Urea bulk (init. geom.: expt.) 3-21G
CRYSTAL
0 0 0
113
5.565  4.684
5
6  0.0         0.5         0.326
8  0.0         0.5         0.5953
7  0.1459      0.6459      0.1766
1  0.2575      0.7575      0.2827
1  0.1441      0.6441     -0.0380
END
8  3
2  0  3  2.0  1.0
2  1  2  6.0  1.0
2  1  1  0.0  1.0
7  3
2  0  3  2.0  1.0
2  1  2  5.0  1.0
2  1  1  0.0  1.0
6  3
2  0  3  2.0  1.0
2  1  2  4.0  1.0
2  1  1  0.0  1.0
1 2
2  0  2  1.0  1.0
2  0  1  0.0  1.0
99   0
END
TOLINTEG
6 6 6 6 14
END
4 4 4
FMIXING
30
TOLDEE
6
END