       46
  i =       75, E =     -1297.8466920291 (trans,b3lyp/6311++G**)
  C        -1.4726098651       -0.6159408544       -1.4109393871
  C        -2.7574208619       -1.4617881965       -1.4029427407
  C        -3.9128874562       -0.6370374152       -0.8300557578
  C        -3.5040930606       -0.0933319202        0.5137339928
  C        -2.2199781831        0.7416978703        0.4412477588
  C        -1.7716274418        1.2269825159        1.8216164952
  O        -0.4315412782       -1.4300168415       -1.7629035628
  O        -3.1498373934       -1.8204769829       -2.6993923865
  O        -5.0989135194       -1.3763818386       -0.6017310801
  O        -4.6120420503        0.8258959271        0.9787214759
  O        -2.9395428553        1.8422137277        2.4316171051
  O        -1.2058897742       -0.1040464107       -0.0608460635
  H        -1.5796739490        0.2445915338       -2.0911202473
  H        -2.5731092592       -2.3384831726       -0.7618012415
  H        -4.1065356660        0.2014102407       -1.5181149196
  H        -3.4249991501       -0.8900229559        1.2594984687
  H        -2.3939574402        1.6081092012       -0.2174107775
  H        -0.9663438601        1.9596816067        1.7233008932
  H        -1.4323135575        0.3762266382        2.4224533395
  H        -2.4522161687       -2.3619370730       -3.1344889901
  H        -5.3622722829       -1.8108618528       -1.4261268746
  H        -5.4534157760        0.3417277622        1.0910569401
  H        -2.7368436179        2.2717103829        3.2724963035
  C         3.2838549625       -1.2354567911       -3.6149767493
  C         3.0004293753       -0.1144905243       -2.6069883873
  C         1.8231227643       -0.5029601161       -1.7179585576
  C         0.6280195724       -0.8985944118       -2.5863641816
  C         1.0263155872       -1.9767047479       -3.6101994932
  C        -0.0689103045       -2.3181607479       -4.6303422594
  O         4.2572063980       -0.8736581160       -4.5404209389
  O         4.1916746318        0.0776839982       -1.8606181744
  O         1.5300281588        0.6163708498       -0.8844741209
  O        -1.1413115848       -3.0938178893       -4.0775094343
  O         2.1149407757       -1.4884365508       -4.3793947379
  H         3.5718630008       -2.1561899768       -3.0710777865
  H         2.7424538559        0.7884879070       -3.1807410956
  H         2.1151777017       -1.3688206908       -1.1036773098
  H         0.2647406889       -0.0124339747       -3.1243847994
  H         1.3087062813       -2.8955553524       -3.0656806419
  H         0.4032926969       -2.8440655962       -5.4668622412
  H        -0.5211878829       -1.4034489229       -5.0237917802
  H         4.9958269193       -0.4830066926       -4.0524902645
  H         4.0495791541        0.7957389570       -1.2310447496
  H         0.8451489451        0.3549009690       -0.2536486194
  H        -0.8729144889       -4.0160806215       -3.9938585541
  H        -4.2371768814        1.3306965387        1.7964959373
