     100
 i =       60, E =      -956.0348744897
 Al        -2.5051587622        1.4652082739        3.9317102984
 Al         2.4082898929       -1.2541935010        2.3514178616
 Al         0.0219415169        0.0123597519        2.0032524264
 Al        -2.4136455119        1.4082783451        0.2189410306
 Al         2.3848365798       -1.3705564791       -0.2416588500
 Al        -0.0265268816        0.0217602941       -2.1311483417
 Al        -2.4216016027        1.4035879188       -2.4064533685
 Al         2.3596954454       -1.3585986025       -3.3864646728
 Al         2.1972427862        1.5113011641        3.8998870919
 Al         7.1888012756       -1.2415192643        2.3511020326
 Al         4.8088506780       -0.0034656091        2.0160696018
 Al         2.3834804893        1.4077290124        0.2135126558
 Al         7.1740490844       -1.3647892817       -0.2430584292
 Al         4.7616231345        0.0248750886       -2.1302123400
 Al         2.3659161012        1.4054907356       -2.4084448801
 Al         7.1470722331       -1.3625665554       -3.3896586910
 Al        -4.9431057645        5.6434778285        3.8985190543
 Al         0.0041982390        2.9036570872        2.3338294407
 Al        -2.3776609688        4.1405806615        1.9971139036
 Al        -4.7983833388        5.5536575008        0.2155645186
 Al        -0.0100054591        2.7754525208       -0.2509217129
 Al        -2.4200297101        4.1688642078       -2.1303204565
 Al        -4.8145621425        5.5501480990       -2.4072982337
 Al        -0.0347427477        2.7864014296       -3.3888422661
 Al        -0.1332222990        5.6124020300        3.8961020266
 Al         4.7951605596        2.8736526298        2.3868834867
 Al         2.4199078298        4.1550865613        1.9900505135
 Al        -0.0132977826        5.5578313183        0.2107818460
 Al         4.7787723860        2.7792303131       -0.2259468107
 Al         2.3686160357        4.1693261625       -2.1305115993
 Al        -0.0276992608        5.5513493811       -2.4099276620
 Al         4.7531747804        2.7861393263       -3.3756932188
  O        -0.8241355483       -1.1899820632        3.1994399839
  O        -0.7467918267        1.4418839794        3.3022194735
  O         1.4876046532        0.0662501176        3.1945206484
  O        -1.6359430537       -0.0575570102        1.0483400535
  O         0.7156072245        1.5181301154        1.0541199855
  O         0.9353322775       -1.3781664247        1.1097036055
  O         1.6367781809        0.0996357365       -1.1202690849
  O        -0.7586537824       -1.4541886085       -1.1193338422
  O        -0.9285802386        1.4133663154       -1.1298984871
  O         0.7757737493        1.3023763703       -3.2780033422
  O         0.6700445741       -1.3161137384       -3.2839012744
  O        -1.5471756739        0.0795026368       -3.2793869309
  O         3.9779187347       -1.2291664179        3.1968039706
  O         3.9871677168        1.4378882540        3.4273967045
  O         6.2658235555        0.0727376412        3.1981310159
  O         3.1553858911       -0.0584050722        1.0552146100
  O         5.4979486793        1.5171032750        1.1015708356
  O         5.7238410379       -1.3776642344        1.1070185127
  O         6.4151191455        0.1107435457       -1.1153587381
  O         4.0282376599       -1.4536408300       -1.1190912527
  O         3.8647549981        1.4240283303       -1.1258387043
  O         5.5645996303        1.3023158380       -3.2777837353
  O         5.4576094514       -1.3152080678       -3.2842174687
  O         3.2427606009        0.0826671130       -3.2792764157
  O        -3.1995801925        2.9124405639        3.2133032781
  O        -3.1584249968        5.5844654174        3.3596785561
  O        -0.9191036452        4.2143406699        3.1899031989
  O        -4.0301643296        4.0842343744        1.0618758089
  O        -1.6827348542        5.6609946717        1.0587256914
  O        -1.4622750755        2.7711977630        1.0951816547
  O        -0.7593599482        4.2493239750       -1.1224423618
  O        -3.1553799229        2.6911017838       -1.1146123057
  O        -3.3217979920        5.5616533766       -1.1269567780
  O        -1.6182680682        5.4494363269       -3.2782847724
  O        -1.7243877768        2.8299026977       -3.2831471851
  O        -3.9385950523        4.2276327608       -3.2790178037
  O         1.5630897290        2.9726470832        3.1890510732
  O         1.6407405779        5.5919629966        3.3481470259
  O         3.8768139188        4.2175887496        3.1952938961
  O         0.7578085658        4.0919364973        1.0448361104
  O         3.1084556572        5.6635293753        1.0587088029
  O         3.3308685752        2.7641594326        1.1135528547
  O         4.0290073481        4.2442425981       -1.1181701332
  O         1.6350557292        2.6924596006       -1.1200241890
  O         1.4697434813        5.5709995939       -1.1307330148
  O         3.1718705348        5.4471174752       -3.2783253945
  O         3.0630427102        2.8303144582       -3.2840212694
  O         0.8484352592        4.2277347289       -3.2801986082
  O        -2.0802578060        1.3824363481        5.5972987169
  O        -4.9864878431        5.5993974160        5.6153940333
  O        -0.0766984191        5.5304274485        5.6124799369
  O         1.8725300483        1.5851246660        5.6020744364
  O         4.6337310441        0.4055001475        5.9353976484
  O         4.0694855485        1.5233936801        7.7613689931
  H        -2.8069983442        1.2342521556        6.2221820963
  H        -0.2836828768        1.2179237772        4.1460925392
  H        -2.6653901290        5.2579311633        4.1447379164
  H        -5.0894708605        6.4524960065        6.0642638046
  H         2.1282887487        5.3037852556        4.1516057349
  H         0.1280644684        6.3973806812        6.0027418685
  H         4.4403251755        1.0888076830        4.2415018268
  H         1.6533258816        2.4806618103        5.9091255172
  H         3.3142314615       -1.2149371691        8.0546433724
  H         2.6112157201       -1.1600193434        6.4258286870
  H         1.9623271206       -0.0919162698        7.6983429316
  H         3.3748278381        1.5105178163        8.4471106114
  C         2.8724226958       -0.5507803416        7.2953465140
  C         3.8845394998        0.4886259488        6.9076203931
