       114
 i =       51, E =     -1082.5811301564
  H         9.7571655102        9.0182515289        5.0318836019
  H        16.4571617068        5.3833633361       10.8049214830
  H        13.1176121267       12.0957643667        1.4406048456
  H        20.5461027694        7.4568820986        7.3195535321
  H        11.5848657592        4.5838785939        6.8310543190
  H        18.6040073013        8.2607886394        1.4755894614
  H        11.2165356218        8.6607577404       10.9197388763
  H        18.3994679473       13.1005384689        4.5872522935
  H        12.6909675530        6.0665197791        2.0385070631
  H        12.8878507673       14.0365657837        7.2954181475
  H        17.0221040980        3.1196890265        4.5307450930
  H        16.7346233117       11.5913525306       10.8126912288
  H        12.6804187409        3.9555036448        5.0251916677
  H        12.8878700723       11.5595066198       10.8036824952
  H        17.0228462455        5.3099365462        1.4319606642
  H        16.7343080565       14.0566220111        7.3207427664
  H         9.7572228868        7.7394484697        6.8236308181
  H        16.4627269220       11.9800974451        1.4707744105
  H        13.1123774578        5.3848229336       10.9179509257
  H        20.5420338155        9.3855838575        4.5926139376
  H        11.6007621452        7.9734747353        2.0309778617
  H        18.6027436569        4.1450710228        7.2964583898
  H        11.2156115039       13.1896603244        4.5230798358
  H        18.4009982234        8.6956080955       10.8158017212
  H        22.7771473935       13.1417455276        3.1548111728
  H        26.8563585741       15.5062399813       10.9642565461
  H        17.7773597397       16.0288615102       11.3347150067
  H        22.7754709757        7.3566212835       11.3539559273
  C         8.7390048149        8.8225830016        5.3817840555
  C        15.3888214778        5.3769581386       10.8147404427
  C        14.1828181603       12.0293816493        1.4480870664
  C        20.5614048563        8.1044919668        6.4725008532
  C        11.3093224252        3.5679081426        6.5344368811
  C        18.0777089383        7.3300902529        1.4632114073
  C        11.7412251762        9.5885389594       10.8582931333
  C        17.9054462914       13.4053256594        5.4808706287
  C        12.0102725912        6.1174200642        1.1843667609
  C        12.3487796008       13.7476901949        6.4194282521
  C        17.5032362101        3.4483514216        5.4249604011
  C        17.3014611033       10.6888447071       10.8063995849
  C        12.0180262473        3.1619000810        5.3734116726
  C        12.3488531515       10.6361471308       10.8178370164
  C        17.5037424838        6.2635295402        1.4443253002
  C        17.3009482995       13.7530977676        6.4710481874
  C         8.7358819388        8.0061368003        6.5340161421
  C        15.3953719629       11.9902740553        1.4625022229
  C        14.1777642283        5.3741247605       10.8538964665
  C        20.5597107909        8.8027032104        5.4852331757
  C        11.3048587048        7.3494315675        1.1825106985
  C        18.0770744061        3.8217438471        6.4235501883
  C        11.7409526607       13.4387979245        5.4182232111
  C        17.9063863131        9.6393760459       10.8065497511
  C         5.0359384105        0.8554221930        0.5615085758
  C         7.6476152850        6.8386443143        8.4412074063
  C         7.6643767527       10.2248171390        3.6362713333
  C         8.7670339880       -0.0111981596        0.0083577637
  C         3.1407361494        4.0645385502        0.5896828636
  C        12.6792811054        1.4981299054        3.6349023150
  C         9.7377294528        3.1916150645        8.4326454730
  C         4.4641497965        7.6870840440       -0.0118868460
  C         3.7638085054        1.9695748536        3.3591229345
  C         9.7615432579        9.0355781805        0.2012618705
  C        12.6737292150        3.9190547372        0.2082313439
  C         4.3468554836        2.5177722113        7.0838606686
  C         7.7700896150        9.4454505090        4.6236067496
  C         7.4888545487        0.1749051612        0.1051781046
  C         6.2978829162        0.5583202717        0.5120631770
  C         7.7659282888        7.5056110088        7.3731895518
  C        10.3886925798        2.9737350986        7.3707072524
  C         3.9147914368        6.5015304550        0.1005552311
  C         3.6539637244        5.2439471558        0.3436966493
  C        12.0759777550        2.0098908200        4.6237825237
  C        12.0595189900        5.0219427230        0.3603887634
  C         3.8586463051        2.2472650932        5.8954526658
  C         3.6009924156        2.0085807982        4.6398554333
  C        10.3783560653        7.9367400291        0.3541936632
  O         7.4391328737       10.9926400389        2.6956575821
  O        18.6711985230        5.3647138217       11.4166089520
  O        10.7804520119       12.7034316416        1.2521841239
  O        20.6089771571        5.8157785733        8.6035323562
  O         9.0636552410        3.2739967548        9.4609166310
  O        20.2113908325        9.9045204512        1.2428100923
  O        10.0311744996        6.5679429714       11.6568933267
  O        19.0041053711       12.8150825170        2.6260376407
  O        13.2033246768        2.8453827524       -0.0615456218
  O        13.9583681020       15.1515302095        8.9297641322
  O        16.3509345567        2.1377370688        2.3553075001
  O        15.3378957176       13.1192849619       11.1676119645
  O        13.2007965224        0.8851512029        2.7044166188
  O        13.9694270886       13.4768202135       11.3040107198
  O        16.3215154436        2.9609249716        1.2345954774
  O        15.3264729472       14.9488685689        8.6031048327
  O         7.3986960924        6.2110616495        9.4709102107
  O        18.6718341847       12.5599884334        1.2658572577
  O        10.7226745273        5.3716178220       11.6488594038
  O        20.6036780072       10.0473626912        2.6078217199
  O         9.1263549106       10.0495390298       -0.0669995216
  O        20.1764681906        4.4999424729        8.9355323680
  O        10.0075600364       13.2918265854        2.2719719431
  O        18.9976834618        6.7344637415       11.2190236376
  O        16.8433248648       15.8422246682       11.1657658101
  O        22.0989220033        6.6799138958       11.2188350855
  O        22.1337075522       12.7372164808        2.5526281240
  O        27.6583427066       15.9685694639       11.2912722032
  O        15.1265274994        0.2505558031        0.1470912168
  O         7.7295460889       12.9240565127        0.1723920087
  O         7.7330762218        4.4852374613       12.1750789218
  O         3.8224195120        2.0269355944        2.1808961125
 Zr         8.7640165931       11.9491728457        1.1811144631
 Zr        20.5673000023        5.6766392597       10.6030542277
 Zr         8.7518116664        5.0423493407       10.8748587260
 Zr        20.5681127660       11.8743727356        1.8067006625
 Zr        14.7035369948        1.5967815521        1.1372038788
 Zr        15.1902786591       15.0213499904       10.6010804439
