       46
  i =       15, E =     -1297.8476400978 (b3lyp/6311++G**)
  C        -1.4904472432       -0.6114677751       -1.5541690260
  C        -2.8052395283       -1.3659419311       -1.4485838212
  C        -3.8810024326       -0.4893584270       -0.8022352729
  C        -3.4339948824        0.0119716913        0.5743008282
  C        -2.1439184797        0.8313129284        0.4973316338
  C        -1.6099685463        1.2966798650        1.8594875631
  O        -0.4862146458       -1.4276096210       -1.9153052339
  O        -3.2244312391       -1.6630205750       -2.7604176535
  O        -5.0738236287       -1.2137222175       -0.5816350834
  O        -4.3925954145        0.8780209364        1.1519585744
  O        -2.2776892452        2.4635185567        2.2692580116
  O        -1.1332771183       -0.0778267662       -0.1228052227
  H        -1.5804388341        0.2928701843       -2.1689480593
  H        -2.6484274059       -2.2696461205       -0.8425745550
  H        -4.0674449403        0.3776180881       -1.4568557623
  H        -3.2602236430       -0.8626313472        1.2215354802
  H        -2.2699452462        1.6990552209       -0.1600143886
  H        -0.5497453368        1.5604102816        1.7637901985
  H        -1.6888536629        0.4773030995        2.5888990105
  H        -2.5767921671       -2.2459659987       -3.2052722071
  H        -5.4337703739       -1.5011862911       -1.4317124695
  H        -5.2561614381        0.4407877658        1.1230582632
  H        -3.2170089761        2.2580289981        2.3869815995
  C         3.3278994098       -1.1877904841       -3.5135139170
  C         2.9908357470       -0.0763800415       -2.4898112015
  C         1.7187778713       -0.4462610414       -1.7292583387
  C         0.6073320500       -0.8825848366       -2.6797289935
  C         1.0912084230       -1.9595379214       -3.6620481228
  C         0.0457024069       -2.3116363936       -4.7334794266
  O         4.3427361406       -0.7873579095       -4.3694142579
  O         4.1179972613        0.0188800408       -1.6390780495
  O         1.2421749908        0.6414833037       -0.8774763536
  O        -1.0890805755       -2.9947375998       -4.1907898444
  O         2.2141892477       -1.4351511398       -4.3505227585
  H         3.5964192615       -2.1077069745       -2.9604582263
  H         2.8373148560        0.8462096610       -3.0739502885
  H         1.9428399584       -1.2591813855       -1.0320410433
  H         0.2501701636       -0.0216293497       -3.2629075556
  H         1.3572636810       -2.8705597763       -3.1002869698
  H         0.5385984636       -2.9073477296       -5.5082637842
  H        -0.3237229760       -1.3962427392       -5.2065860325
  H         5.1416553821       -0.6327042832       -3.8467723713
  H         4.1013929649        0.8348809936       -1.1255958336
  H        -0.2035995572        0.3273457601       -0.2203285925
  H        -0.9442663604       -3.9474230098       -4.2157549359
  H         1.3498138841        1.4895871548       -1.3327738992
