# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.676200 1.669734 0.000000 11.024364 1.305160 36.793081 2 2.892064 1.669734 0.000000 10.998762 1.305161 36.545216 3 5.784136 1.669734 0.000000 11.009421 1.305158 36.768701 4 10.122236 4.174342 0.000000 11.015889 1.305156 35.896432 5 4.338100 4.174342 0.000000 10.988795 1.305158 36.105695 6 7.230172 4.174342 0.000000 11.055980 1.305155 36.852000 7 11.568268 6.678943 0.000000 11.028373 1.305158 36.755833 8 5.784132 6.678943 0.000000 10.995942 1.305160 36.507968 9 8.676204 6.678943 0.000000 11.040059 1.305156 36.037295 10 0.000000 0.000000 2.361358 10.980839 1.280316 17.196155 11 2.892064 0.000000 2.361358 11.009119 1.280315 17.261169 12 5.784136 0.000000 2.361358 10.961234 1.280318 17.007886 13 1.446032 2.504601 2.361358 10.986523 1.280315 17.128432 14 4.338096 2.504601 2.361358 11.023380 1.264861 17.261846 15 7.230168 2.504601 2.361358 10.957497 1.280316 16.949644 16 2.892068 5.009209 2.361358 10.985406 1.280318 17.160262 17 5.784132 5.009209 2.361358 10.993396 1.274507 17.165680 18 8.676204 5.009209 2.361358 10.938457 1.280319 16.796591 19 1.433547 0.813107 4.765908 10.992218 1.298383 17.441989 20 4.332170 0.830374 4.735670 11.004966 1.283715 17.268618 21 7.224077 0.809230 4.775001 10.988659 1.302090 17.465692 22 2.896966 3.323734 4.741417 10.997795 1.290116 17.272682 23 5.753830 3.310795 4.698913 10.995745 1.240412 17.192769 24 8.680738 3.314236 4.706440 11.000434 1.289584 17.202927 25 4.324209 5.831273 4.775859 10.988395 1.303061 17.465014 26 7.218503 5.838636 4.700564 11.000783 1.282177 17.188028 27 10.116692 5.827576 4.734469 10.999526 1.278924 17.306543 28 8.652870 1.624426 7.208867 11.047436 1.317038 25.324914 29 2.861584 1.634314 7.180022 10.972139 1.311153 27.571277 30 5.754589 1.644585 7.194627 10.996581 1.289854 22.090477 31 10.151796 4.105651 7.081802 11.035738 1.217456 19.342288 32 4.322830 4.135466 7.228125 11.018878 1.296140 23.270207 33 7.190882 4.131822 6.951693 11.035707 1.234780 16.745799 34 11.534938 6.641787 7.225551 11.041009 1.279174 25.682490 35 5.743584 6.653253 7.206143 11.032978 1.310172 25.289021 36 8.646297 6.710546 7.062373 11.034350 1.229370 19.114063 37 6.099781 3.480840 9.230744 10.835215 0.855003 21.449820 38 8.590431 3.530116 9.130765 10.921067 1.083627 41.383327 39 7.362524 5.648093 9.104494 10.939364 1.088535 40.905882 40 9.839249 5.681485 9.132073 10.927015 1.107869 47.805474 41 5.715030 3.019575 11.056845 3.236038 0.314586 17.479236 42 5.619410 1.881533 11.470528 7.026683 0.723038 55.472364 43 5.555462 3.877073 11.770014 0.932549 0.287243 29.462096 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0053 VACUUM VOLUME: 301.6743 NUMBER OF ELECTRONS: 451.0000