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sqm.in
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Run semi-empirical minimization
&qmmm
qm_theory='AM1', grms_tol=0.0005,
scfconv=1.d-10, ndiis_attempts=700, qmcharge=0,
/
16 S 18.0140 13.7910 22.1500
7 N 18.5640 19.8220 24.7410
7 N1 17.8250 17.1800 23.8590
7 N2 17.3950 15.3240 22.4980
6 N3 22.3690 26.9230 25.7510
1 H 21.7030 27.2600 26.4370
6 O 24.4640 26.9800 24.8170
1 C 20.0570 23.4690 24.9930
1 H1 19.8270 23.5730 26.0600
6 C1 21.5760 23.3230 24.8060
1 H2 21.8170 23.1360 23.7520
1 H3 21.9020 22.4120 25.3230
6 C2 22.4500 24.4620 25.4790
1 H4 22.4710 24.3470 26.5690
6 H5 23.4610 24.4700 25.0530
1 C3 21.8940 25.8370 24.9890
1 H6 22.1430 25.9090 23.9240
6 C4 20.3570 25.9740 25.0340
1 H7 20.0120 26.9220 24.6030
1 H8 20.0200 25.9730 26.0780
6 C5 19.5650 24.8060 24.3810
1 H9 18.4800 24.9360 24.4710
1 H10 19.6700 24.9330 23.2970
6 C6 19.2670 22.2780 24.4730
1 H11 18.1980 22.4880 24.6010
1 H12 19.4850 22.0420 23.4240
6 C7 19.5560 20.8400 25.1450
1 H13 20.5590 20.4370 24.9530
1 H14 19.5990 20.9040 26.2380
6 C8 18.6920 18.6540 25.5700
1 H15 18.7290 18.9010 26.6390
1 H16 19.6530 18.1510 25.4030
6 C9 17.5130 17.6860 25.2020
1 H17 17.4740 16.8560 25.9180
1 H18 16.5300 18.1730 25.1670
6 C10 17.7080 18.2370 22.8700
1 H19 16.6370 18.4720 22.8420
1 H20 18.1030 17.8200 21.9360
6 C11 18.5720 19.4390 23.2730
6 H21 19.6230 19.2560 23.0210
6 H22 18.2500 20.3150 22.6970
1 C12 18.0300 15.8920 23.5790
6 C13 18.8790 14.9240 24.3240
1 C14 19.6140 15.0410 25.5090
6 H23 19.6130 15.9510 26.1030
1 C15 20.4210 13.9600 25.9660
6 H24 20.9140 14.0720 26.9270
1 C16 20.5840 12.8080 25.1720
6 H25 21.1190 11.9210 25.5010
7 C17 19.7770 12.6440 23.9840
1 H26 19.8080 11.7440 23.3770
1 C18 19.0080 13.7240 23.5650
0 C19 23.6980 27.3090 25.6950
0 C20 23.9660 28.2130 26.8500
0 H27 25.0560 28.1410 26.9420
0 H28 23.5120 27.9040 27.7990
0 H29 23.7260 29.2460 26.5690