single_line H2O.out_cpp
E_11
1
1.0e-4

single_line H2O.out_cpp
E_22
1
1.0e-4

single_line H2O.out_cpp
E_33
1
1.0e-4

single_line H2O.out_scf
Total energy
5
1.0e-6

single_line H2O-rij.out_cpp
E_11
1
1.0e-4

single_line H2O-rij.out_cpp
E_22
1
1.0e-4

single_line H2O-rij.out_cpp
E_33
1
1.0e-4

single_line H2O-rij.out_scf
Total energy
5
1.0e-6

single_line
termination of ReSpect
0
0.0e-00
