Statistiques
| Révision :

root / examples / Siesta / HCN_zmat / Test / Path.1 @ 8

Historique | Voir | Annoter | Télécharger (1,21 ko)

1
 Geometry   1/ 10 for iteration   1 E=  -423.031084
2
     C
3
     H    C    1.089000
4
     N    C    1.160210    H  180.000000
5
 Geometry   2/ 10 for iteration   1 E=  -423.792267
6
     C
7
     H    C    1.101696
8
     N    C    1.157367    H  142.600171
9
 Geometry   3/ 10 for iteration   1 E=  -425.514049
10
     C
11
     H    C    1.110417
12
     N    C    1.154009    H  115.055930
13
 Geometry   4/ 10 for iteration   1 E=  -427.823665
14
     C
15
     H    C    1.118807
16
     N    C    1.157097    H   92.805872
17
 Geometry   5/ 10 for iteration   1 E=  -430.654294
18
     C
19
     H    C    1.312464
20
     N    C    1.159963    H   70.752839
21
 Geometry   6/ 10 for iteration   1 E=  -431.888977
22
     C
23
     H    C    1.570297
24
     N    C    1.160936    H   53.515876
25
 Geometry   7/ 10 for iteration   1 E=  -430.893863
26
     C
27
     H    C    1.754620
28
     N    C    1.151020    H   38.222209
29
 Geometry   8/ 10 for iteration   1 E=  -427.925316
30
     C
31
     H    C    1.917821
32
     N    C    1.146835    H   24.588903
33
 Geometry   9/ 10 for iteration   1 E=  -427.852426
34
     C
35
     H    C    2.075155
36
     N    C    1.146322    H   11.663703
37
 Geometry  10/ 10 for iteration   1 E=  -431.626794
38
     C
39
     H    C    2.214043
40
     N    C    1.145760    H   -0.000035