# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.676200 1.669734 0.000000 11.023695 1.305160 36.056258 2 2.892064 1.669734 0.000000 11.061775 1.305161 36.667794 3 5.784136 1.669734 0.000000 11.001421 1.305158 35.792816 4 10.122236 4.174342 0.000000 11.016332 1.305156 35.903881 5 4.338100 4.174342 0.000000 11.018837 1.305158 36.086056 6 7.230172 4.174342 0.000000 10.977228 1.305155 35.663466 7 11.568268 6.678943 0.000000 11.059020 1.305158 36.751770 8 5.784132 6.678943 0.000000 11.035499 1.305160 36.485620 9 8.676204 6.678943 0.000000 10.996998 1.305156 36.154455 10 0.000000 0.000000 2.361358 10.995067 1.280316 17.268618 11 2.892064 0.000000 2.361358 10.975297 1.261627 17.062741 12 5.784136 0.000000 2.361358 10.957629 1.280318 16.965221 13 1.446032 2.504601 2.361358 10.979092 1.280315 17.116242 14 4.338096 2.504601 2.361358 10.997872 1.280314 17.190060 15 7.230168 2.504601 2.361358 10.951562 1.280316 17.006531 16 2.892068 5.009209 2.361358 10.987069 1.280318 17.194801 17 5.784132 5.009209 2.361358 10.977830 1.280316 17.188706 18 8.676204 5.009209 2.361358 10.968049 1.280319 17.123692 19 1.437187 0.784457 4.738050 11.009270 1.273633 17.305189 20 4.348555 0.786410 4.699599 11.023011 1.280788 17.202927 21 7.238358 0.768250 4.762606 10.995578 1.292714 17.507680 22 2.885470 3.293498 4.723403 11.006306 1.291809 17.202927 23 5.785416 3.293656 4.745664 11.013053 1.281881 17.420995 24 8.666617 3.289028 4.760847 11.006305 1.273553 17.427090 25 4.328122 5.807258 4.789584 10.986303 1.302013 17.549668 26 7.226771 5.800195 4.749867 11.005414 1.278907 17.426412 27 10.146976 5.804275 4.752054 11.001753 1.301318 17.538832 28 8.691531 1.588720 7.166898 11.023528 1.232936 17.260492 29 2.910895 1.574376 7.064732 11.012647 1.247628 16.806072 30 5.802230 1.564248 7.075883 11.048201 1.253015 17.078318 31 10.112181 4.081967 7.097543 11.018672 1.255912 16.986215 32 4.313299 4.083538 7.124822 11.036776 1.271908 17.217826 33 7.196713 4.102473 7.197908 10.996266 1.315607 17.685113 34 11.634771 6.568400 7.528082 11.054731 1.277056 19.478411 35 5.787815 6.595923 7.170136 11.058298 1.274053 17.383070 36 8.719052 6.598342 7.081352 11.044165 1.253739 17.120983 37 1.565846 0.811146 9.241745 10.934343 1.107045 30.315402 38 4.312700 0.791873 9.194394 10.959323 1.110200 26.782984 39 7.199992 1.126252 9.288711 10.957826 1.081298 33.144180 40 2.735372 3.166710 9.232373 10.925772 1.147109 26.411187 41 5.544395 3.000895 9.311507 10.842509 0.876157 15.729281 42 8.625869 3.299104 9.358709 10.886329 1.145256 24.552198 43 4.817521 5.395832 9.395445 10.789697 0.960095 22.429090 44 7.420715 6.066207 9.307454 10.834222 0.826980 15.669008 45 9.902750 5.506834 9.271554 10.920533 1.097449 28.456413 46 7.056019 5.014754 10.846058 3.692689 0.347172 10.506504 47 5.795663 4.209409 10.874666 3.457357 0.280058 8.817499 48 7.546446 5.293209 12.065618 7.105981 0.625086 44.413242 49 6.964941 4.838728 12.730555 0.353709 0.015375 9.677578 50 5.286257 3.882363 11.967333 7.013936 0.682456 48.566677 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0052 VACUUM VOLUME: 259.3090 NUMBER OF ELECTRONS: 516.0000