mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-04-30 12:24:49 +02:00
1224 lines
25 KiB
Plaintext
1224 lines
25 KiB
Plaintext
rank_basis_nucleus_index 1
|
|
dims_basis_nucleus_index 0 5
|
|
rank_basis_nucleus_shell_num 1
|
|
dims_basis_nucleus_shell_num 0 5
|
|
rank_basis_shell_ang_mom 1
|
|
dims_basis_shell_ang_mom 0 72
|
|
rank_basis_shell_prim_num 1
|
|
dims_basis_shell_prim_num 0 72
|
|
rank_basis_shell_factor 1
|
|
dims_basis_shell_factor 0 72
|
|
rank_basis_shell_prim_index 1
|
|
dims_basis_shell_prim_index 0 72
|
|
rank_basis_exponent 1
|
|
dims_basis_exponent 0 297
|
|
rank_basis_coefficient 1
|
|
dims_basis_coefficient 0 297
|
|
rank_basis_prim_factor 1
|
|
dims_basis_prim_factor 0 297
|
|
basis_num_isSet 1
|
|
basis_num 72
|
|
basis_prim_num_isSet 1
|
|
basis_prim_num 297
|
|
len_basis_type 9
|
|
basis_type
|
|
Gaussian
|
|
basis_nucleus_index
|
|
0
|
|
14
|
|
23
|
|
37
|
|
53
|
|
basis_nucleus_shell_num
|
|
14
|
|
9
|
|
14
|
|
16
|
|
19
|
|
basis_shell_ang_mom
|
|
0
|
|
0
|
|
0
|
|
0
|
|
0
|
|
1
|
|
1
|
|
1
|
|
1
|
|
2
|
|
2
|
|
2
|
|
3
|
|
3
|
|
0
|
|
0
|
|
0
|
|
0
|
|
1
|
|
1
|
|
1
|
|
2
|
|
2
|
|
0
|
|
0
|
|
0
|
|
0
|
|
0
|
|
1
|
|
1
|
|
1
|
|
1
|
|
2
|
|
2
|
|
2
|
|
3
|
|
3
|
|
0
|
|
0
|
|
0
|
|
0
|
|
0
|
|
0
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
2
|
|
2
|
|
2
|
|
3
|
|
3
|
|
0
|
|
0
|
|
0
|
|
0
|
|
0
|
|
0
|
|
0
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
2
|
|
2
|
|
2
|
|
2
|
|
3
|
|
3
|
|
basis_shell_prim_num
|
|
10
|
|
10
|
|
1
|
|
1
|
|
1
|
|
5
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
5
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
10
|
|
10
|
|
1
|
|
1
|
|
1
|
|
5
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
15
|
|
15
|
|
15
|
|
1
|
|
1
|
|
1
|
|
9
|
|
9
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
20
|
|
20
|
|
20
|
|
20
|
|
1
|
|
1
|
|
1
|
|
13
|
|
13
|
|
13
|
|
1
|
|
1
|
|
1
|
|
8
|
|
1
|
|
1
|
|
1
|
|
1
|
|
1
|
|
basis_shell_factor
|
|
9.9999973955019195e-01
|
|
9.9999948164842034e-01
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
9.9999988433389075e-01
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
9.9999987099802978e-01
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000003329718290e+00
|
|
9.9999960082942796e-01
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000001505760103e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000001377180723e+00
|
|
1.0000006774541159e+00
|
|
1.0000004599473751e+00
|
|
1.0000000000000000e+00
|
|
9.9999999999999978e-01
|
|
1.0000000000000002e+00
|
|
1.0000001247454504e+00
|
|
9.9999961822164696e-01
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000113376262e+00
|
|
1.0000000286660458e+00
|
|
1.0000000635824542e+00
|
|
9.9999996938208535e-01
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
9.9999996200497898e-01
|
|
9.9999999565418651e-01
|
|
9.9999992898885293e-01
|
|
1.0000000000000002e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
9.9999997970932619e-01
|
|
1.0000000000000000e+00
|
|
1.0000000000000000e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
1.0000000000000002e+00
|
|
basis_shell_prim_index
|
|
0
|
|
10
|
|
20
|
|
21
|
|
22
|
|
23
|
|
28
|
|
29
|
|
30
|
|
31
|
|
32
|
|
33
|
|
34
|
|
35
|
|
36
|
|
41
|
|
42
|
|
43
|
|
44
|
|
45
|
|
46
|
|
47
|
|
48
|
|
49
|
|
59
|
|
69
|
|
70
|
|
71
|
|
72
|
|
77
|
|
78
|
|
79
|
|
80
|
|
81
|
|
82
|
|
83
|
|
84
|
|
85
|
|
100
|
|
115
|
|
130
|
|
131
|
|
132
|
|
133
|
|
142
|
|
151
|
|
152
|
|
153
|
|
154
|
|
155
|
|
156
|
|
157
|
|
158
|
|
159
|
|
179
|
|
199
|
|
219
|
|
239
|
|
240
|
|
241
|
|
242
|
|
255
|
|
268
|
|
281
|
|
282
|
|
283
|
|
284
|
|
292
|
|
293
|
|
294
|
|
295
|
|
296
|
|
basis_exponent
|
|
8.2360000000000000e+03
|
|
1.2350000000000000e+03
|
|
2.8080000000000001e+02
|
|
7.9269999999999996e+01
|
|
2.5590000000000000e+01
|
|
8.9969999999999999e+00
|
|
3.3190000000000000e+00
|
|
9.0590000000000004e-01
|
|
3.6430000000000001e-01
|
|
1.2850000000000000e-01
|
|
8.2360000000000000e+03
|
|
1.2350000000000000e+03
|
|
2.8080000000000001e+02
|
|
7.9269999999999996e+01
|
|
2.5590000000000000e+01
|
|
8.9969999999999999e+00
|
|
3.3190000000000000e+00
|
|
9.0590000000000004e-01
|
|
3.6430000000000001e-01
|
|
1.2850000000000000e-01
|
|
9.0590000000000004e-01
|
|
1.2850000000000000e-01
|
|
4.4019999999999997e-02
|
|
1.8710000000000001e+01
|
|
4.1330000000000000e+00
|
|
1.2000000000000000e+00
|
|
3.8269999999999998e-01
|
|
1.2089999999999999e-01
|
|
3.8269999999999998e-01
|
|
1.2089999999999999e-01
|
|
3.5690000000000000e-02
|
|
1.0970000000000000e+00
|
|
3.1800000000000000e-01
|
|
1.0000000000000001e-01
|
|
7.6100000000000001e-01
|
|
2.6800000000000002e-01
|
|
3.3869999999999997e+01
|
|
5.0949999999999998e+00
|
|
1.1590000000000000e+00
|
|
3.2579999999999998e-01
|
|
1.0270000000000000e-01
|
|
3.2579999999999998e-01
|
|
1.0270000000000000e-01
|
|
2.5260000000000001e-02
|
|
1.4070000000000000e+00
|
|
3.8800000000000001e-01
|
|
1.0199999999999999e-01
|
|
1.0569999999999999e+00
|
|
2.4700000000000000e-01
|
|
1.9500000000000000e+04
|
|
2.9230000000000000e+03
|
|
6.6450000000000000e+02
|
|
1.8750000000000000e+02
|
|
6.0619999999999997e+01
|
|
2.1420000000000002e+01
|
|
7.9500000000000002e+00
|
|
2.2570000000000001e+00
|
|
8.8149999999999995e-01
|
|
3.0409999999999998e-01
|
|
1.9500000000000000e+04
|
|
2.9230000000000000e+03
|
|
6.6450000000000000e+02
|
|
1.8750000000000000e+02
|
|
6.0619999999999997e+01
|
|
2.1420000000000002e+01
|
|
7.9500000000000002e+00
|
|
2.2570000000000001e+00
|
|
8.8149999999999995e-01
|
|
3.0409999999999998e-01
|
|
2.2570000000000001e+00
|
|
3.0409999999999998e-01
|
|
9.1579999999999995e-02
|
|
4.3880000000000003e+01
|
|
9.9260000000000002e+00
|
|
2.9300000000000002e+00
|
|
9.1320000000000001e-01
|
|
2.6719999999999999e-01
|
|
9.1320000000000001e-01
|
|
2.6719999999999999e-01
|
|
7.3609999999999995e-02
|
|
3.1070000000000002e+00
|
|
8.5499999999999998e-01
|
|
2.9199999999999998e-01
|
|
1.9170000000000000e+00
|
|
7.2399999999999998e-01
|
|
4.5610000000000000e+05
|
|
6.8330000000000000e+04
|
|
1.5550000000000000e+04
|
|
4.4050000000000000e+03
|
|
1.4390000000000000e+03
|
|
5.2039999999999998e+02
|
|
2.0309999999999999e+02
|
|
8.3959999999999994e+01
|
|
3.6200000000000003e+01
|
|
1.5830000000000000e+01
|
|
6.3339999999999996e+00
|
|
2.6940000000000000e+00
|
|
9.7680000000000000e-01
|
|
4.3130000000000002e-01
|
|
1.6250000000000001e-01
|
|
4.5610000000000000e+05
|
|
6.8330000000000000e+04
|
|
1.5550000000000000e+04
|
|
4.4050000000000000e+03
|
|
1.4390000000000000e+03
|
|
5.2039999999999998e+02
|
|
2.0309999999999999e+02
|
|
8.3959999999999994e+01
|
|
3.6200000000000003e+01
|
|
1.5830000000000000e+01
|
|
6.3339999999999996e+00
|
|
2.6940000000000000e+00
|
|
9.7680000000000000e-01
|
|
4.3130000000000002e-01
|
|
1.6250000000000001e-01
|
|
4.5610000000000000e+05
|
|
6.8330000000000000e+04
|
|
1.5550000000000000e+04
|
|
4.4050000000000000e+03
|
|
1.4390000000000000e+03
|
|
5.2039999999999998e+02
|
|
2.0309999999999999e+02
|
|
8.3959999999999994e+01
|
|
3.6200000000000003e+01
|
|
1.5830000000000000e+01
|
|
6.3339999999999996e+00
|
|
2.6940000000000000e+00
|
|
9.7680000000000000e-01
|
|
4.3130000000000002e-01
|
|
1.6250000000000001e-01
|
|
9.7680000000000000e-01
|
|
1.6250000000000001e-01
|
|
5.9100000000000000e-02
|
|
6.6329999999999995e+02
|
|
1.5680000000000001e+02
|
|
4.9979999999999997e+01
|
|
1.8420000000000002e+01
|
|
7.2400000000000002e+00
|
|
2.9220000000000002e+00
|
|
1.0220000000000000e+00
|
|
3.8179999999999997e-01
|
|
1.3009999999999999e-01
|
|
6.6329999999999995e+02
|
|
1.5680000000000001e+02
|
|
4.9979999999999997e+01
|
|
1.8420000000000002e+01
|
|
7.2400000000000002e+00
|
|
2.9220000000000002e+00
|
|
1.0220000000000000e+00
|
|
3.8179999999999997e-01
|
|
1.3009999999999999e-01
|
|
1.0220000000000000e+00
|
|
1.3009999999999999e-01
|
|
4.1900000000000000e-02
|
|
1.0460000000000000e+00
|
|
3.4399999999999997e-01
|
|
1.3500000000000001e-01
|
|
7.0599999999999996e-01
|
|
3.1200000000000000e-01
|
|
1.0639000000000000e+07
|
|
1.5934000000000000e+06
|
|
3.6261000000000000e+05
|
|
1.0270000000000000e+05
|
|
3.3501000000000000e+04
|
|
1.2093000000000000e+04
|
|
4.7158999999999996e+03
|
|
1.9555999999999999e+03
|
|
8.5261000000000001e+02
|
|
3.8767000000000002e+02
|
|
1.8268000000000001e+02
|
|
8.8245000000000005e+01
|
|
3.9262999999999998e+01
|
|
1.9234000000000002e+01
|
|
9.4056999999999995e+00
|
|
4.1600999999999999e+00
|
|
1.8995000000000000e+00
|
|
6.0472000000000004e-01
|
|
3.0114000000000002e-01
|
|
1.2515000000000001e-01
|
|
1.0639000000000000e+07
|
|
1.5934000000000000e+06
|
|
3.6261000000000000e+05
|
|
1.0270000000000000e+05
|
|
3.3501000000000000e+04
|
|
1.2093000000000000e+04
|
|
4.7158999999999996e+03
|
|
1.9555999999999999e+03
|
|
8.5261000000000001e+02
|
|
3.8767000000000002e+02
|
|
1.8268000000000001e+02
|
|
8.8245000000000005e+01
|
|
3.9262999999999998e+01
|
|
1.9234000000000002e+01
|
|
9.4056999999999995e+00
|
|
4.1600999999999999e+00
|
|
1.8995000000000000e+00
|
|
6.0472000000000004e-01
|
|
3.0114000000000002e-01
|
|
1.2515000000000001e-01
|
|
1.0639000000000000e+07
|
|
1.5934000000000000e+06
|
|
3.6261000000000000e+05
|
|
1.0270000000000000e+05
|
|
3.3501000000000000e+04
|
|
1.2093000000000000e+04
|
|
4.7158999999999996e+03
|
|
1.9555999999999999e+03
|
|
8.5261000000000001e+02
|
|
3.8767000000000002e+02
|
|
1.8268000000000001e+02
|
|
8.8245000000000005e+01
|
|
3.9262999999999998e+01
|
|
1.9234000000000002e+01
|
|
9.4056999999999995e+00
|
|
4.1600999999999999e+00
|
|
1.8995000000000000e+00
|
|
6.0472000000000004e-01
|
|
3.0114000000000002e-01
|
|
1.2515000000000001e-01
|
|
1.0639000000000000e+07
|
|
1.5934000000000000e+06
|
|
3.6261000000000000e+05
|
|
1.0270000000000000e+05
|
|
3.3501000000000000e+04
|
|
1.2093000000000000e+04
|
|
4.7158999999999996e+03
|
|
1.9555999999999999e+03
|
|
8.5261000000000001e+02
|
|
3.8767000000000002e+02
|
|
1.8268000000000001e+02
|
|
8.8245000000000005e+01
|
|
3.9262999999999998e+01
|
|
1.9234000000000002e+01
|
|
9.4056999999999995e+00
|
|
4.1600999999999999e+00
|
|
1.8995000000000000e+00
|
|
6.0472000000000004e-01
|
|
3.0114000000000002e-01
|
|
1.2515000000000001e-01
|
|
6.0472000000000004e-01
|
|
1.2515000000000001e-01
|
|
4.5593000000000002e-02
|
|
8.6765000000000000e+03
|
|
2.0559000000000001e+03
|
|
6.6623000000000002e+02
|
|
2.5309999999999999e+02
|
|
1.0612000000000000e+02
|
|
4.7241999999999997e+01
|
|
2.1824999999999999e+01
|
|
9.9684000000000008e+00
|
|
4.5171000000000001e+00
|
|
1.9982000000000000e+00
|
|
7.0987999999999996e-01
|
|
2.8144999999999998e-01
|
|
1.0204000000000001e-01
|
|
8.6765000000000000e+03
|
|
2.0559000000000001e+03
|
|
6.6623000000000002e+02
|
|
2.5309999999999999e+02
|
|
1.0612000000000000e+02
|
|
4.7241999999999997e+01
|
|
2.1824999999999999e+01
|
|
9.9684000000000008e+00
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4.5171000000000001e+00
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1.9982000000000000e+00
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|
7.0987999999999996e-01
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2.8144999999999998e-01
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1.0204000000000001e-01
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8.6765000000000000e+03
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2.0559000000000001e+03
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6.6623000000000002e+02
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2.5309999999999999e+02
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1.0612000000000000e+02
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4.7241999999999997e+01
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2.1824999999999999e+01
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9.9684000000000008e+00
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4.5171000000000001e+00
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1.9982000000000000e+00
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7.0987999999999996e-01
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2.8144999999999998e-01
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1.0204000000000001e-01
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7.0987999999999996e-01
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1.0204000000000001e-01
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3.5142000000000000e-02
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4.0382999999999998e+02
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1.2117000000000000e+02
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4.6344999999999999e+01
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1.9721000000000000e+01
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8.8623999999999992e+00
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3.9962000000000000e+00
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1.7636000000000001e+00
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7.0618999999999998e-01
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7.0618999999999998e-01
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2.6390000000000002e-01
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1.0470000000000000e-01
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5.5149999999999999e-01
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2.5800000000000001e-01
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basis_coefficient
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5.3100000000000000e-04
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4.1079999999999997e-03
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2.1087000000000002e-02
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8.1852999999999995e-02
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2.3481700000000000e-01
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4.3440099999999998e-01
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3.4612900000000002e-01
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3.9378000000000003e-02
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2.3850000000000000e-03
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1.4038200000000001e-01
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3.9538899999999999e-01
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.4031000000000000e-02
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8.6865999999999999e-02
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2.9021599999999997e-01
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5.0100800000000001e-01
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3.4340599999999999e-01
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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6.0679999999999996e-03
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4.5308000000000001e-02
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2.0282200000000000e-01
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3.8342100000000001e-01
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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5.0699999999999996e-04
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3.9230000000000003e-03
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2.0199999999999999e-02
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7.9009999999999997e-02
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2.3043900000000000e-01
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4.3287199999999998e-01
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3.4996400000000000e-01
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4.3233000000000001e-02
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3.3460400000000001e-01
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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4.9296999999999999e-05
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3.8302900000000001e-04
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2.9470300000000001e-02
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2.1147299999999999e-01
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3.6536400000000002e-01
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3.4088400000000002e-01
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5.6373600000000001e-01
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2.5670500000000000e-03
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2.1086700000000000e-02
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4.4226399999999999e-02
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6.5167000000000003e-02
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6.0301199999999999e-03
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2.4044800000000001e-03
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2.5602000000000003e-01
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4.3692700000000001e-01
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3.4125000000000000e-01
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1.0000000000000000e+00
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1.0000000000000000e+00
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5.9000000000000003e-06
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3.4692700000000000e-02
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1.9345570000000001e-01
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3.2090190000000002e-01
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3.2992329999999997e-01
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1.4941209999999999e-01
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1.4993800000000000e-02
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4.3800000000000002e-04
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7.3600000000000000e-05
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2.3900000000000002e-05
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1.0000000000000000e+00
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1.0000000000000000e+00
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4.3570000000000002e-04
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3.7815000000000001e-03
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2.0478199999999998e-02
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7.9283400000000004e-02
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2.1784729999999999e-01
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3.8785849999999999e-01
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3.5943500000000000e-01
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1.1219949999999999e-01
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4.3873999999999996e-03
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1.7809000000000000e-03
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1.8678990000000001e-01
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5.4277330000000001e-01
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3.8733089999999998e-01
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4.5306899999999997e-02
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1.8110999999999999e-03
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4.5099999999999998e-05
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3.9639999999999999e-04
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2.1554999999999999e-03
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8.6719999999999992e-03
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2.4868000000000001e-02
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4.8547199999999999e-02
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3.9615600000000001e-02
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2.9280210000000001e-01
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3.0786170000000002e-01
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1.0000000000000000e+00
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1.2672500000000000e-02
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5.8045100000000002e-02
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1.7051030000000000e-01
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3.1859579999999998e-01
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3.8450230000000002e-01
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1.0000000000000000e+00
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1.0000000000000000e+00
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basis_prim_factor
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6.1616545431994848e+02
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1.4847738511079908e+02
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4.8888635917437597e+01
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1.8933972232608955e+01
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8.1089160941724145e+00
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3.7024003863155635e+00
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1.7525302846177560e+00
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6.6179013183966806e-01
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3.3419848027174592e-01
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1.5296336817449557e-01
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6.1616545431994848e+02
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1.4847738511079908e+02
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4.8888635917437597e+01
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1.8933972232608955e+01
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8.1089160941724145e+00
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3.7024003863155635e+00
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1.7525302846177560e+00
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6.6179013183966806e-01
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3.3419848027174592e-01
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1.5296336817449557e-01
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6.6179013183966806e-01
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1.5296336817449557e-01
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6.8493225861981921e-02
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5.5466699238441954e+01
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1.7902622143452274e+00
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4.2905519588435126e-01
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1.0161854305479753e-01
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2.2111758010684022e-02
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1.9354014159719681e+00
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2.2164447815916102e-01
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2.9269105913429974e-02
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7.9628755341813429e-01
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7.6077763383300537e-02
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1.0006253235944540e+01
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2.4169531573445120e+00
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7.9610924849766440e-01
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3.0734305383061117e-01
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3.0734305383061117e-01
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1.2929684417481876e-01
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4.5158041868216925e-02
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2.1842769845268308e+00
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4.3649547399719840e-01
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8.2165651391863520e-02
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1.8135965626177861e+00
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1.4243906834168285e-01
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2.8332291650568584e+02
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1.1760777961352585e+03
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3.6112790320330610e+01
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3.3743135718917610e+00
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6.4837584903810197e-01
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2.9185854115641796e-01
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1.3123774561862465e+00
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1.1864804090515012e-01
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1.6098053319659394e+02
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5.6561481770276556e+00
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2.8455658258813377e+00
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1.4986778401686554e+00
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7.0026807980299932e-01
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3.7931034358525295e-01
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