* =============================== * Input file for Mopac * =============================== PM6 SPARKLE XYZ AUX GNORM=0.25 BFGS CHARGE=-3 Singlet Mopac file generated by Gabedit O -1.38463 -3.81402 -0.895 H 1.22600 -3.86124 -0.905 O -4.03535 2.03669 -0.870 C -0.70736 -2.81093 -0.681 H 0.97904 -2.98997 0.653 H -3.23415 -0.69705 0.002 C 0.82045 -2.93565 -0.455 C -3.06517 1.39871 -0.475 H -2.33188 -1.84487 1.550 O -1.10714 -1.60012 -0.586 C -3.20599 0.27167 0.568 H 0.66017 -2.43414 -2.842 H -4.14438 0.36214 1.143 O -1.84135 1.53493 -0.845 N 1.46757 -1.65881 -0.976 C -1.98273 -1.02636 2.224 C 1.49137 -1.78190 -2.494 H 2.93415 -1.99755 0.573 H 2.42980 -2.22966 -2.868 N -1.94916 0.27408 1.435 H -2.65460 -0.99037 3.095 C 2.90821 -1.67315 -0.494 H -0.69126 2.64187 -1.557 H 3.56046 -2.35683 -1.069 C -0.55333 -1.43971 2.660 Ho 0.16838 0.41721 -0.075 O -0.40894 -2.13148 3.665 O 0.34704 -1.06011 1.834 O 0.26413 2.46369 -1.349 C 1.27062 -0.41981 -3.186 C -2.10471 1.41956 2.423 H -2.54737 1.09558 3.384 H -2.77260 2.20583 2.008 O 0.67403 0.43230 -2.436 O 2.56521 0.63296 -0.255 C 3.47008 -0.22345 -0.525 O 1.60559 -0.26734 -4.356 O 0.12631 1.91053 1.807 H 0.68671 2.15542 -2.199 C -0.74967 2.12362 2.706 O 4.66256 -0.04188 -0.748 O -0.66554 2.84092 3.701