PM7 SPARKLE PRECISE T=10D GNORM=0.25 + GEO-OK EF SCFCRT=1.D-10 CYCLES=3000 NOINTERXYZ COORDINATION NUMBER = 8 Sm 0.000000 1 0.000000 1 0.000000 1 N 2.526000 1 0.000000 1 0.000000 1 N 0.924888 1 1.747356 1 1.695816 1 N 0.013488 1 -1.067147 1 2.340677 1 N 0.622496 1 2.141975 1 -1.188357 1 N -2.032506 1 -1.651075 1 0.310867 1 N -1.983715 1 1.206510 1 1.093444 1 N -1.460283 1 -0.013016 1 -2.081398 1 N 0.583693 1 -2.327110 1 -0.818587 1 N 3.323324 1 1.098672 1 0.000000 1 N 1.935105 1 2.532998 1 1.492526 1 N 1.752361 1 2.872113 1 -0.976690 1 N -1.061692 1 -1.095020 1 3.127126 1 N -2.797488 1 -1.703414 1 1.437493 1 N -2.650868 1 0.683822 1 2.151440 1 N -0.918807 1 -0.706201 1 -3.125200 1 N 0.623786 1 -2.430153 1 -2.168667 1 C 3.422086 1 -1.020775 1 -0.187716 1 C 4.717124 1 -0.558043 1 -0.302411 1 C 4.605233 1 0.807216 1 -0.166296 1 C 0.462471 1 2.055902 1 2.995413 1 C 1.218557 1 2.988167 1 3.531009 1 C 2.171241 1 3.350868 1 2.597268 1 C 0.057737 1 2.768750 1 -2.259112 1 C 0.799961 1 3.842583 1 -2.710138 1 C 1.887835 1 3.856449 1 -1.827948 1 C 1.039653 1 -1.343913 1 3.060232 1 C 0.639241 1 -1.609208 1 4.341776 1 C -0.681703 1 -1.461102 1 4.329222 1 C -2.518590 1 -2.546078 1 -0.562547 1 C -3.647048 1 -3.206931 1 0.076008 1 C -3.774726 1 -2.648445 1 1.293338 1 C -2.318853 1 2.435059 1 0.995518 1 C -3.228070 1 2.731067 1 1.963472 1 C -3.428384 1 1.639179 1 2.652950 1 C -2.724416 1 0.255866 1 -2.394083 1 C -2.976538 1 -0.242698 1 -3.685952 1 C -1.864239 1 -0.822911 1 -4.066220 1 C 0.679663 1 -3.565381 1 -0.311274 1 C 0.772407 1 -4.493374 1 -1.360771 1 C 0.744623 1 -3.747860 1 -2.467988 1 B 2.715241 1 2.505225 1 0.177470 1 B -2.499172 1 -0.786743 1 2.629470 1 B 0.547130 1 -1.168818 1 -3.039389 1 H 3.154546 1 -1.967757 1 -0.213997 1 H 5.523722 1 -1.097662 1 -0.428391 1 H 5.317216 1 1.450801 1 -0.176024 1 H -0.318365 1 1.606287 1 3.438310 1 H 1.156746 1 3.399558 1 4.472057 1 H 2.848384 1 4.010312 1 2.666161 1 H -0.810870 1 2.465872 1 -2.637022 1 H 0.449473 1 4.413836 1 -3.465067 1 H 2.607096 1 4.457596 1 -1.855417 1 H 1.925470 1 -1.395058 1 2.754772 1 H 1.167518 1 -1.882262 1 5.090819 1 H -1.249688 1 -1.582782 1 5.100565 1 H -2.172184 1 -2.722040 1 -1.443907 1 H -4.165799 1 -3.893206 1 -0.281487 1 H -4.450407 1 -2.876155 1 1.942254 1 H -2.003237 1 3.040424 1 0.344714 1 H -3.673543 1 3.557470 1 2.117043 1 H -4.049219 1 1.529845 1 3.403029 1 H -3.359754 1 0.692804 1 -1.810211 1 H -3.788493 1 -0.174600 1 -4.150640 1 H -1.751755 1 -1.281339 1 -4.881653 1 H 0.634202 1 -3.783257 1 0.645787 1 H 0.827825 1 -5.426441 1 -1.288514 1 H 0.781512 1 -4.086112 1 -3.355927 1 H 3.591436 1 3.324048 1 0.258811 1 H -3.291885 1 -1.004128 1 3.509223 1 H 0.908215 1 -1.443197 1 -4.142398 1 H 1.279071 1 -0.219873 1 -2.528199 1 0