root / examples / Mopac / HCN_zmat / Path.mop @ 12
Historique | Voir | Annoter | Télécharger (328 octet)
| 1 | 1 | pfleura2 | * All comments are put at the begining of the file |
|---|---|---|---|
| 2 | 1 | pfleura2 | * Comment: HCN -> CNH conversion |
| 3 | 1 | pfleura2 | RM1 1SCF GRADIENTS CHARGE=0 |
| 4 | 1 | pfleura2 | |
| 5 | 1 | pfleura2 | Title: HCN -> CNH in RM1 |
| 6 | 1 | pfleura2 | H 2.07954345 0.00000000 0.00000000 |
| 7 | 1 | pfleura2 | C 0.00000000 0.00000000 0.00000000 |
| 8 | 1 | pfleura2 | N 1.13715728 0.22180504 0.00000000 |
| 9 | 1 | pfleura2 | |
| 10 | 1 | pfleura2 | |
| 11 | 1 | pfleura2 |