PC initial 1molecule
        2 1
       10.0000000000        0.0000000000        0.0000000000
        0.0000000000       10.0000000000        0.0000000000
        0.0000000000        0.0000000000       10.0000000000
   C1       1
        1.2076700000       -0.2218520000       -0.0238360000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   C2       2
       -0.4930430000        1.3014320000       -0.0401880000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   C2       3
       -1.0416030000       -0.0607220000        0.4210880000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   C3       4
       -2.2949870000       -0.5751050000       -0.2831510000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   O5       5
        2.2993210000       -0.6945900000       -0.1370230000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   O6       6
        0.9316080000        1.1110970000       -0.0479780000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   O6       7
        0.0641520000       -0.9391810000        0.1556850000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   H4       8
       -0.7420340000        2.1140360000        0.6495440000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   H4       9
       -0.8263400000        1.5676130000       -1.0487840000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   H4      10
       -1.1790750000       -0.0543200000        1.5079450000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   H4      11
       -2.5474250000       -1.5783220000        0.0773160000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   H4      12
       -3.1475910000        0.0849540000       -0.0916040000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000
   H4      13
       -2.1346530000       -0.6335400000       -1.3653130000
       -0.0528757498        0.0274836849       -0.0149230780
        0.0000000000        0.0000000000        0.0000000000