     100
 i =      117, E =      -956.0559445103
 Al         7.1706134730        1.4656373194        3.8922406036
 Al         2.3907301401       -1.2877878440        2.2986833340
 Al        -0.0397116337        0.0595381394        2.1452785149
 Al         7.1677302439        1.4168646083        0.2210989131
 Al         2.3773062119       -1.3460386972       -0.2551709396
 Al        -0.0288415861        0.0317083939       -2.1288606568
 Al         7.1516737005        1.4113234365       -2.4053117550
 Al         2.3607457683       -1.3588030998       -3.3943918266
 Al         2.3023029061        1.3091248007        3.9005918790
 Al         7.1766903543       -1.2415122602        2.3611343778
 Al         4.8205998903        0.0026261954        1.9878764185
 Al         2.3650545868        1.4188202165        0.2252327661
 Al         7.1743188537       -1.3468453645       -0.2398208930
 Al         4.7603702199        0.0307236707       -2.1281979147
 Al         2.3638301627        1.4113808073       -2.4050309162
 Al         7.1485850483       -1.3559192202       -3.3895573491
 Al         4.6526691759        5.6131948290        3.9467391178
 Al        -0.0841946833        2.8154117177        2.3625386980
 Al        -2.3928441704        4.1447077784        2.0044819200
 Al         4.7792807792        5.5879798474        0.2218840452
 Al        -0.0085805660        2.7862736614       -0.2328497575
 Al        -2.4171136038        4.1762498684       -2.1272076050
 Al         4.7582199864        5.5571361868       -2.4057900989
 Al        -0.0326903226        2.7920417218       -3.3875771483
 Al        -0.1699870754        5.6641942378        3.8528724737
 Al         4.8058818193        2.8933407160        2.3730380552
 Al         2.4353903905        4.2232280349        1.9938223506
 Al        -0.0106138919        5.5519241158        0.2185221520
 Al         4.7790079684        2.7953782976       -0.2367265998
 Al         2.3675862051        4.1775128680       -2.1292042658
 Al        -0.0241443679        5.5593723768       -2.4059386173
 Al         4.7531000024        2.7911411738       -3.3764660870
  O         8.7134306044       -1.2447467025        3.2686916961
  O        -0.7495379234        1.4181470750        3.2635416074
  O         1.5075860412       -0.0105959106        3.2025709978
  O         7.9297836095       -0.0627066868        1.0509885971
  O         0.7269333492        1.5371052696        1.1184236831
  O         0.9068454416       -1.3421919204        1.1097316218
  O         1.6200724820        0.1306245320       -1.1156084396
  O         8.8147458523       -1.4488706605       -1.1219118629
  O        -0.9208270102        1.4306472826       -1.1262731366
  O         0.7756829544        1.3073624819       -3.2793214058
  O         0.6712933002       -1.3121078550       -3.2831376199
  O         8.0290721707        0.0865003782       -3.2777321105
  O         3.9455031096       -1.1757697198        3.1924254626
  O         4.0416036138        1.4490935964        3.4319751349
  O         6.2634476222        0.0726718365        3.1958168629
  O         3.1530081298       -0.0480565144        1.0482501258
  O         5.4837073010        1.5252779026        1.0646122602
  O         5.7090674292       -1.3771499005        1.0997718592
  O         6.4140906393        0.1234775776       -1.1169303109
  O         4.0260894284       -1.4462236157       -1.1205882179
  O         3.8605998204        1.4401524565       -1.1228639679
  O         5.5620666585        1.3057473972       -3.2788672634
  O         5.4589857835       -1.3117869050       -3.2835107442
  O         3.2404329573        0.0846836746       -3.2756028108
  O         6.3822083897        2.9134276363        3.1884045776
  O        -3.1662721707        5.5393438898        3.2790854026
  O        -0.9065763551        4.2138108254        3.1997197233
  O         5.5257875777        4.0932743110        1.0486267169
  O        -1.6847353300        5.6665424986        1.0562090045
  O        -1.4793044451        2.8244667769        1.0375830156
  O        -0.7331118631        4.2733604800       -1.1167579325
  O         6.4192480598        2.6991292944       -1.1217241951
  O        -3.3173307181        5.5799709737       -1.1279015653
  O        -1.6148965247        5.4503242782       -3.2781350098
  O        -1.7223938040        2.8346095797       -3.2812658905
  O         5.6365897768        4.2333479305       -3.2764367118
  O         1.5499099531        2.8900258723        3.3769561686
  O         1.6198362155        5.5843342520        3.3565841306
  O         3.8652027315        4.2126590529        3.2057499759
  O         0.7646441738        4.0851980320        1.1251714626
  O         3.1070962877        5.6756221801        1.0606924605
  O         3.2774436487        2.7651008669        1.1791464917
  O         4.0171051592        4.2618867562       -1.1134884784
  O         1.6319271350        2.7000726229       -1.1104974866
  O         1.4731141982        5.5793080303       -1.1232744951
  O         3.1701423010        5.4519420970       -3.2794965822
  O         3.0625500718        2.8335160933       -3.2821317899
  O         0.8508223063        4.2333110350       -3.2787994289
  O         6.8607571781        1.5123869490        5.6017505577
  O         5.1511859540        5.4536157193        5.5974799732
  O        -0.2061148795        5.7297742769        5.6010540576
  O         2.3987168010        5.8096009975        5.8360301819
  O         1.1169253478        3.1849107309        5.9249096741
  O         2.3358534296        1.3122723453        5.6833583876
  H         6.6882550354        2.3973534539        5.9581421683
  H         2.5857156577        4.9222066283        6.1946261491
  H        -2.7207916914        5.3199563930        4.1295022399
  H         4.7377707484        6.0567393246        6.2326999538
  H         2.0853400394        5.5926786448        4.2802575686
  H        -0.3321446069        4.8639486197        6.0288834536
  H         4.6417889109        1.1625175030        4.1635747344
  H         1.4068731437        5.9314410256        5.9921967606
  H         0.4240009538        1.1067616278        7.8089376948
  H         1.1623223574        2.5922535483        8.4465108933
  H         2.1602102052        1.1012764040        8.2011515768
  H         1.3506286804        3.2562813561        4.3145745145
  C         1.3413716922        1.7166102885        7.8140582805
  C         1.6015336677        2.1293155323        6.3991430797
