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masm_conf_xtb_L22.xtbopt.sdf
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L78
xtb 12232207063D
xtb: 6.4.1 (afa7bdf)
35 39 0 0 0 999 V2000
0.7363 -0.0745 -1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -0.0534 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 -0.0738 -0.4452 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5122 -0.0653 -1.5786 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8911 -0.0879 -1.4358 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4408 -0.1153 -0.1667 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5773 -0.1224 0.9270 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9943 -0.1477 2.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 -0.1036 0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 -0.0859 1.9974 Cu 0 0 0 0 0 2 0 0 0 0 0 0
0.5248 0.0082 0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -0.0363 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 1.0595 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 2.3987 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 3.3111 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7165 2.9055 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 1.5733 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 0.6339 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 -0.7916 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -1.8074 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 -3.1032 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 -3.3369 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -2.3946 0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 -1.1584 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -0.0459 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 -0.0843 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5101 -0.1336 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9582 -0.1745 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 2.7067 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 4.3624 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4971 3.6508 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 1.2647 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 -1.5998 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 -3.9339 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -4.3450 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
M END
> <total energy / Eh>
-65.763229959324
> <gradient norm / Eh/a0>
0.000423734944
$$$$