102 
P3HT pistack-BDa optimized by PBE-D3paw900, SG=c11axz, nm=4
  S         2.44453242    -0.98103000    -1.82181271
  C         1.23622742     0.25886000    -1.96151271
  C         3.75784492     0.14130000    -1.96369271
  C         1.83992992     1.51683000    -2.10668271
  C         3.24669242     1.43227000    -2.08444271
  H         3.88993742     2.30288000    -2.20349271
  C         1.09852742     2.80513000    -2.31944771
  C         0.70168242     3.51441000    -1.01414271
  H         0.19483176     2.60620000    -2.91615771
  H         1.72062492     3.47886000    -2.92896271
  C        -0.37806324     4.57760000    -1.19716771
  H         1.59964492     3.95764000    -0.55441271
  H         0.34269992     2.76006000    -0.29757771
  C        -0.72512992     5.30140000     0.10319771
  H        -1.28408324     4.09371000    -1.59844271
  H        -0.06371074     5.31255000    -1.95825771
  C        -1.93695074     6.22584000    -0.00487271
  H         0.14944574     5.87605000     0.45195771
  H        -0.91997992     4.55270000     0.89139271
  C        -2.29024742     6.90628000     1.31630271
  H        -2.80216324     5.64415000    -0.36365771
  H        -1.74811324     6.98785000    -0.77947771
  H        -3.17793992     7.54682000     1.21854271
  H        -1.46080742     7.53257000     1.67603771
  H        -2.50190742     6.16167000     2.09823271
  S         6.34355058     0.98103000    -1.82181271
  C         5.13524558    -0.25886000    -1.96151271
  C         7.65686308    -0.14130000    -1.96369271
  C         5.73894808    -1.51683000    -2.10668271
  C         7.14571058    -1.43227000    -2.08444271
  H         7.78895558    -2.30288000    -2.20349271
  C         4.99754558    -2.80513000    -2.31944771
  C         4.60070058    -3.51441000    -1.01414271
  H         5.61964308    -3.47886000    -2.92896271
  H         4.09384992    -2.60620000    -2.91615771
  C         3.52095492    -4.57760000    -1.19716771
  H         4.24171808    -2.76006000    -0.29757771
  H         5.49866308    -3.95764000    -0.55441271
  C         3.17388824    -5.30140000     0.10319771
  H         3.83530742    -5.31255000    -1.95825771
  H         2.61493492    -4.09371000    -1.59844271
  C         1.96206742    -6.22584000    -0.00487271
  H         2.97903824    -4.55270000     0.89139271
  H         4.04846390    -5.87605000     0.45195771
  C         1.60877074    -6.90628000     1.31630271
  H         2.15090492    -6.98785000    -0.77947771
  H         1.09685492    -5.64415000    -0.36365771
  H         0.72107824    -7.54682000     1.21854271
  H         1.39711074    -6.16167000     2.09823271
  H         2.43821074    -7.53257000     1.67603771
  S         1.45448574     0.98103000     1.82181271
  C         0.24618074    -0.25886000     1.68211271
  C         2.76779824    -0.14130000     1.67993271
  C         0.84988324    -1.51683000     1.53694271
  C         2.25664574    -1.43227000     1.55918271
  H         2.89989074    -2.30288000     1.44013271
  C         0.10848074    -2.80513000     1.32417771
  C        -0.28836426    -3.51441000     2.62948271
  H         0.73057824    -3.47886000     0.71466271
  H        -0.79521492    -2.60620000     0.72746771
  C        -1.36810992    -4.57760000     2.44645771
  H        -0.64734676    -2.76006000     3.34604771
  H         0.60959824    -3.95764000     3.08921271
  C        -1.71517661    -5.30140000     3.74682314
  H        -1.05375742    -5.31255000     1.68536771
  H        -2.27412992    -4.09371000     2.04518271
  C        -2.92699742    -6.22584000     3.63875271
  H        -1.91002661    -4.55270000     4.53501814
  H        -0.84060095    -5.87605000     4.09558314
  C        -3.28029411    -6.90628000     4.95992814
  H        -2.73815992    -6.98785000     2.86414771
  H        -3.79220992    -5.64415000     3.27996771
  H        -4.16798661    -7.54682000     4.86216814
  H        -3.49195411    -6.16167000     5.74185814
  H        -2.45085411    -7.53257000     5.31966314
  S         5.35350390    -0.98103000     1.82181271
  C         4.14519890     0.25886000     1.68211271
  C         6.66681640     0.14130000     1.67993271
  C         4.74890140     1.51683000     1.53694271
  C         6.15566390     1.43227000     1.55918271
  H         6.79890890     2.30288000     1.44013271
  C         4.00749890     2.80513000     1.32417771
  C         3.61065390     3.51441000     2.62948271
  H         3.10380324     2.60620000     0.72746771
  H         4.62959640     3.47886000     0.71466271
  C         2.53090824     4.57760000     2.44645771
  H         4.50861640     3.95764000     3.08921271
  H         3.25167140     2.76006000     3.34604771
  C         2.18384155     5.30140000     3.74682314
  H         1.62488824     4.09371000     2.04518271
  H         2.84526074     5.31255000     1.68536771
  C         0.97202074     6.22584000     3.63875271
  H         3.05841721     5.87605000     4.09558314
  H         1.98899155     4.55270000     4.53501814
  C         0.61872405     6.90628000     4.95992814
  H         0.10680824     5.64415000     3.27996771
  H         1.16085824     6.98785000     2.86414771
  H        -0.26896845     7.54682000     4.86216814
  H         1.44816405     7.53257000     5.31966314
  H         0.40706405     6.16167000     5.74185814
  Tv        7.79803632     0.00000000     0.00000000
  Tv       -1.98009337     0.00000000     7.28725085
