* =============================== * Input file for Mopac * =============================== PM6 SPARKLE XYZ AUX GNORM=0.25 BFGS CHARGE=-3 Singlet Mopac file generated by Gabedit O -1.38285 -3.81222 -0.89690 H 1.22455 -3.85208 -0.90959 O -4.03257 2.04060 -0.87213 C -0.70312 -2.81041 -0.68317 H 0.98490 -2.99452 0.64278 H -3.23400 -0.69132 0.00393 C 0.82568 -2.93933 -0.46156 C -3.06270 1.40230 -0.47668 H -2.33007 -1.84064 1.54924 O -1.10220 -1.59914 -0.58820 C -3.20486 0.27603 0.56890 H 0.66185 -2.43151 -2.84568 H -4.13734 0.36781 1.14130 O -1.83882 1.53787 -0.84628 N 1.47051 -1.65926 -0.98004 C -1.97979 -1.02223 2.22370 C 1.49312 -1.77991 -2.49831 H 2.93754 -1.99614 0.56554 H 2.43098 -2.22711 -2.87314 N -1.94654 0.27808 1.43414 H -2.65071 -0.98574 3.09490 C 2.91181 -1.67363 -0.49810 H -0.68860 2.64441 -1.55971 H 3.56008 -2.35260 -1.07113 C -0.55032 -1.43691 2.65790 Ho 0.17110 0.41926 -0.07859 O -0.40587 -2.12935 3.66246 O 0.34989 -1.05777 1.83197 O 0.26679 2.46617 -1.35181 C 1.27171 -0.41750 -3.18904 C -2.10103 1.42403 2.42180 H -2.54367 1.10175 3.38008 H -2.76536 2.20985 2.00742 O 0.67565 0.43468 -2.43881 O 2.56772 0.63359 -0.25997 C 3.47248 -0.22313 -0.53037 O 1.60556 -0.26484 -4.36000 O 0.13087 1.91202 1.80611 H 0.68929 2.15796 -2.20182 C -0.74441 2.12520 2.70586 O 4.66490 -0.04088 -0.75372 O -0.65850 2.84090 3.70119