# nAt nEla nElb nCore nRyd 10 15 15 0 0 # Znuc x y z C 1.14656244 0.00000000 0.75468820 C -1.14656244 0.00000000 -0.75468820 C 3.48132647 0.00000000 -0.22482805 C -3.48132647 0.00000000 0.22482805 H 0.90770978 0.00000000 2.78883925 H -0.90770978 0.00000000 -2.78883925 H 3.77525814 0.00000000 -2.24895470 H -3.77525814 0.00000000 2.24895470 H 5.13664967 0.00000000 0.96861890 H -5.13664967 0.00000000 -0.96861890