     100
 i =      114, E =      -956.0500110460
 Al        -2.4639872576        1.4469973751        3.8646279337
 Al         2.4146022553       -1.2603100233        2.3348022014
 Al         0.0322942290       -0.0037488685        1.9757707929
 Al        -2.4147335815        1.4032608499        0.2189097525
 Al         2.3786477277       -1.3810100779       -0.2525984670
 Al        -0.0281489945        0.0166327573       -2.1310267625
 Al        -2.4224573440        1.3979349140       -2.4056925737
 Al         2.3593986431       -1.3603728573       -3.4001700128
 Al         2.1567730787        1.4738873238        3.9307324978
 Al         7.1892760240       -1.2594098246        2.3496228205
 Al         4.8039575627       -0.0110441342        2.0196091959
 Al         2.3834032264        1.4024234546        0.2169712168
 Al         7.1718034047       -1.3765490440       -0.2456477298
 Al         4.7603289347        0.0189854865       -2.1296552334
 Al         2.3641741283        1.4010143212       -2.4065103706
 Al         7.1472139292       -1.3657607089       -3.3919538636
 Al        -4.9455334313        5.6456151503        3.9031342072
 Al         0.0173282934        2.9062405609        2.3437937240
 Al        -2.3757098221        4.1438970772        2.0224444367
 Al        -4.7995284339        5.5367753051        0.2166810622
 Al        -0.0114757051        2.7677333375       -0.2477548492
 Al        -2.4230238939        4.1623090210       -2.1304757001
 Al        -4.8150861293        5.5451074230       -2.4067120502
 Al        -0.0364438172        2.7844241194       -3.3924104628
 Al        -0.1406689296        5.6189018842        3.9427745851
 Al         4.7910583302        2.8725952116        2.4059420195
 Al         2.4199255938        4.1418369879        1.9977361200
 Al        -0.0154297309        5.5512329688        0.2151301478
 Al         4.7755158917        2.7693058067       -0.2172917567
 Al         2.3660765454        4.1623468390       -2.1298297168
 Al        -0.0294329180        5.5461537836       -2.4083607991
 Al         4.7518205213        2.7814356207       -3.3783718399
  O        -0.8237293559       -1.1893910037        3.1976358035
  O        -0.6978039143        1.4461562299        3.3580983960
  O         1.4869554850        0.0623811316        3.1153521630
  O        -1.6362270545       -0.0587143757        1.0533842307
  O         0.7103452987        1.5202009569        1.0466925110
  O         0.9329516333       -1.3853430891        1.0675723492
  O         1.6349856896        0.0934407873       -1.1234649813
  O        -0.7615779424       -1.4593317238       -1.1209411271
  O        -0.9379851616        1.4016136142       -1.1258932012
  O         0.7735544860        1.3007142895       -3.2770380094
  O         0.6703238323       -1.3192787808       -3.2834046024
  O        -1.5476589146        0.0769467473       -3.2807197214
  O         3.9813464754       -1.2317705331        3.1996702861
  O         3.9591573101        1.4503303219        3.4449690529
  O         6.2679296081        0.0675285272        3.2009532469
  O         3.1615580280       -0.0629127732        1.0481183074
  O         5.5001429520        1.5153134074        1.1145196829
  O         5.7255922816       -1.3805111032        1.1081775910
  O         6.4157573690        0.0961831391       -1.1154120033
  O         4.0270294440       -1.4598453136       -1.1190151757
  O         3.8640709251        1.4120259432       -1.1240846291
  O         5.5649654024        1.2986583599       -3.2763471770
  O         5.4574405375       -1.3186092086       -3.2831501546
  O         3.2418868982        0.0801317776       -3.2806432935
  O        -3.2033684443        2.9121259022        3.2703258347
  O        -3.1577194011        5.5902421119        3.3600583554
  O        -0.9138352912        4.2162332839        3.1984129308
  O        -4.0303589624        4.0825580260        1.1055345585
  O        -1.6835542987        5.6578790932        1.0621399570
  O        -1.4743076240        2.7641953495        1.1159164832
  O        -0.7629899931        4.2359714261       -1.1211831734
  O        -3.1585312263        2.6856773596       -1.1086907661
  O        -3.3316943436        5.5375833740       -1.1257153040
  O        -1.6202538016        5.4475988726       -3.2771154103
  O        -1.7261288437        2.8267559222       -3.2818887658
  O        -3.9407907757        4.2230978955       -3.2806048789
  O         1.5765016828        2.9608764275        3.1903536979
  O         1.6340821035        5.5899179066        3.3644759542
  O         3.8753796044        4.2209661409        3.1979117264
  O         0.7568416836        4.0878461080        1.0470548748
  O         3.1065451153        5.6593137232        1.0624961293
  O         3.3350670304        2.7612271229        1.1120839096
  O         4.0292992445        4.2338994635       -1.1139192259
  O         1.6348484041        2.6885860964       -1.1199050049
  O         1.4615227985        5.5515453045       -1.1271364039
  O         3.1710381803        5.4431021211       -3.2763966671
  O         3.0620898197        2.8271789371       -3.2831674215
  O         0.8466944253        4.2250662005       -3.2815501773
  O        -2.3094923072        1.2528111768        5.6043507947
  O        -5.0174974309        5.5281317546        5.6142893100
  O        -0.1654302597        5.5269915601        5.6594385850
  O         1.5540023360        1.3078420457        5.5183100683
  O         3.2280128984        2.0062460164        7.5956469824
  O         4.8205390823        1.1771382059        6.2467343415
  H        -1.6991325397        1.8377724214        6.0848256194
  H        -0.1972467740        1.2073382397        4.1820310770
  H        -2.6645031836        5.3317740827        4.1699630747
  H        -4.9505095809        6.3446697567        6.1337409224
  H         2.1349128263        5.2833625337        4.1546238949
  H        -0.1446095866        6.3479164830        6.1749940872
  H         4.4194685655        1.2150601544        4.2903485900
  H         2.0103610663        1.5810665859        6.3446933085
  H         6.3982392787        2.4309929898        7.9892777415
  H         5.0592875776        3.3307676597        8.7771707936
  H         5.5706418774        3.7621099087        7.1260809553
  H         5.8457023384        1.2316283990        6.1304943315
  C         5.4319609725        2.9261156555        7.8313492040
  C         4.3993472740        2.0046905470        7.2442432360
