21 
benzotrithiophene molec optimized by CAM-B3LYPp2p, SG=-6
  C         0.72187700    -1.22289691     0.00000000   `1    [2,6,7]
  C         1.39271517     0.00203656     0.00000000   `2    [1,3,13]
  C         0.69812129     1.23661227     0.00000000   `1    [2,4,9]
  C        -0.69812129     1.20510844     0.00000000   `2    [3,5,14]
  C        -1.41999829    -0.01371536     0.00000000   `1    [4,6,11]
  C        -0.69459387    -1.20714499     0.00000000   `2    [1,5,15]
  C         1.62828790    -2.33752744     0.00000000   `3    [1,8,16]
  C         2.92456655    -1.95338241     0.00000000   `4    [7,13,17]
  C         1.21021420     2.57890241     0.00000000   `3    [3,10,18]
  C         0.22939552     3.50944013     0.00000000   `4    [9,14,19]
  C        -2.83850210    -0.24137497     0.00000000   `3    [5,12,20]
  C        -3.15396207    -1.55605772     0.00000000   `4    [11,15,21]
  S         3.11816120    -0.22642271     0.00000000   `5    [2,8]
  S        -1.36299278     2.81361817     0.00000000   `5    [4,10]
  S        -1.75516842    -2.58719546     0.00000000   `5    [6,12]
  H         1.31023396    -3.37346482     0.00000000   `6    [7]
  H         3.80023861    -2.58741516     0.00000000   `6    [8]
  H         2.26638925     2.82142830     0.00000000   `6    [9]
  H         0.34064795     4.58481075     0.00000000   `6    [10]
  H        -3.57662321     0.55203652     0.00000000   `6    [11]
  H        -4.14088656    -1.99739560     0.00000000   `6    [12]
