# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 24.489271 0.009318 9.304929 2.962375 1.154322 301.878558 2 24.485162 5.419291 9.312734 2.921434 1.181487 313.240967 3 24.490058 10.855969 9.367566 2.939953 1.202119 265.596319 4 24.489709 16.278339 9.358591 2.938255 1.194077 285.824851 5 24.484147 21.714129 9.308091 2.939907 1.172536 311.734587 6 3.065096 0.008886 9.311850 2.962812 1.290948 313.606802 7 3.078787 5.431719 9.357327 2.930267 1.165928 277.690398 8 3.061790 10.831942 9.349699 2.946167 1.195616 281.779144 9 3.063949 16.303208 9.344317 2.921237 1.185242 293.421310 10 3.078645 21.700604 9.355903 2.938802 1.281645 277.862556 11 6.119370 0.008416 9.304831 3.237339 1.161325 353.676511 12 6.127498 5.429265 9.347910 3.205480 1.174105 318.793053 13 6.107387 10.843826 9.349666 2.918491 1.192279 339.581098 14 6.109033 16.289083 9.352266 2.931218 1.203860 334.480925 15 6.127314 21.701788 9.341057 3.214604 1.300101 323.721068 16 9.188243 0.008943 9.299205 2.962697 1.159648 318.771534 17 9.191338 5.452803 9.377685 2.933177 1.243288 293.206113 18 9.192552 10.827998 9.557190 3.199494 1.237660 237.728288 19 9.192969 16.305254 9.593690 3.198326 1.202234 219.092215 20 9.191425 21.679772 9.368960 2.927607 1.259357 299.748106 21 12.242090 0.009430 9.296182 2.955169 1.146432 305.795146 22 12.238588 5.449467 9.372596 2.924307 1.247886 279.196778 23 12.239237 10.832808 9.569179 2.960652 1.232194 210.183053 24 12.241021 16.303662 9.593868 2.978336 1.201901 198.949762 25 12.238968 21.682757 9.364141 2.927237 1.263545 285.179259 26 15.311857 0.008755 9.304737 2.957497 1.156344 310.637082 27 15.303232 5.429940 9.344010 2.932888 1.171488 292.582041 28 15.325981 10.844851 9.341361 2.866698 1.173334 324.409699 29 15.324865 16.289684 9.341204 2.873458 1.187796 318.534817 30 15.303509 21.702047 9.341591 2.939365 1.294796 290.817424 31 18.366869 0.008525 9.296757 3.239600 1.167035 361.810963 32 18.353148 5.428325 9.350324 3.207038 1.170772 308.291433 33 18.371939 10.832595 9.343313 3.221803 1.205361 316.813240 34 18.370293 16.303030 9.338826 3.198120 1.194225 318.061383 35 18.353027 21.703382 9.348414 3.212467 1.294308 312.100422 36 21.434055 0.009053 9.301559 2.963281 1.158129 315.414458 37 21.439927 5.417674 9.312067 2.927132 1.182081 337.020252 38 21.436373 10.855219 9.365324 2.935912 1.204397 276.184018 39 21.436566 16.278915 9.357932 2.937705 1.195572 305.644508 40 21.439904 21.715674 9.307852 2.940412 1.172927 337.902560 41 1.532175 2.708517 11.129964 2.921425 1.238519 297.574615 42 1.530288 8.144843 11.111001 2.970313 1.173308 205.943670 43 1.533676 13.568691 11.213950 3.225543 1.201290 187.737991 44 1.529670 18.989700 11.104360 2.965952 1.182126 185.607539 45 1.532200 24.424927 11.125358 2.909378 1.248049 280.401882 46 4.593627 2.717247 11.152186 2.909734 1.242137 264.498813 47 4.573080 8.112844 11.218533 2.927828 1.265159 154.941946 48 4.593175 13.567334 11.320507 2.872572 1.222373 150.315207 49 4.572044 19.022969 11.222021 2.922598 1.280947 157.804068 50 4.593813 24.414375 11.148535 2.907941 1.250634 250.016045 51 7.654722 2.707371 11.131972 2.911209 1.237085 219.156774 52 7.643636 8.156101 11.261573 2.996506 1.263338 125.653614 53 7.576645 13.565203 10.781640 3.243471 1.140539 74.178457 54 7.641180 18.984305 11.261812 2.990614 1.279509 131.679134 55 7.654806 24.424510 11.125749 2.911012 1.244411 210.871684 56 10.715513 2.710939 11.145210 3.184939 1.246387 237.921966 57 10.714782 8.107778 11.349366 2.953943 1.176170 122.511736 58 10.723775 13.553069 11.639013 2.234185 0.321162 38.627888 59 10.715363 19.031904 11.350696 2.929775 1.194576 130.129715 60 10.715376 24.421690 11.140135 3.189867 1.254835 237.448532 61 13.777269 2.708023 11.129750 2.910245 1.238799 226.150682 62 13.790917 8.153041 11.233812 3.247067 1.248636 138.070489 63 13.864169 13.566338 10.773109 3.281584 1.120037 72.198643 64 13.792908 18.985981 11.238182 3.231090 1.266824 145.193515 65 13.776880 24.425381 11.125715 2.915325 1.248687 236.135829 66 16.838602 2.715796 11.147345 2.909685 1.240180 271.987674 67 16.858711 8.111677 11.206371 2.926535 1.256733 164.970133 68 16.841846 13.566702 11.329880 2.891429 1.264621 149.540497 69 16.860457 19.024085 11.212391 2.923909 1.274206 161.075064 70 16.838357 24.416225 11.144689 2.907564 1.249668 273.687731 71 19.898890 2.706607 11.124070 2.918850 1.232723 306.160981 72 19.901654 8.142482 11.098598 2.968097 1.163284 197.034508 73 19.900766 13.569203 11.211988 2.958388 1.195980 159.719322 74 19.902246 18.992057 11.096031 2.962180 1.174796 190.255798 75 19.898692 24.426188 11.118969 2.918899 1.241524 283.758958 76 22.960473 2.726661 11.143398 3.196970 1.233108 354.085386 77 22.960942 8.122766 11.110820 3.216669 1.190137 297.875891 78 22.961921 13.568406 11.278427 2.903229 1.248600 280.100606 79 22.960823 19.011299 11.110133 3.210451 1.202421 286.255245 80 22.960286 24.406243 11.139235 3.185325 1.242245 346.940840 81 10.697805 13.419278 14.672797 8.106878 2.013197 465.622067 82 12.484136 13.721013 15.397518 0.000789 4.407350 1597.279303 83 9.435940 14.722058 15.387850 0.000906 4.474352 1589.833482 84 10.090395 11.626441 15.167153 0.000717 4.436393 1276.678594 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 248.0003