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MOLSYM¶
Print details of the working in MOLSYM, the routine that works out the symmetry point-group of the molecule. Point-groups are identified using a set of 20 integers. These are 0 if the associated operation is absent, 1 if the operation is present. The operations are:
Operation Number |
Operation |
1 |
C2(X) |
2 |
C2(Y) |
3 |
C2(Z) |
4 |
Σ(XY) |
5 |
Σ(XZ) |
6 |
Σ(YZ) |
7 |
inversion |
8 |
C3 |
9 |
C4 |
10 |
C3 |
11 |
C6 |
12 |
C3 |
13 |
C8 |
14 |
S4 |
15 |
S6 |
16 |
S8 |
17 |
S10 |
18 |
S12 |
19 |
1 if cubic |
20 |
1 if infinite |
Operation |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
Value |
0 |
0 |
1 |
0 |
1 |
1 |
0 |
1 |
0 |
0 |
0 |
0 |
0 |
1 |
0 |
0 |
0 |
0 |
1 |
0 |
This indicates that operations C2(Z), Σ(XZ), Σ(YZ), C3, and S4 are present, and that the system is cubic.
The pattern of operations is unique for each point-group, and is used by subroutine cartab to identify the point-group.