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masm_conf_xtb_L40.xtbopt.sdf
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L87
xtb 01102303193D
xtb: 6.4.1 (afa7bdf)
42 46 0 0 0 999 V2000
3.0831 -3.7839 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -2.4138 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -1.7140 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -0.4598 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 0.1318 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 1.3600 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 2.4301 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 3.4660 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 3.4565 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 4.5919 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0899 2.3940 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 1.3554 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 0.1908 0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 -0.3298 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 -2.1923 -0.6400 Cu 0 0 0 0 0 2 0 0 0 0 0 0
-2.9933 -1.7200 -0.9157 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 -2.4070 -1.1661 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.0160 -3.7410 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3345 -1.7861 -1.3727 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3843 -0.4065 -1.3217 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.2241 0.3079 -1.0649 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0367 -0.3739 -0.8553 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7819 0.4304 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8197 1.6464 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -0.5623 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 -1.8270 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 -4.1399 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8322 -3.7775 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -4.4897 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 -2.1826 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 0.0533 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 2.4428 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 4.3063 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 5.5374 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 4.6524 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 4.4458 3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 2.3946 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 -4.0160 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 -2.3943 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 0.1075 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 1.3849 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -2.3691 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 3 2 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 30 1 0 0 0 0
4 5 2 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
26 42 1 0 0 0 0
M END
> <total energy / Eh>
-71.842140487570
> <gradient norm / Eh/a0>
0.000452227405
$$$$