Md GTH-PBE-q23
    4    6    0   13
     0.43500000    2    38.62992726    -1.08247653
    4
     0.44976970    3    -2.00304598     1.79624795     1.05832457
                                       -0.59758109    -2.73258229
                                                       2.16891995
     0.43071097    3    -0.04514858     1.16684513    -0.22635812
                                       -1.75748152     0.53566107
                                                      -0.38069717
     0.58425155    2     0.37529137     0.43167387
                                       -0.48947216
     0.29044722    1   -18.06344708
