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.