62 
NDI-hex molec optimized by CAM-B3LYPp2p, SG=2/my
  N        -3.52491365     0.00000000     0.02087596
  C        -2.88357049    -1.23984100    -0.00994532
  C        -2.88357049     1.23984100    -0.00994532
  C        -1.39812584    -1.22936200    -0.00386097
  C        -1.39812584     1.22936200    -0.00386097
  C        -0.70350318    -2.41726900    -0.00316593
  C        -0.70481196     0.00000000    -0.00138924
  C        -0.70350318     2.41726900    -0.00316593
  C         0.70350318    -2.41726900     0.00316593
  C         0.70481196     0.00000000     0.00138924
  C         0.70350318     2.41726900     0.00316593
  C         1.39812584    -1.22936200     0.00386097
  C         1.39812584     1.22936200     0.00386097
  C         2.88357049    -1.23984100     0.00994532
  C         2.88357049     1.23984100     0.00994532
  N         3.52491365     0.00000000    -0.02087596
  O        -3.52172100    -2.27455300    -0.03573687
  O        -3.52172100     2.27455300    -0.03573687
  O         3.52172100    -2.27455300     0.03573687
  O         3.52172100     2.27455300     0.03573687
  H        -1.26217197    -3.34627200    -0.00665894
  H        -1.26217197     3.34627200    -0.00665894
  H         1.26217197    -3.34627200     0.00665894
  H         1.26217197     3.34627200     0.00665894
  C        -4.99431781     0.00000000     0.02029867
  H        -5.31056596     0.88961800     0.56495650
  H        -5.31056596    -0.88961800     0.56495650
  C        -5.57573843     0.00000000    -1.38951881
  H        -5.20936866     0.88365600    -1.92478449
  H        -5.20936866    -0.88365600    -1.92478449
  C        -7.10265782     0.00000000    -1.37590565
  H        -7.46236882    -0.87861200    -0.82341430
  H        -7.46236882     0.87861200    -0.82341430
  C        -7.71305730     0.00000000    -2.77588412
  H        -7.35245135    -0.87778900    -3.32931057
  H        -7.35245135     0.87778900    -3.32931057
  C        -9.24043473     0.00000000    -2.77022242
  H        -9.59957092    -0.87712000    -2.21654549
  H        -9.59957092     0.87712000    -2.21654549
  C        -9.84159659     0.00000000    -4.17281164
  H        -9.52494011     0.88352300    -4.73779208
  H       -10.93542853     0.00000000    -4.14043312
  H        -9.52494011    -0.88352300    -4.73779208
  C         4.99431781     0.00000000    -0.02029867
  H         5.31056596    -0.88961800    -0.56495650
  H         5.31056596     0.88961800    -0.56495650
  C         5.57573843     0.00000000     1.38951881
  H         5.20936866    -0.88365600     1.92478449
  H         5.20936866     0.88365600     1.92478449
  C         7.10265782     0.00000000     1.37590565
  H         7.46236882     0.87861200     0.82341430
  H         7.46236882    -0.87861200     0.82341430
  C         7.71305730     0.00000000     2.77588412
  H         7.35245135     0.87778900     3.32931057
  H         7.35245135    -0.87778900     3.32931057
  C         9.24043473     0.00000000     2.77022242
  H         9.59957092     0.87712000     2.21654549
  H         9.59957092    -0.87712000     2.21654549
  C         9.84159659     0.00000000     4.17281164
  H         9.52494011    -0.88352300     4.73779208
  H        10.93542853     0.00000000     4.14043312
  H         9.52494011     0.88352300     4.73779208
