    1239
 i =      191, E =     -7029.9328223168
 Fe         8.5501580675        8.4471697711       17.8561502154
  N         9.7401669954        7.5136541129       16.3257214505
  N         9.3064041184        6.3908817343       15.6701067063
  N         7.0812815508        5.9212781227       16.8041321163
  N         7.0893440855        6.8949104527       17.7690003788
  N         9.6758533595        7.4454396342       19.3744651027
  N         9.6181732967        7.7487377688       20.7108616145
  N         7.7158207952        9.4376417775       20.7534239396
  N         7.3618312189        9.4202758349       19.4307599195
  B         7.7887778834        6.1094887123       15.4275968639
  H         7.6870613466        5.0780424895       14.8107460723
  H         7.3049445011        7.0543027517       14.8468657944
  B         9.1730978774        9.1476254113       21.2433081758
  H         9.9141136679       10.0042484355       20.8217309198
  H         9.1613744951        9.1028723498       22.4484837202
  H         6.0373262517        8.6505352435       15.7862888297
  H        11.4728633583        9.4412439037       18.8557109130
  C        11.0907544182        7.5343883236       16.2006450505
  H        11.6673712156        8.3341135349       16.6475103538
  C        11.5349752293        6.4280187999       15.4698343622
  H        12.5519461326        6.1719440345       15.1999905995
  C        10.3684387072        5.7269274967       15.1574063144
  H        10.2164743895        4.8136455154       14.5961189578
  C         6.3253047833        4.8791730711       17.2194420300
  H         6.1968608162        4.0159872850       16.5779414993
  C         5.8233275814        5.1648640411       18.4907974134
  H         5.1859567160        4.5407830724       19.1034065635
  C         6.3323455419        6.4298310187       18.7967269211
  H         6.2050158752        7.0264139804       19.6913469342
  C        10.1795304776        6.1880421369       19.2801814025
  H        10.3013559154        5.7219597958       18.3097824473
  C        10.4625470913        5.6815632594       20.5515357089
  H        10.8743217069        4.7130270703       20.8034020599
  C        10.0898010482        6.7019811202       21.4283530287
  H        10.1312009630        6.7622956722       22.5086340860
  C         6.6725319476        9.8769921868       21.4972365301
  H         6.7705904310        9.9621232352       22.5721607062
  C         5.6000780221       10.1568252337       20.6489292551
  H         4.6174719351       10.5188217097       20.9223936773
  C         6.0778360763        9.8519406664       19.3698245095
  H         5.5628585428        9.8994773625       18.4185200438
  S         5.1108119836       16.4967009784       16.4809623965
  S        10.5709056360       17.4382731172       17.5699557732
  N         7.5383644936        9.8755504491       16.4975817594
  N         9.8749831512       10.2120398761       17.8008214753
  C         8.0341049769       11.1443557474       16.5869663058
  C         6.3911071126        9.6797268152       15.8370977272
  C         5.6845727164       10.7339111396       15.2322914915
  H         4.7771048279       10.5177755556       14.6711977182
  C         6.1541561609       12.0330611535       15.3615844485
  H         5.6226278408       12.8681241050       14.9071875583
  C         7.3472056343       12.2824296749       16.0837438801
  C         7.8837387382       13.6167001578       16.2981220866
  C         9.1885954994       13.7524982092       16.7726578701
  C         9.9170034451       12.5936740355       17.2419939210
  C        11.2028030770       12.6814645722       17.8359825999
  H        11.7107990526       13.6435612534       17.8660482089
  C        11.7810176460       11.5514795932       18.3925104255
  H        12.7609989814       11.5954190576       18.8638154980
  C        11.0752525308       10.3358015239       18.3785668123
  C         9.3074811425       11.3103900210       17.2273128455
  C         7.0092521609       14.7961830716       16.0997208675
  C         7.3999733083       16.0135405618       15.4429802701
  H         8.3417701946       16.1321918498       14.9135708909
  C         6.4920891409       17.0364475855       15.5742821733
  C         5.7632451452       14.9106530520       16.7197930037
  C         6.6163140794       18.4676122568       15.1438083368
  H         7.4965898635       18.5896785911       14.4985030705
  H         5.7337029492       18.8175186810       14.5900004330
  H         6.7449990243       19.1319446517       16.0129089407
  C         5.0216225657       13.9440577701       17.6024508362
  H         5.7169277099       13.2536072158       18.1001205812
  H         4.4622193683       14.4768907346       18.3836964715
  H         4.2972526738       13.3335670406       17.0397166484
  C         9.8646579478       15.0722914589       16.8726088724
  C        10.9159623735       15.4643660638       15.9777983655
  H        11.2862150773       14.8311815782       15.1733746768
  C        11.4047884554       16.7292445828       16.2201420470
  C         9.5690522199       16.0425200111       17.8140735427
  C        12.4907453575       17.4688749490       15.4939634446
  H        12.0983260728       18.3354810611       14.9389122602
  H        13.2644591655       17.8407290402       16.1819415359
  H        12.9767427125       16.8007132842       14.7699011235
  C         8.5291135749       16.0157585198       18.8944547562
  H         8.2538549320       14.9779543707       19.1286829152
  H         8.8893015763       16.4887416516       19.8185359907
  H         7.6130364568       16.5404502284       18.5791801080
  C         0.0000000000        0.0000000000        1.5540000000
  C         0.0000000000        1.4230000000        1.5540000000
  C         2.4640000000        0.0000000000        1.5550000000
  C         2.4640000000        1.4230000000        1.5540000000
  C         4.9280000000        0.0000000000        1.5550000000
  C         4.9280000000        1.4230000000        1.5540000000
  C         7.3920000000        0.0000000000        1.5540000000
  C         7.3920000000        1.4230000000        1.5540000000
  C        -1.2320000000        2.1340000000        1.5550000000
  C        -1.2320000000        3.5560000000        1.5540000000
  C         1.2320000000        2.1340000000        1.5550000000
  C         1.2320000000        3.5560000000        1.5540000000
  C         3.6960000000        2.1340000000        1.5550000000
  C         3.6960000000        3.5560000000        1.5540000000
  C         6.1600000000        2.1340000000        1.5550000000
  C         6.1600000000        3.5560000000        1.5540000000
  C        -2.4640000000        4.2680000000        1.5550000000
  C        -2.4640000000        5.6900000000        1.5540000000
  C        -0.0000000000        4.2680000000        1.5550000000
  C         0.0000000000        5.6900000000        1.5540000000
  C         2.4640000000        4.2680000000        1.5550000000
  C         2.4640000000        5.6900000000        1.5540000000
  C         4.9280000000        4.2680000000        1.5550000000
  C         4.9280000000        5.6900000000        1.5540000000
  C        -3.6960000000        6.4020000000        1.5540000000
  C        -3.6960000000        7.8240000000        1.5540000000
  C        -1.2320000000        6.4020000000        1.5550000000
  C        -1.2320000000        7.8240000000        1.5540000000
  C         1.2320000000        6.4020000000        1.5550000000
  C         1.2320000000        7.8240000000        1.5540000000
  C         3.6960000000        6.4020000000        1.5540000000
  C         3.6960000000        7.8240000000        1.5540000000
  C         9.8560000000       -0.0000000000        1.5550000000
  C         9.8560000000        1.4230000000        1.5540000000
  C        12.3200000000        0.0000000000        1.5550000000
  C        12.3200000000        1.4230000000        1.5540000000
  C        14.7840000000       -0.0000000000        1.5540000000
  C        14.7840000000        1.4230000000        1.5540000000
  C        17.2480000000        0.0000000000        1.5550000000
  C        17.2480000000        1.4230000000        1.5540000000
  C         8.6240000000        2.1340000000        1.5550000000
  C         8.6240000000        3.5560000000        1.5540000000
  C        11.0880000000        2.1340000000        1.5550000000
  C        11.0880000000        3.5560000000        1.5540000000
  C        13.5520000000        2.1340000000        1.5550000000
  C        13.5520000000        3.5560000000        1.5540000000
  C        16.0160000000        2.1340000000        1.5550000000
  C        16.0160000000        3.5560000000        1.5540000000
  C         7.3920000000        4.2680000000        1.5550000000
  C         7.3920000000        5.6900000000        1.5540000000
  C         9.8560000000        4.2680000000        1.5550000000
  C         9.8560000000        5.6900000000        1.5540000000
  C        12.3200000000        4.2680000000        1.5550000000
  C        12.3200000000        5.6900000000        1.5540000000
  C        14.7840000000        4.2680000000        1.5550000000
  C        14.7840000000        5.6900000000        1.5540000000
  C         6.1600000000        6.4020000000        1.5550000000
  C         6.1600000000        7.8240000000        1.5540000000
  C         8.6240000000        6.4020000000        1.5550000000
  C         8.6240000000        7.8240000000        1.5540000000
  C        11.0880000000        6.4020000000        1.5540000000
  C        11.0880000000        7.8240000000        1.5540000000
  C        13.5520000000        6.4020000000        1.5550000000
  C        13.5520000000        7.8240000000        1.5540000000
  C        19.7120000000       -0.0000000000        1.5550000000
  C        19.7120000000        1.4230000000        1.5540000000
  C        22.1760000000       -0.0000000000        1.5540000000
  C        22.1760000000        1.4230000000        1.5540000000
  C        24.6400000000        0.0000000000        1.5550000000
  C        24.6400000000        1.4230000000        1.5540000000
  C        27.1040000000       -0.0000000000        1.5550000000
  C        27.1040000000        1.4230000000        1.5540000000
  C        18.4800000000        2.1340000000        1.5550000000
  C        18.4800000000        3.5560000000        1.5540000000
  C        20.9440000000        2.1340000000        1.5550000000
  C        20.9440000000        3.5560000000        1.5540000000
  C        23.4080000000        2.1340000000        1.5550000000
  C        23.4080000000        3.5560000000        1.5540000000
  C        25.8720000000        2.1340000000        1.5550000000
  C        25.8720000000        3.5560000000        1.5540000000
  C        17.2480000000        4.2680000000        1.5550000000
  C        17.2480000000        5.6900000000        1.5540000000
  C        19.7120000000        4.2680000000        1.5550000000
  C        19.7120000000        5.6900000000        1.5540000000
  C        22.1760000000        4.2680000000        1.5550000000
  C        22.1760000000        5.6900000000        1.5540000000
  C        24.6400000000        4.2680000000        1.5550000000
  C        24.6400000000        5.6900000000        1.5540000000
  C        16.0160000000        6.4020000000        1.5550000000
  C        16.0160000000        7.8240000000        1.5540000000
  C        18.4800000000        6.4020000000        1.5540000000
  C        18.4800000000        7.8240000000        1.5540000000
  C        20.9440000000        6.4020000000        1.5550000000
  C        20.9440000000        7.8240000000        1.5540000000
  C        23.4080000000        6.4020000000        1.5550000000
  C        23.4080000000        7.8240000000        1.5540000000
  C        -4.9280000000        8.5360000000        1.5550000000
  C        -4.9280000000        9.9580000000        1.5540000000
  C        -2.4640000000        8.5360000000        1.5550000000
  C        -2.4640000000        9.9580000000        1.5540000000
  C        -0.0000000000        8.5360000000        1.5550000000
  C        -0.0000000000        9.9580000000        1.5540000000
  C         2.4640000000        8.5360000000        1.5550000000
  C         2.4640000000        9.9580000000        1.5540000000
  C        -6.1600000000       10.6690000000        1.5550000000
  C        -6.1600000000       12.0920000000        1.5540000000
  C        -3.6960000000       10.6700000000        1.5550000000
  C        -3.6960000000       12.0920000000        1.5540000000
  C        -1.2320000000       10.6690000000        1.5550000000
  C        -1.2320000000       12.0920000000        1.5540000000
  C         1.2320000000       10.6690000000        1.5550000000
  C         1.2320000000       12.0920000000        1.5540000000
  C        -7.3920000000       12.8030000000        1.5550000000
  C        -7.3920000000       14.2260000000        1.5540000000
  C        -4.9280000000       12.8030000000        1.5550000000
  C        -4.9280000000       14.2260000000        1.5540000000
  C        -2.4640000000       12.8030000000        1.5550000000
  C        -2.4640000000       14.2260000000        1.5540000000
  C         0.0000000000       12.8030000000        1.5550000000
  C        -0.0000000000       14.2260000000        1.5540000000
  C        -8.6240000000       14.9370000000        1.5550000000
  C        -8.6240000000       16.3600000000        1.5540000000
  C        -6.1600000000       14.9370000000        1.5550000000
  C        -6.1600000000       16.3600000000        1.5540000000
  C        -3.6960000000       14.9370000000        1.5550000000
  C        -3.6960000000       16.3600000000        1.5540000000
  C        -1.2320000000       14.9370000000        1.5550000000
  C        -1.2320000000       16.3600000000        1.5540000000
  C         4.9280000000        8.5360000000        1.5550000000
  C         4.9280000000        9.9580000000        1.5540000000
  C         7.3920000000        8.5360000000        1.5550000000
  C         7.3920000000        9.9580000000        1.5540000000
  C         9.8560000000        8.5360000000        1.5550000000
  C         9.8560000000        9.9580000000        1.5540000000
  C        12.3200000000        8.5360000000        1.5550000000
  C        12.3200000000        9.9580000000        1.5540000000
  C         3.6960000000       10.6700000000        1.5550000000
  C         3.6960000000       12.0920000000        1.5540000000
  C         6.1600000000       10.6690000000        1.5550000000
  C         6.1600000000       12.0920000000        1.5540000000
  C         8.6240000000       10.6690000000        1.5550000000
  C         8.6240000000       12.0920000000        1.5540000000
  C        11.0880000000       10.6700000000        1.5550000000
  C        11.0880000000       12.0920000000        1.5540000000
  C         2.4640000000       12.8030000000        1.5550000000
  C         2.4640000000       14.2260000000        1.5540000000
  C         4.9280000000       12.8030000000        1.5550000000
  C         4.9280000000       14.2260000000        1.5540000000
  C         7.3920000000       12.8030000000        1.5550000000
  C         7.3920000000       14.2260000000        1.5540000000
  C         9.8560000000       12.8030000000        1.5550000000
  C         9.8560000000       14.2260000000        1.5540000000
  C         1.2320000000       14.9370000000        1.5550000000
  C         1.2320000000       16.3600000000        1.5540000000
  C         3.6960000000       14.9370000000        1.5550000000
  C         3.6960000000       16.3600000000        1.5540000000
  C         6.1600000000       14.9370000000        1.5550000000
  C         6.1600000000       16.3600000000        1.5540000000
  C         8.6240000000       14.9370000000        1.5550000000
  C         8.6240000000       16.3600000000        1.5540000000
  C        14.7840000000        8.5360000000        1.5550000000
  C        14.7840000000        9.9580000000        1.5540000000
  C        17.2480000000        8.5360000000        1.5550000000
  C        17.2480000000        9.9580000000        1.5540000000
  C        19.7120000000        8.5360000000        1.5550000000
  C        19.7120000000        9.9580000000        1.5540000000
  C        22.1760000000        8.5360000000        1.5550000000
  C        22.1760000000        9.9580000000        1.5540000000
  C        13.5520000000       10.6690000000        1.5550000000
  C        13.5520000000       12.0920000000        1.5540000000
  C        16.0160000000       10.6690000000        1.5550000000
  C        16.0160000000       12.0920000000        1.5540000000
  C        18.4800000000       10.6700000000        1.5550000000
  C        18.4800000000       12.0920000000        1.5540000000
  C        20.9440000000       10.6690000000        1.5550000000
  C        20.9440000000       12.0920000000        1.5540000000
  C        12.3200000000       12.8030000000        1.5550000000
  C        12.3200000000       14.2260000000        1.5540000000
  C        14.7840000000       12.8030000000        1.5550000000
  C        14.7840000000       14.2260000000        1.5540000000
  C        17.2480000000       12.8030000000        1.5550000000
  C        17.2480000000       14.2260000000        1.5540000000
  C        19.7120000000       12.8030000000        1.5550000000
  C        19.7120000000       14.2260000000        1.5540000000
  C        11.0880000000       14.9370000000        1.5550000000
  C        11.0880000000       16.3600000000        1.5540000000
  C        13.5520000000       14.9370000000        1.5550000000
  C        13.5520000000       16.3600000000        1.5540000000
  C        16.0160000000       14.9370000000        1.5550000000
  C        16.0160000000       16.3600000000        1.5540000000
  C        18.4800000000       14.9370000000        1.5550000000
  C        18.4800000000       16.3600000000        1.5540000000
  C        -9.8560000000       17.0710000000        1.5550000000
  C        -9.8560000000       18.4940000000        1.5540000000
  C        -7.3920000000       17.0710000000        1.5550000000
  C        -7.3920000000       18.4940000000        1.5540000000
  C        -4.9280000000       17.0710000000        1.5550000000
  C        -4.9280000000       18.4940000000        1.5540000000
  C        -2.4640000000       17.0710000000        1.5550000000
  C        -2.4640000000       18.4940000000        1.5540000000
  C       -11.0880000000       19.2050000000        1.5540000000
  C       -11.0880000000       20.6280000000        1.5540000000
  C        -8.6240000000       19.2050000000        1.5550000000
  C        -8.6240000000       20.6270000000        1.5540000000
  C        -6.1600000000       19.2050000000        1.5550000000
  C        -6.1600000000       20.6270000000        1.5540000000
  C        -3.6960000000       19.2050000000        1.5540000000
  C        -3.6960000000       20.6280000000        1.5540000000
  C       -12.3200000000       21.3390000000        1.5550000000
  C       -12.3200000000       22.7610000000        1.5540000000
  C        -9.8560000000       21.3390000000        1.5550000000
  C        -9.8560000000       22.7610000000        1.5540000000
  C        -7.3920000000       21.3390000000        1.5550000000
  C        -7.3920000000       22.7610000000        1.5540000000
  C        -4.9280000000       21.3390000000        1.5550000000
  C        -4.9280000000       22.7610000000        1.5540000000
  C       -13.5520000000       23.4730000000        1.5550000000
  C       -13.5520000000       24.8950000000        1.5540000000
  C       -11.0880000000       23.4730000000        1.5550000000
  C       -11.0880000000       24.8950000000        1.5540000000
  C        -8.6240000000       23.4730000000        1.5550000000
  C        -8.6240000000       24.8950000000        1.5540000000
  C        -6.1600000000       23.4730000000        1.5550000000
  C        -6.1600000000       24.8950000000        1.5540000000
  C         0.0000000000       17.0710000000        1.5550000000
  C        -0.0000000000       18.4940000000        1.5540000000
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  C         2.4640000000       18.4940000000        1.5540000000
  C         4.9280000000       17.0710000000        1.5550000000
  C         4.9280000000       18.4940000000        1.5540000000
  C         7.3920000000       17.0710000000        1.5550000000
  C         7.3920000000       18.4940000000        1.5540000000
  C        -1.2320000000       19.2050000000        1.5550000000
  C        -1.2320000000       20.6270000000        1.5540000000
  C         1.2320000000       19.2050000000        1.5550000000
  C         1.2320000000       20.6270000000        1.5540000000
  C         3.6960000000       19.2050000000        1.5540000000
  C         3.6960000000       20.6280000000        1.5540000000
  C         6.1600000000       19.2050000000        1.5550000000
  C         6.1600000000       20.6270000000        1.5540000000
  C        -2.4640000000       21.3390000000        1.5550000000
  C        -2.4640000000       22.7610000000        1.5540000000
  C         0.0000000000       21.3390000000        1.5550000000
  C        -0.0000000000       22.7610000000        1.5540000000
  C         2.4640000000       21.3390000000        1.5550000000
  C         2.4640000000       22.7610000000        1.5540000000
  C         4.9280000000       21.3390000000        1.5550000000
  C         4.9280000000       22.7610000000        1.5540000000
  C        -3.6960000000       23.4730000000        1.5550000000
  C        -3.6960000000       24.8950000000        1.5540000000
  C        -1.2320000000       23.4730000000        1.5550000000
  C        -1.2320000000       24.8950000000        1.5540000000
  C         1.2320000000       23.4730000000        1.5550000000
  C         1.2320000000       24.8950000000        1.5540000000
  C         3.6960000000       23.4730000000        1.5550000000
  C         3.6960000000       24.8950000000        1.5540000000
  C         9.8560000000       17.0710000000        1.5550000000
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  C        12.3200000000       17.0710000000        1.5550000000
  C        12.3200000000       18.4940000000        1.5540000000
  C        14.7840000000       17.0710000000        1.5550000000
  C        14.7840000000       18.4940000000        1.5540000000
  C        17.2480000000       17.0710000000        1.5550000000
  C        17.2480000000       18.4940000000        1.5540000000
  C         8.6240000000       19.2050000000        1.5550000000
  C         8.6240000000       20.6270000000        1.5540000000
  C        11.0880000000       19.2050000000        1.5540000000
  C        11.0880000000       20.6280000000        1.5540000000
  C        13.5520000000       19.2050000000        1.5550000000
  C        13.5520000000       20.6270000000        1.5540000000
  C        16.0160000000       19.2050000000        1.5550000000
  C        16.0160000000       20.6270000000        1.5540000000
  C         7.3920000000       21.3390000000        1.5550000000
  C         7.3920000000       22.7610000000        1.5540000000
  C         9.8560000000       21.3390000000        1.5550000000
  C         9.8560000000       22.7610000000        1.5540000000
  C        12.3200000000       21.3390000000        1.5550000000
  C        12.3200000000       22.7610000000        1.5540000000
  C        14.7840000000       21.3390000000        1.5550000000
  C        14.7840000000       22.7610000000        1.5540000000
  C         6.1600000000       23.4730000000        1.5550000000
  C         6.1600000000       24.8950000000        1.5540000000
  C         8.6240000000       23.4730000000        1.5550000000
  C         8.6240000000       24.8950000000        1.5540000000
  C        11.0880000000       23.4730000000        1.5550000000
  C        11.0880000000       24.8950000000        1.5540000000
  C        13.5520000000       23.4730000000        1.5550000000
  C        13.5520000000       24.8950000000        1.5540000000
  C         0.0009602258       -0.0048104281        4.9973151537
  C         1.2329867010        0.7064727955        4.9972238402
  C         2.4649580806       -0.0047956657        4.9972041468
  C         3.6969833369        0.7064950890        4.9967831668
  C         4.9289574223       -0.0047588603        4.9964590479
  C         6.1609730928        0.7065517872        4.9958017505
  C         7.3929443032       -0.0046987170        4.9954012436
  C         8.6249592065        0.7066132562        4.9947365134
  C        -1.2310390703        2.1290961329        4.9968507520
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  C        14.7879346239       24.1820364911       11.8696998851
