      81
 i =      118, E =      -512.5830847420
  C        -9.3190995523        2.7262750325        0.4098699896
  C       -10.5351749446        3.4414980407        0.2636476051
  C       -10.4932540016        4.8284180932        0.2008814090
  C        -9.2876776627        5.5608115370        0.2358072082
  C        -9.2754385609        7.0234390038        0.2000735784
  C       -10.4681810411        7.7717295515        0.1075708878
  C       -10.4891543335        9.1602604925        0.1001599519
  C        -9.2636673883        9.8631024301        0.2277576502
  C        -8.0815618243        9.1406087087        0.2964009064
  C        -8.0396022256        7.7278741292        0.2658360273
  C        -6.7721870501        6.9990520223        0.2996862979
  C        -5.5419497786        7.6707590107        0.3051561736
  C        -4.3265685286        6.9728281719        0.3127054351
  C        -4.3386801022        5.5302158780        0.2923708012
  C        -5.5660604006        4.8545166712        0.2867680495
  C        -6.7837995844        5.5486980302        0.3045109775
  C        -8.0623663064        4.8401339933        0.3155592702
  C        -8.1251677790        3.4321923780        0.4219558264
  C         7.1098609096        9.0092850784        0.1265532472
  C         7.0660660262        7.6213507067        0.1085839535
  C         5.8609887573        6.8916842385        0.1884197335
  C         5.8473658956        5.4286631788        0.1927689778
  C         7.0389084932        4.6754809469        0.1296756820
  C         7.0559176657        3.2871332291        0.1594598193
  C         5.8282691079        2.5903011104        0.2980193346
  C         4.6477713550        3.3171195634        0.3368875809
  C         4.6102580981        4.7282333680        0.2665100053
  C         3.3449979703        5.4597114779        0.2817234346
  C         2.1152856293        4.7881163906        0.2681312267
  C         0.9010874197        5.4861526434        0.2873834194
  C         0.9140369688        6.9286128693        0.3159222411
  C         2.1412235023        7.6040915350        0.3138994771
  C         3.3587369767        6.9096841954        0.2963041754
  C         4.6379275187        7.6161360501        0.2702963614
  C         4.7034703460        9.0271151940        0.3274484722
  C         5.8972003320        9.7305698496        0.2704024250
  N        -9.3781961056        1.3142763259        0.4738215381
  N       -11.7439712137        2.7120044643        0.2642807458
  N       -11.6855582822        9.9073616560        0.0398398607
  N        -9.3017437129       11.2771423272        0.2086447761
  N        -3.0672523757        7.4682288688        0.3231717503
  N        -3.0874433594        5.0135536658        0.2754056472
  N         8.3175463525        9.7381536046        0.0764943912
  N         8.2506914770        2.5356322590        0.1306170247
  N         5.8624858640        1.1764572948        0.3252667815
  N        -0.3581700470        4.9912996598        0.2752238970
  N        -0.3364586064        7.4458051492        0.3269621375
  N         5.9591761325       11.1438784209        0.2803221736
  H        -8.4800656552        0.9009756639        0.7268456967
  H       -10.0935909405        0.9898290839        1.1303588689
  H       -12.5421325140        3.2739788843       -0.0320946784
  H       -11.6842631830        1.8692021098       -0.3131848198
  H       -11.4443080816        5.3521325209        0.1109829034
  H       -11.4252793794        7.2584663495        0.0219329755
  H       -12.4865486783        9.3432366245       -0.2446986126
  H       -11.6005716975       10.7186832813       -0.5782392781
  H       -10.0183901039       11.6501201310        0.8373332049
  H        -8.3999749384       11.6919932705        0.4454901714
  H        -7.1562576648        9.7069240695        0.3935472964
  H        -5.5016308027        8.7584558359        0.2912402368
  H        -5.5471477916        3.7665852767        0.2556382524
  H        -7.2073732675        2.8588035199        0.5453046905
  H         9.1117807945        9.1655046938       -0.2096480716
  H         8.2467583156       10.5585226576       -0.5310187312
  H         8.0145572819        7.0940665232        0.0134212025
  H         7.9982046194        5.1839527578        0.0413808129
  H         9.0560099800        3.0906808152       -0.1593586891
  H         8.1699434818        1.7093549201       -0.4677891645
  H         6.5739385010        0.8219127689        0.9701568814
  H         4.9577029496        0.7717032956        0.5678748024
  H         3.7204315249        2.7571943280        0.4499584102
  H         2.0751354498        3.7010978150        0.2290170405
  H         2.1210094224        8.6922858716        0.3111826117
  H         3.7879829493        9.6064423593        0.4384450418
  H        -2.9745541816        8.4858824878        0.3310974625
  H        -3.0114167955        3.9946342957        0.2606737599
  H        -0.4515923986        3.9741108663        0.2493847038
  H        -0.4121094610        8.4646758098        0.3468018801
  H         5.0654461041       11.5679851214        0.5309814406
  H         6.6838842929       11.4905820555        0.9149735070
 Ni        -1.7114595673        6.2299827195        0.3002910947
