100 i = 99, E = -956.0492284412 Al -2.5018146766 1.4706660435 3.8976082423 Al 2.4138145391 -1.2711451794 2.3332843779 Al 0.0255612037 -0.0118578072 1.9705376927 Al -2.4129688003 1.3952789065 0.2069973943 Al 2.3806367554 -1.3805460184 -0.2571381872 Al -0.0288714636 0.0156111072 -2.1347105555 Al -2.4220013577 1.3974660760 -2.4112591188 Al 2.3588167132 -1.3616860657 -3.4001355048 Al 2.2285054029 1.4581486699 3.8952521654 Al 7.1958074363 -1.2584141387 2.3567957901 Al 4.8133444225 -0.0164207504 1.9976344452 Al 2.3847920258 1.4004212262 0.2105521393 Al 7.1720136882 -1.3799804031 -0.2445992046 Al 4.7601764446 0.0165598603 -2.1319723008 Al 2.3637838275 1.3999187020 -2.4101869276 Al 7.1457705375 -1.3653308096 -3.3952865804 Al -4.9379387231 5.6228190516 3.9155670979 Al 0.0231718255 2.8772400191 2.3215097414 Al -2.3666314453 4.1294894653 1.9738373013 Al -4.8026380728 5.5421460812 0.2060861454 Al -0.0129689076 2.7633455803 -0.2620760160 Al -2.4226952472 4.1622604375 -2.1335720133 Al -4.8158626789 5.5443912113 -2.4113838178 Al -0.0357487837 2.7841711828 -3.4029563253 Al -0.1591813564 5.5905230774 3.9102526156 Al 4.8033630421 2.8809196984 2.3709520482 Al 2.4235461426 4.1435331022 1.9993950327 Al -0.0105810653 5.5450029492 0.2113810521 Al 4.7771482599 2.7683680178 -0.2353604162 Al 2.3660739975 4.1621430552 -2.1320928409 Al -0.0297212451 5.5454529736 -2.4099890037 Al 4.7521407449 2.7813017165 -3.3867351847 O -0.8030600555 -1.2222067245 3.1875012328 O -0.7351889067 1.3977934603 3.2896306597 O 1.4904644519 0.0629360523 3.1306398486 O -1.6373861837 -0.0651203299 1.0479432369 O 0.7152311705 1.5155125080 1.0443337369 O 0.9375484928 -1.3841173016 1.0655871582 O 1.6342369992 0.0929525695 -1.1253355517 O -0.7612023190 -1.4606500261 -1.1220626442 O -0.9371811657 1.3935343627 -1.1337229611 O 0.7735813365 1.3008459687 -3.2792830186 O 0.6696714197 -1.3192664291 -3.2853422582 O -1.5480156282 0.0759974368 -3.2839548309 O 3.9817318372 -1.2308636299 3.1962372792 O 4.0228719531 1.4419621476 3.4251399850 O 6.2697273666 0.0681179108 3.1995930727 O 3.1596110873 -0.0632768912 1.0487704114 O 5.5007569595 1.5117991570 1.0932023989 O 5.7277085815 -1.3853476489 1.1062190910 O 6.4169932228 0.0904221263 -1.1189553703 O 4.0282563266 -1.4590414376 -1.1205775826 O 3.8598294891 1.4061170809 -1.1259658185 O 5.5635894705 1.2979455914 -3.2781561567 O 5.4567110129 -1.3195046259 -3.2845945934 O 3.2412884660 0.0788701912 -3.2821781645 O -3.1926729874 2.9178783432 3.2001385173 O -3.1544258219 5.5877137693 3.3644058305 O -0.9072622828 4.2026897474 3.1268961442 O -4.0281742115 4.0807604042 1.0542249118 O -1.6830599036 5.6596620035 1.0505157096 O -1.4582486363 2.7619138922 1.0595250699 O -0.7609764481 4.2389432326 -1.1250061236 O -3.1574007937 2.6836248005 -1.1186752387 O -3.3300048794 5.5407730191 -1.1317848697 O -1.6198348349 5.4470138939 -3.2790055018 O -1.7247418030 2.8269103361 -3.2845355673 O -3.9409781562 4.2227823172 -3.2831235186 O 1.5844076139 2.9205318453 3.2007530239 O 1.6327334916 5.5856445144 3.3677817779 O 3.8788113247 4.2096780037 3.1892710946 O 0.7667314374 4.0828485591 1.0474128731 O 3.1069478029 5.6573570003 1.0587221718 O 3.3336153065 2.7585607508 1.1116176957 O 4.0257065145 4.2337403263 -1.1201718591 O 1.6355275116 2.6873827150 -1.1219552160 O 1.4605272184 5.5486781455 -1.1280445824 O 3.1693083771 5.4441897719 -3.2781453512 O 3.0626423442 2.8265830441 -3.2847463407 O 0.8468536680 4.2243162483 -3.2830452222 O -2.3171106582 1.3828991914 5.6034744917 O -5.1025963927 5.5235325395 5.6120724040 O -0.3197699065 5.3938704577 5.6002459967 O 2.0399030165 1.1763177352 5.5972089564 O 3.7160748938 1.4496143408 7.9965642729 O 4.1022114589 -0.2003706513 6.4900966149 H -2.1620937523 2.2050792251 6.0951321559 H -0.2709566691 1.1240753687 4.1142265612 H -2.6404071124 5.3075939331 4.1567892717 H -5.0293745062 6.3088416019 6.1736741377 H 2.1342143730 5.3206703976 4.1732919006 H -0.3563164270 6.2210986692 6.1198657586 H 4.5343763391 1.0778179733 4.1817117458 H 2.2092120508 1.8368146576 6.2966661224 H 5.6330224362 -1.0294653998 8.4536477156 H 5.8656385446 0.6013641551 9.1751494961 H 6.5079419550 0.2130233482 7.5383186748 H 3.2244786907 0.1861407941 6.1436770278 C 5.6843196485 0.0486768855 8.2490884143 C 4.4145472370 0.5218396993 7.6109119920