29 
PETN molec optimized by B3LYPp2p, SG=-4
  C         0.00000000     0.00000000     0.00000000
  C         0.89997228     0.89997228     0.87345800
  O         1.69083656     0.01377020     1.69147900
  N         2.56682944     0.69461291     2.59593200
  O         3.21176810    -0.06754708     3.26708200
  O         2.54890923     1.90547458     2.57135800
  H         1.55398736     1.51939287     0.25559100
  H         0.29165963     1.54702165     1.50955100
  C        -0.89997228    -0.89997228     0.87345800
  O        -1.69083656    -0.01377020     1.69147900
  N        -2.56682944    -0.69461291     2.59593200
  O        -3.21176810     0.06754708     3.26708200
  O        -2.54890923    -1.90547458     2.57135800
  H        -1.55398736    -1.51939287     0.25559100
  H        -0.29165963    -1.54702165     1.50955100
  C        -0.89997228     0.89997228    -0.87345800
  O        -0.01377020     1.69083656    -1.69147900
  N        -0.69461291     2.56682944    -2.59593200
  O         0.06754708     3.21176810    -3.26708200
  O        -1.90547458     2.54890923    -2.57135800
  H        -1.51939287     1.55398736    -0.25559100
  H        -1.54702165     0.29165963    -1.50955100
  C         0.89997228    -0.89997228    -0.87345800
  O         0.01377020    -1.69083656    -1.69147900
  N         0.69461291    -2.56682944    -2.59593200
  O        -0.06754708    -3.21176810    -3.26708200
  O         1.90547458    -2.54890923    -2.57135800
  H         1.51939287    -1.55398736    -0.25559100
  H         1.54702165    -0.29165963    -1.50955100
