      95
 i =      104, E =     -2593.8164740004
 Hf         0.0462738518        0.0014307098        0.0128576675
 Hf         2.5391413963        2.5525098763        0.0291013566
 Hf         2.5888526097        0.0074686113        2.6211573081
 Hf        -0.0481994376        2.5395498633        2.5651823942
  O         1.1504345035        1.5559285698        1.1499321553
  O         3.7722772009        1.0578119360        1.3745597233
  O         1.3105524407        4.0851622102        1.3120564004
  O         3.9116708762        3.5903051487        1.1483480544
  O         1.3021099372        1.0533854064        3.7623701359
  O         3.9200422718        1.5376525212        3.9999997706
  O         1.1427855146        3.5960306680        3.9118437145
  O         3.7570285050        4.0850332528        3.7623288589
 Hf         5.1185501177       -0.0069644212        0.0145771927
 Hf         7.6708372815        2.5559192101        0.0394832191
 Hf         7.6792494914       -0.0113738254        2.5860264985
 Hf         5.1093161157        2.5745374235        2.5570704377
  O         6.2852191264        1.5555003921        1.1441812165
  O         8.9085844172        1.0514009708        1.3895742849
  O         6.3824375033        4.0912702135        1.3985402940
  O         8.9915188624        3.5990791540        1.2171071133
  O         6.3860207358        1.0562298038        3.6931741899
  O         8.9983335259        1.5506896787        3.9924410259
  O         6.2281471325        3.5878019932        4.0021108761
  O         8.8369721262        4.0859052151        3.7806053457
 Hf         0.0148705718        5.1366651871       -0.0004876241
 Hf         2.5645242977        7.6866279902        0.0363833080
 Hf         2.5149225462        5.1273294553        2.5561865834
 Hf         0.0211536135        7.6904761194        2.6134558409
  O         1.2366048018        6.6468652293        1.2512448926
  O         3.8410088048        6.1366295881        1.4057777591
  O         1.3750787523        9.2231718528        1.3903447000
  O         3.9883251769        8.6808026638        1.1580053857
  O         1.3081338017        6.1371572398        3.8380452991
  O         3.9156447560        6.6368395336        3.9998203611
  O         1.2344269081        8.6788639247        3.9986418484
  O         3.8478566885        9.1649693861        3.7580159121
 Hf         5.1122785041        5.1456898491        0.0128544961
 Hf         7.6993806711        7.6901848138        0.0149224043
 Hf         7.6591522668        5.1586715792        2.5322296105
 Hf         5.1210541858        7.6546228146        2.5983421348
  O         6.3737220133        6.6890415066        1.2294805423
  O         8.9218166365        6.1364666788        1.3125265601
  O         6.4642691220        9.2354421531        1.3121049521
  O         9.0679398342        8.6738625064        1.2211269698
  O         6.3796958158        6.1301115101        3.7705320802
  O         8.9921203668        6.6427525622        3.9154627188
  O         6.3854017002        8.6768820784        3.9133831706
  O         8.9917330303        9.2287973481        3.7687286061
 Hf         0.0094771263        0.0036203956        5.1669530412
 Hf         2.5211664353        2.5741099684        5.0757672936
 Hf         2.6584198220        0.1065255672        7.5928758725
 Hf        -0.0079629920        2.5495163395        7.6859445475
  O         1.2339306347        1.5499139081        6.3013221456
  O         1.2370014938        4.0898985420        6.4515379242
  O         3.8438434255        3.5115541057        6.3061672786
  O         1.2852414993        0.9933117005        8.8418395758
  O         3.8413992779        1.5614981095        8.9819383525
  O         1.3033656371        3.5838806294        8.9866235851
  O         3.9192301009        4.1608614306        8.8305815503
 Hf         5.1135899705        0.0324134392        5.1349845620
 Hf         7.6301606062        2.5828297558        5.1125672277
 Hf         7.6583464015       -0.0040660271        7.7147724043
 Hf         5.1274037606        2.6050381802        7.6960760903
  O         6.2149322176        1.5491690602        6.2220446178
  O         8.9142074251        1.0431232486        6.5221327744
  O         6.3758313844        4.0893847996        6.5289481930
  O         8.9803945884        3.5809739494        6.2999293358
  O         6.3764734382        1.0635113420        8.8328987310
  O         8.9969068778        1.5450199045        9.0749274918
  O         6.3873615514        3.6093723139        9.0739347728
  O         9.0009489222        4.0889864038        8.8499322776
 Hf        -0.0490262216        5.0949632429        5.1140496088
 Hf         2.5629547711        7.6487549737        5.1717876139
 Hf         2.5239831627        5.0664312623        7.6594431605
 Hf         0.0385753809        7.6887935319        7.7069754780
  O         1.2354636588        6.6364291502        6.3735197762
  O         3.8317999406        6.1373931750        6.5319746162
  O         1.3145397255        9.2287731942        6.5343304184
  O         3.9185492163        8.7551909579        6.3039864841
  O         1.3846125409        6.1376330906        8.9316814808
  O         3.9952729156        6.7094104131        9.1448921557
  O         1.1402891089        8.6560861746        9.1571979204
  O         3.7781711917        9.2332396014        8.8532241557
 Hf         5.0988902201        5.1095654697        5.1152301056
 Hf         7.6651955905        7.6590268638        5.1610940711
 Hf         7.6754267780        5.1090312052        7.6982118565
 Hf         5.1157940388        7.6758358405        7.7034879524
  O         6.3054685777        6.6351377712        6.3013603690
  O         8.9068807213        6.1355869278        6.4570371900
  O         6.4615422600        9.1749709967        6.4565180576
  O         9.0659392398        8.6733175600        6.2970065405
  O         6.4661076934        6.1980025773        8.9069066826
  O         9.0667780872        6.6374264536        9.0576451425
  O         6.3057727726        8.7347578134        9.0603653261
  O         8.8977748699        9.1776553987        8.9094978796
