0.5883000 -0.136159E-03
|
|
18 0.1496000 0.855322E-04
|
|
19 0.0670000 -0.569102E-04
|
|
20 0.0295200 0.177259E-04
|
|
S 20
|
|
1 2968000.0000000 -0.498160E-06
|
|
2 444300.0000000 -0.387563E-05
|
|
3 101100.0000000 -0.203854E-04
|
|
4 28640.0000000 -0.861659E-04
|
|
5 9343.0000000 -0.314176E-03
|
|
6 3373.0000000 -0.102577E-02
|
|
7 1316.0000000 -0.305816E-02
|
|
8 545.8000000 -0.841063E-02
|
|
9 238.1000000 -0.211202E-01
|
|
10 108.2000000 -0.476882E-01
|
|
11 50.8000000 -0.924119E-01
|
|
12 24.4800000 -0.142548E+00
|
|
13 11.9300000 -0.126168E+00
|
|
14 5.5430000 0.715282E-01
|
|
15 2.6750000 0.383039E+00
|
|
16 1.2630000 0.490133E+00
|
|
17 0.5883000 0.204381E+00
|
|
18 0.1496000 0.702231E-02
|
|
19 0.0670000 -0.267874E-02
|
|
20 0.0295200 0.693690E-03
|
|
S 20
|
|
1 2968000.0000000 0.960175E-07
|
|
2 444300.0000000 0.746164E-06
|
|
3 101100.0000000 0.393119E-05
|
|
4 28640.0000000 0.165812E-04
|
|
5 9343.0000000 0.606257E-04
|
|
6 3373.0000000 0.197322E-03
|
|
7 1316.0000000 0.590881E-03
|
|
8 545.8000000 0.161904E-02
|
|
9 238.1000000 0.409756E-02
|
|
10 108.2000000 0.922989E-02
|
|
11 50.8000000 0.182168E-01
|
|
12 24.4800000 0.282884E-01
|
|
13 11.9300000 0.265059E-01
|
|
14 5.5430000 -0.172053E-01
|
|
15 2.6750000 -0.885917E-01
|
|
16 1.2630000 -0.163871E+00
|
|
17 0.5883000 -0.159506E+00
|
|
18 0.1496000 0.321715E+00
|
|
19 0.0670000 0.591373E+00
|
|
20 0.0295200 0.236866E+00
|
|
S 1
|
|
1 14.3960000 1.0000000
|
|
S 1
|
|
1 8.1290000 1.0000000
|
|
S 1
|
|
1 4.5900000 1.0000000
|
|
S 1
|
|
1 2.5920000 1.0000000
|
|
S 1
|
|
1 0.5883000 1.0000000
|
|
S 1
|
|
1 0.1496000 1.0000000
|
|
S 1
|
|
1 0.0670000 1.0000000
|
|
S 1
|
|
1 0.0295200 1.0000000
|
|
S 1
|
|
1 1.080000E-02 1.0000000
|
|
P 14
|
|
1 1441.0000000 0.152407E-03
|
|
2 341.4000000 0.132764E-02
|
|
3 110.7000000 0.721937E-02
|
|
4 41.9700000 0.285205E-01
|
|
5 17.4900000 0.865346E-01
|
|
6 7.7530000 0.194950E+00
|
|
7 3.5340000 0.312051E+00
|
|
8 1.6140000 0.348476E+00
|
|
9 0.7299000 0.218886E+00
|
|
10 0.3029000 0.435579E-01
|
|
11 0.1583000 -0.373747E-02
|
|
12 0.0819000 0.305123E-02
|
|
13 0.0412300 -0.866922E-03
|
|
14 0.0198800 0.230517E-03
|
|
P 14
|
|
1 1441.0000000 -0.241031E-04
|
|
2 341.4000000 -0.210809E-03
|
|
3 110.7000000 -0.114530E-02
|
|
4 41.9700000 -0.456417E-02
|
|
5 17.4900000 -0.139603E-01
|
|
6 7.7530000 -0.321105E-01
|
|
7 3.5340000 -0.516217E-01
|
|
8 1.6140000 -0.613713E-01
|
|
9 0.7299000 -0.442465E-01
|
|
10 0.3029000 0.523191E-01
|
|
11 0.1583000 0.221692E+00
|
|
12 0.0819000 0.395255E+00
|
|
13 0.0412300 0.364078E+00
|
|
14 0.0198800 0.977952E-01
|
|
P 1
|
|
1 67.7730000 1.0000000
|
|
P 1
|
|
1 24.8870000 1.0000000
|
|
P 1
|
|
1 9.1390000 1.0000000
|
|
P 1
|
|
1 3.3560000 1.0000000
|
|
P 1
|
|
1 0.1583000 1.0000000
|
|
P 1
|
|
1 0.0819000 1.0000000
|
|
P 1
|
|
1 0.0412300 1.0000000
|
|
P 1
|
|
1 0.0198800 1.0000000
|
|
P 1
|
|
1 7.100000E-03 1.0000000
|
|
D 1
|
|
1 24.823000 1.0000000
|
|
D 1
|
|
1 11.820000 1.0000000
|
|
D 1
|
|
1 5.6290000 1.0000000
|
|
D 1
|
|
1 2.3030000 1.0000000
|
|
D 1
|
|
1 1.1710000 1.0000000
|
|
D 1
|
|
1 0.5320000 1.0000000
|
|
D 1
|
|
1 0.2420000 1.0000000
|
|
D 1
|
|
1 0.1100000 1.0000000
|
|
D 1
|
|
1 3.710000E-02 1.0000000
|
|
F 1
|
|
1 13.0000000 1.0000000
|
|
F 1
|
|
1 5.4710000 1.0000000
|
|
F 1
|
|
1 2.3030000 1.0000000
|
|
F 1
|
|
1 0.4480000 1.0000000
|
|
F 1
|
|
1 0.2640000 1.0000000
|
|
F 1
|
|
1 0.1550000 1.0000000
|
|
F 1
|
|
1 5.790000E-02 1.0000000
|
|
G 1
|
|
1 9.3890000 1.0000000
|
|
G 1
|
|
1 3.5300000 1.0000000
|
|
G 1
|
|
1 0.4440000 1.0000000
|
|
G 1
|
|
1 0.2400000 1.0000000
|
|
G 1
|
|
1 9.470000E-02 1.0000000
|
|
H 1
|
|
1 6.7210000 1.0000000
|
|
H 1
|
|
1 0.3750000 1.0000000
|
|
H 1
|
|
1 1.577000E-01 1.0000000
|
|
|
|
ALUMINUM
|
|
S 11
|
|
1 3269000.0000000 0.0000021
|
|
2 489400.0000000 0.0000166
|
|
3 111400.0000000 0.0000875
|
|
4 31560.0000000 0.0003690
|
|
5 10320.0000000 0.0013390
|
|
6 3731.0000000 0.0043564
|
|
7 1456.0000000 0.0128955
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SULFUR
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CHLORINE
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ARGON
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|
1 7401000.0000000 0.0000018
|
|
2 1108000.0000000 0.0000136
|
|
3 252100.0000000 0.0000716
|
|
4 71380.0000000 0.0003030
|
|
5 23260.0000000 0.0011061
|
|
6 8390.0000000 0.0036067
|
|
7 3271.0000000 0.0107132
|
|
8 1357.0000000 0.0291068
|
|
9 592.0000000 0.0716601
|
|
10 269.1000000 0.1541405
|
|
11 126.5000000 0.2704171
|
|
S 11
|
|
1 7401000.0000000 -0.0000005
|
|
2 1108000.0000000 -0.0000039
|
|
3 252100.0000000 -0.0000203
|
|
4 71380.0000000 -0.0000861
|
|
5 23260.0000000 -0.0003144
|
|
6 8390.0000000 -0.0010284
|
|
7 3271.0000000 -0.0030727
|
|
8 1357.0000000 -0.0084753
|
|
9 592.0000000 -0.0215201
|
|
10 269.1000000 -0.0494493
|
|
11 126.5000000 -0.0987759
|
|
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 0.0002320
|
|
2 693.5000000 0.0020233
|
|
3 224.7000000 0.0110340
|
|
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 76.8080000 1.0000000
|
|
D 1
|
|
1 38.7370000 1.0000000
|
|
D 1
|
|
1 19.5370000 1.0000000
|
|
D 1
|
|
1 9.8530000 1.0000000
|
|
D 1
|
|
1 4.7760000 1.0000000
|
|
D 1
|
|
1 1.9170000 1.0000000
|
|
D 1
|
|
1 0.7700000 1.0000000
|
|
D 1
|
|
1 0.3090000 1.0000000
|
|
D 1
|
|
1 0.1210000 1.0000000
|
|
F 1
|
|
1 35.8730000 1.0000000
|
|
F 1
|
|
1 15.1400000 1.0000000
|
|
F 1
|
|
1 6.3900000 1.0000000
|
|
F 1
|
|
1 1.6680000 1.0000000
|
|
F 1
|
|
1 0.8250000 1.0000000
|
|
F 1
|
|
1 0.4080000 1.0000000
|
|
F 1
|
|
1 0.2090000 1.0000000
|
|
G 1
|
|
1 26.5600000 1.0000000
|
|
G 1
|
|
1 10.3060000 1.0000000
|
|
G 1
|
|
1 1.5620000 1.0000000
|
|
G 1
|
|
1 0.6650000 1.0000000
|
|
G 1
|
|
1 0.3340000 1.0000000
|
|
H 1
|
|
1 21.1040000 1.0000000
|
|
H 1
|
|
1 1.2640000 1.0000000
|
|
H 1
|
|
1 0.7420000 1.0000000
|
|
$END |