      64
 i =      191, E =     -1335.1180062541
  C        -4.9655290138       -5.2096182250       -1.9202718348
  C        -5.2607281904       -4.9544781710        1.7643369604
  C        -4.7921679091       -3.1977604259       -0.1110244299
  C        -4.8021151010       -1.9179747723       -4.9967687657
  C        -4.8515177362        0.0895435728       -3.1957408251
  C        -5.3012943686       -0.1844964402        3.2779924752
  C        -5.4115738207        1.7519678811       -5.1312696647
  C        -5.3783687827        3.2795946413        0.0075375176
  C        -3.2688741427       -5.2683315002        0.0704698060
  C        -3.2835555815        0.2084748352       -5.2747788622
  C        -1.7796026513       -5.5135660650       -5.3972881492
  C        -1.6701924956        0.4446607623        0.4052606421
  C        -0.1304750649       -5.0487626574       -3.2758268307
  C         0.2139196184       -5.0229482030        3.1822357624
  C        -0.3025945076       -3.2754749782       -5.1044716597
  C        -0.1944116940       -1.6778918575        0.0917041174
  C        -0.1246609639        0.1594632068       -1.7483139123
  C         0.3616346930        0.0392053054        1.9292699576
  C         0.4052282893        1.9930553618        0.0015035122
  C         0.3038094724        3.1985365663       -5.0301636709
  C         1.8252700238       -4.8152263753       -4.9382573358
  C         1.9443651314       -0.1697127777       -0.1907971551
  C         3.2581231423       -4.6742202166       -0.2468271174
  C         3.2643827277       -0.3530697539       -4.7502918184
 Zn        -5.2982448639       -5.1713770542       -5.1764159729
 Fe        -5.1211898513       -5.0259926141       -0.0862755272
 Fe        -5.1102915800       -0.0820071153       -5.0245767550
 Zn        -5.1508387622        0.0726027361        0.0742376905
 Fe         0.0096060465       -5.1094264914       -5.1184081651
 Zn        -0.0052031114       -5.0240888508        0.0053913631
 Zn         0.0852285764       -0.0038963903       -5.0431376699
 Fe         0.1435629999        0.1483010612        0.0806777251
  N        -4.8171204513       -5.3622510609       -3.0886052030
  N        -5.3131708526       -4.9441873945        2.9440951928
  N        -4.5783715247       -3.0826392295       -5.0332389121
  N        -4.5626905615       -2.0328925316       -0.0777119446
  N        -4.6447916829        0.2443267641       -2.0360732235
  N        -5.3222385649       -0.2353292938        2.0977738157
  N        -5.4559410646        2.1024352948        0.0812065822
  N        -5.5475982456        2.9231339062       -5.1948486265
  N        -2.9344821237       -5.7690349881       -5.5080792322
  N        -2.8463595996        0.5001438974        0.5682340012
  N        -2.0948414130       -5.3696390137        0.1596363086
  N        -2.1195231610        0.3922747590       -5.4151210094
  N        -0.2364052762       -4.8835582079       -2.1072811868
  N         0.3235298538       -4.8689691934        2.0185671064
  N        -0.4769430398       -2.8295789655        0.0629111701
  N        -0.4985825279       -2.1081561510       -5.0128009343
  N        -0.3518299803        0.0870820251       -2.9120921839
  N         0.4073641687       -0.1572625177        3.0923134614
  N         0.4129003361        2.0317151379       -4.8786652251
  N         0.5066627856        3.1566168112       -0.1598154616
  N         2.1116618261       -4.3817856857       -0.3302719101
  N         2.1062440364       -0.4925984025       -4.5410019445
  N         2.9829658555       -4.6205613684       -4.7973224965
  N         3.0870228712       -0.4036298148       -0.4019084449
  K        -2.6587917406       -3.8286188886       -3.3677300234
  K         2.5891891220        2.1607535397       -2.5353213722
  K        -3.5565945697        2.6285572473        2.4486217801
  K         2.3995597199       -2.7045199713        2.1485435628
  K        -2.5145142489       -1.3262919276       -1.6033826570
  K        -2.4840092264       -1.9190928911        2.5927354384
  K        -2.4248302309        2.4146989385       -3.2629031949
  K         1.9681859294       -2.6072264247       -2.5538330254
