water-b3lyp-superfinegrid                                               
SP        RB3LYP                                                      6-31G(d)            
Number of atoms                            I                3
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               10
Number of alpha electrons                  I                5
Number of beta electrons                   I                5
Number of basis functions                  I               19
Atomic numbers                             I   N=           3
           8           1           1
Nuclear charges                            R   N=           3
  8.00000000E+00  1.00000000E+00  1.00000000E+00
Current cartesian coordinates              R   N=           9
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.43052268E+00
  1.10926924E+00  0.00000000E+00 -1.43052268E+00  1.10926924E+00
Total Energy                               R     -7.640873789762423E+01
