Created
June 26, 2019 09:19
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Resp charges for organic molecule | |
&cntrl | |
nmol = 7, | |
ihfree = 0, | |
iqopt = 2, | |
qwt = 0.00050, | |
&end | |
1.0 | |
Resp charges for organic molecule | |
0 33 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
8 -1 | |
8 0 | |
8 -1 | |
8 -1 | |
8 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
6 0 | |
1 -1 | |
6 0 | |
1 -1 | |
1 -1 | |
6 0 | |
8 0 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 0 | |
1 -1 | |
1 -1 | |
1.0 | |
Resp charges for organic molecule | |
0 33 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
8 -1 | |
8 0 | |
8 -1 | |
8 -1 | |
8 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
6 0 | |
1 -1 | |
6 0 | |
1 -1 | |
1 -1 | |
6 0 | |
8 0 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 0 | |
1 -1 | |
1 -1 | |
1.0 | |
Resp charges for organic molecule | |
0 33 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
8 -1 | |
8 0 | |
8 -1 | |
8 -1 | |
8 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
6 0 | |
1 -1 | |
6 0 | |
1 -1 | |
1 -1 | |
6 0 | |
8 0 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 0 | |
1 -1 | |
1 -1 | |
1.0 | |
Resp charges for organic molecule | |
0 33 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
8 -1 | |
8 0 | |
8 -1 | |
8 -1 | |
8 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
6 0 | |
1 -1 | |
6 0 | |
1 -1 | |
1 -1 | |
6 0 | |
8 0 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 0 | |
1 -1 | |
1 -1 | |
1.0 | |
Resp charges for organic molecule | |
0 33 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
8 -1 | |
8 0 | |
8 -1 | |
8 -1 | |
8 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
6 0 | |
1 -1 | |
6 0 | |
1 -1 | |
1 -1 | |
6 0 | |
8 0 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 0 | |
1 -1 | |
1 -1 | |
1.0 | |
Resp charges for organic molecule | |
0 33 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
8 -1 | |
8 0 | |
8 -1 | |
8 -1 | |
8 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
6 0 | |
1 -1 | |
6 0 | |
1 -1 | |
1 -1 | |
6 0 | |
8 0 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 0 | |
1 -1 | |
1 -1 | |
1.0 | |
Resp charges for organic molecule | |
0 33 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
6 -1 | |
8 -1 | |
8 0 | |
8 -1 | |
8 -1 | |
8 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
6 0 | |
1 -1 | |
6 0 | |
1 -1 | |
1 -1 | |
6 0 | |
8 0 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 -1 | |
1 0 | |
1 -1 | |
1 -1 | |
7 | |
1 1 2 1 3 1 4 1 5 1 6 1 7 1 | |
7 | |
1 2 2 2 3 2 4 2 5 2 6 2 7 2 | |
7 | |
1 3 2 3 3 3 4 3 5 3 6 3 7 3 | |
7 | |
1 4 2 4 3 4 4 4 5 4 6 4 7 4 | |
7 | |
1 5 2 5 3 5 4 5 5 5 6 5 7 5 | |
7 | |
1 6 2 6 3 6 4 6 5 6 6 6 7 6 | |
7 | |
1 7 2 7 3 7 4 7 5 7 6 7 7 7 | |
7 | |
1 8 2 8 3 8 4 8 5 8 6 8 7 8 | |
7 | |
1 9 2 9 3 9 4 9 5 9 6 9 7 9 | |
7 | |
1 10 2 10 3 10 4 10 5 10 6 10 7 10 | |
7 | |
1 11 2 11 3 11 4 11 5 11 6 11 7 11 | |
7 | |
1 12 2 12 3 12 4 12 5 12 6 12 7 12 | |
7 | |
1 13 2 13 3 13 4 13 5 13 6 13 7 13 | |
7 | |
1 14 2 14 3 14 4 14 5 14 6 14 7 14 | |
7 | |
1 15 2 15 3 15 4 15 5 15 6 15 7 15 | |
7 | |
1 16 2 16 3 16 4 16 5 16 6 16 7 16 | |
7 | |
1 17 2 17 3 17 4 17 5 17 6 17 7 17 | |
7 | |
1 18 2 18 3 18 4 18 5 18 6 18 7 18 | |
7 | |
1 19 2 19 3 19 4 19 5 19 6 19 7 19 | |
7 | |
1 20 2 20 3 20 4 20 5 20 6 20 7 20 | |
7 | |
1 21 2 21 3 21 4 21 5 21 6 21 7 21 | |
7 | |
1 22 2 22 3 22 4 22 5 22 6 22 7 22 | |
7 | |
1 23 2 23 3 23 4 23 5 23 6 23 7 23 | |
7 | |
1 24 2 24 3 24 4 24 5 24 6 24 7 24 | |
7 | |
1 25 2 25 3 25 4 25 5 25 6 25 7 25 | |
7 | |
1 26 2 26 3 26 4 26 5 26 6 26 7 26 | |
7 | |
1 27 2 27 3 27 4 27 5 27 6 27 7 27 | |
7 | |
1 28 2 28 3 28 4 28 5 28 6 28 7 28 | |
7 | |
1 29 2 29 3 29 4 29 5 29 6 29 7 29 | |
7 | |
1 30 2 30 3 30 4 30 5 30 6 30 7 30 | |
7 | |
1 31 2 31 3 31 4 31 5 31 6 31 7 31 | |
7 | |
1 32 2 32 3 32 4 32 5 32 6 32 7 32 | |
7 | |
1 33 2 33 3 33 4 33 5 33 6 33 7 33 | |
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