Statistiques
| Révision :

root / examples / Siesta / HCN_zmat / Test / Path_cart.24 @ 8

Historique | Voir | Annoter | Télécharger (3,13 ko)

1
     3
2
 Geometry   1/ 10 for iteration  24 E=  -423.385169                                                                                  
3
          H      1.25705804      0.00000000      0.00000000
4
          C      0.00000000      0.00000000      0.00000000
5
          N     -1.15569419      0.00000811      0.00000000
6
     3
7
 Geometry   2/ 10 for iteration  24 E=  -423.978774                                                                                  
8
          H      1.24248589      0.00000000      0.00000000
9
          C      0.00000000      0.00000000      0.00000000
10
          N     -0.92084041      0.67016431      0.00000000
11
     3
12
 Geometry   3/ 10 for iteration  24 E=  -425.333604                                                                                  
13
          H      1.20564607      0.00000000      0.00000000
14
          C      0.00000000      0.00000000      0.00000000
15
          N     -0.54762882      0.97192248      0.00000000
16
     3
17
 Geometry   4/ 10 for iteration  24 E=  -427.578514                                                                                  
18
          H      1.21015663      0.00000000      0.00000000
19
          C      0.00000000      0.00000000      0.00000000
20
          N     -0.12185736      1.09886830      0.00000000
21
     3
22
 Geometry   5/ 10 for iteration  24 E=  -430.042541                                                                                  
23
          H      1.20395244      0.00000000      0.00000000
24
          C      0.00000000      0.00000000      0.00000000
25
          N      0.29380865      1.12700759      0.00000000
26
     3
27
 Geometry   6/ 10 for iteration  24 E=  -431.777969                                                                                  
28
          H      1.52715390      0.00000000      0.00000000
29
          C      0.00000000      0.00000000      0.00000000
30
          N      0.65591912      0.98987923      0.00000000
31
     3
32
 Geometry   7/ 10 for iteration  24 E=  -432.514126                                                                                  
33
          H      1.82065582      0.00000000      0.00000000
34
          C      0.00000000      0.00000000      0.00000000
35
          N      0.78900251      0.77379412      0.00000000
36
     3
37
 Geometry   8/ 10 for iteration  24 E=  -433.143461                                                                                  
38
          H      2.07566648      0.00000000      0.00000000
39
          C      0.00000000      0.00000000      0.00000000
40
          N      0.93333360      0.54077497      0.00000000
41
     3
42
 Geometry   9/ 10 for iteration  24 E=  -433.601713                                                                                  
43
          H      2.26217786      0.00000000      0.00000000
44
          C      0.00000000      0.00000000      0.00000000
45
          N      1.04314908      0.27764183      0.00000000
46
     3
47
 Geometry  10/ 10 for iteration  24 E=  -433.770482                                                                                  
48
          H      2.34069810      0.00000000      0.00000000
49
          C      0.00000000      0.00000000      0.00000000
50
          N      1.09189258     -0.00007085      0.00000000