In GTH-PBE-q3
    2    1
     0.61000000    1     5.08622849
    3
     0.68888318    3     0.56228376     0.99900413    -0.48093816
                                       -2.07195476     1.24177699
                                                      -0.98562993
     0.76370974    2     0.10892299     0.42327835
                                       -0.50082970
     1.14391192    1     0.11683948
