46 
PDI molec optimized by CAM-B3LYPp2p, SG=2/m
  N        -5.68513097    -0.00129308     0.00000000
  C        -5.03778367    -1.23479287     0.00000000
  C        -5.04221060     1.23786845     0.00000000
  C        -3.55752836    -1.22127515     0.00000000
  C        -3.56027172     1.21761089     0.00000000
  C        -2.87242064    -2.41171465     0.00000000
  C        -2.84805273    -0.00124291     0.00000000
  C        -2.87494842     2.40828571     0.00000000
  C        -1.47366684    -2.42021410     0.00000000
  C        -1.42916387    -0.00060267     0.00000000
  C        -1.47628263     2.41833722     0.00000000
  C        -0.73600365    -1.24781369     0.00000000
  C        -0.73701614     1.24701610     0.00000000
  N         5.68513097     0.00129308     0.00000000
  C         5.03778367     1.23479287     0.00000000
  C         5.04221060    -1.23786845     0.00000000
  C         3.55752836     1.22127515     0.00000000
  C         3.56027172    -1.21761089     0.00000000
  C         2.87242064     2.41171465     0.00000000
  C         2.84805273     0.00124291     0.00000000
  C         2.87494842    -2.40828571     0.00000000
  C         1.47366684     2.42021410     0.00000000
  C         1.42916387     0.00060267     0.00000000
  C         1.47628263    -2.41833722     0.00000000
  C         0.73600365     1.24781369     0.00000000
  C         0.73701614    -1.24701610     0.00000000
  O        -5.68384960    -2.26639074     0.00000000
  O        -5.67262383     2.27885653     0.00000000
  O         5.68384960     2.26639074     0.00000000
  O         5.67262383    -2.27885653     0.00000000
  H        -3.43622411    -3.33775101     0.00000000
  H        -0.97466133    -3.38074687     0.00000000
  H        -3.43889496     3.33410846     0.00000000
  H        -0.97865635     3.37958603     0.00000000
  H         3.43622411     3.33775101     0.00000000
  H         0.97466133     3.38074687     0.00000000
  H         3.43889496    -3.33410846     0.00000000
  H         0.97865635    -3.37958603     0.00000000
  C        -7.14510804    -0.03620305     0.00000000
  H        -7.50215540    -0.56617816    -0.88466200
  H        -7.50215540    -0.56617816     0.88466200
  H        -7.50043814     0.99062873     0.00000000
  C         7.14510804     0.03620305     0.00000000
  H         7.50215540     0.56617816    -0.88466200
  H         7.50215540     0.56617816     0.88466200
  H         7.50043814    -0.99062873     0.00000000
