102 
P3HT pistack-BBaac optimized by PBE-D3paw900, SG=pb2bzx, nm=4
  S         1.94635113    -0.95651000    -1.69288835
  C         0.74216114     0.26552000    -1.95572835
  C         3.25662113     0.14250000    -1.97151335
  C         1.34148114     1.50514000    -2.20230835
  C         2.75289113     1.41863000    -2.20188835
  H         3.40028113     2.26711000    -2.42219835
  C         0.60815613     2.78431000    -2.48156335
  C         0.34516113     3.61764000    -1.21732335
  H        -0.34028113     2.56080000    -2.99096835
  H         1.20567114     3.38743000    -3.18310835
  C        -0.41881114     4.92045000    -1.46964835
  H         1.31549114     3.84521000    -0.75122835
  H        -0.20534614     3.00257000    -0.48597835
  C        -1.84113114     4.71973000    -1.99476835
  H         0.15212113     5.55561000    -2.16920835
  H        -0.46882113     5.48693000    -0.52536835
  C        -2.67027614     6.00179000    -2.04857835
  H        -2.35806114     3.98469000    -1.35818335
  H        -1.81349114     4.26876000    -2.99934835
  C        -4.11512341     5.74736000    -2.47513835
  H        -2.19648614     6.71804000    -2.74036335
  H        -2.65557114     6.48246000    -1.05592835
  H        -4.70376340     6.67457000    -2.51224835
  H        -4.61746840     5.06198000    -1.77646835
  H        -4.15758341     5.28543000    -3.47084835
  S         5.83905341     0.95651000    -1.69288835
  C         4.63486341    -0.26552000    -1.95572835
  C         7.14932341    -0.14250000    -1.97151335
  C         5.23418341    -1.50514000    -2.20230835
  C         6.64559341    -1.41863000    -2.20188835
  H         7.29298341    -2.26711000    -2.42219835
  C         4.50085841    -2.78431000    -2.48156335
  C         4.23786341    -3.61764000    -1.21732335
  H         5.09837341    -3.38743000    -3.18310835
  H         3.55242114    -2.56080000    -2.99096835
  C         3.47389114    -4.92045000    -1.46964835
  H         3.68735614    -3.00257000    -0.48597835
  H         5.20819341    -3.84521000    -0.75122835
  C         2.05157114    -4.71973000    -1.99476835
  H         3.42388113    -5.48693000    -0.52536835
  H         4.04482341    -5.55561000    -2.16920835
  C         1.22242614    -6.00179000    -2.04857835
  H         2.07921114    -4.26876000    -2.99934835
  H         1.53464114    -3.98469000    -1.35818335
  C        -0.22242114    -5.74736000    -2.47513835
  H         1.23713113    -6.48246000    -1.05592835
  H         1.69621614    -6.71804000    -2.74036335
  H        -0.81106114    -6.67457000    -2.51224835
  H        -0.26488114    -5.28543000    -3.47084835
  H        -0.72476614    -5.06198000    -1.77646835
  S         1.94635113     0.95651000     1.69288835
  C         0.74216114    -0.26552000     1.95572835
  C         3.25662113    -0.14250000     1.97151335
  C         1.34148114    -1.50514000     2.20230835
  C         2.75289113    -1.41863000     2.20188835
  H         3.40028113    -2.26711000     2.42219835
  C         0.60815613    -2.78431000     2.48156335
  C         0.34516113    -3.61764000     1.21732335
  H        -0.34028113    -2.56080000     2.99096835
  H         1.20567114    -3.38743000     3.18310835
  C        -0.41881114    -4.92045000     1.46964835
  H         1.31549114    -3.84521000     0.75122835
  H        -0.20534614    -3.00257000     0.48597835
  C        -1.84113114    -4.71973000     1.99476835
  H         0.15212113    -5.55561000     2.16920835
  H        -0.46882113    -5.48693000     0.52536835
  C        -2.67027614    -6.00179000     2.04857835
  H        -2.35806114    -3.98469000     1.35818335
  H        -1.81349114    -4.26876000     2.99934835
  C        -4.11512341    -5.74736000     2.47513835
  H        -2.19648614    -6.71804000     2.74036335
  H        -2.65557114    -6.48246000     1.05592835
  H        -4.70376340    -6.67457000     2.51224835
  H        -4.61746840    -5.06198000     1.77646835
  H        -4.15758341    -5.28543000     3.47084835
  S         5.83905341    -0.95651000     1.69288835
  C         4.63486341     0.26552000     1.95572835
  C         7.14932341     0.14250000     1.97151335
  C         5.23418341     1.50514000     2.20230835
  C         6.64559341     1.41863000     2.20188835
  H         7.29298341     2.26711000     2.42219835
  C         4.50085841     2.78431000     2.48156335
  C         4.23786341     3.61764000     1.21732335
  H         5.09837341     3.38743000     3.18310835
  H         3.55242114     2.56080000     2.99096835
  C         3.47389114     4.92045000     1.46964835
  H         3.68735614     3.00257000     0.48597835
  H         5.20819341     3.84521000     0.75122835
  C         2.05157114     4.71973000     1.99476835
  H         3.42388113     5.48693000     0.52536835
  H         4.04482341     5.55561000     2.16920835
  C         1.22242614     6.00179000     2.04857835
  H         2.07921114     4.26876000     2.99934835
  H         1.53464114     3.98469000     1.35818335
  C        -0.22242114     5.74736000     2.47513835
  H         1.23713113     6.48246000     1.05592835
  H         1.69621614     6.71804000     2.74036335
  H        -0.81106114     6.67457000     2.51224835
  H        -0.26488114     5.28543000     3.47084835
  H        -0.72476614     5.06198000     1.77646835
  Tv        7.78540454     0.00000000     0.00000000
  Tv        0.00000000     0.00000000     7.88518670
