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root / examples / Siesta / HCN_zmat / Test / Path_cart.18 @ 8

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1 8 pfleura2
     3
2 8 pfleura2
 Geometry   1/ 10 for iteration  18 E=  -423.385169
3 8 pfleura2
          H      1.25705804      0.00000000      0.00000000
4 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
5 8 pfleura2
          N     -1.15569419      0.00000811      0.00000000
6 8 pfleura2
     3
7 8 pfleura2
 Geometry   2/ 10 for iteration  18 E=  -423.981942
8 8 pfleura2
          H      1.25181636      0.00000000      0.00000000
9 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
10 8 pfleura2
          N     -0.92760958      0.68139234      0.00000000
11 8 pfleura2
     3
12 8 pfleura2
 Geometry   3/ 10 for iteration  18 E=  -425.293000
13 8 pfleura2
          H      1.21267725      0.00000000      0.00000000
14 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
15 8 pfleura2
          N     -0.55531106      0.96403055      0.00000000
16 8 pfleura2
     3
17 8 pfleura2
 Geometry   4/ 10 for iteration  18 E=  -427.522198
18 8 pfleura2
          H      1.20586245      0.00000000      0.00000000
19 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
20 8 pfleura2
          N     -0.13174977      1.10439539      0.00000000
21 8 pfleura2
     3
22 8 pfleura2
 Geometry   5/ 10 for iteration  18 E=  -429.995364
23 8 pfleura2
          H      1.19893282      0.00000000      0.00000000
24 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
25 8 pfleura2
          N      0.28707420      1.12995416      0.00000000
26 8 pfleura2
     3
27 8 pfleura2
 Geometry   6/ 10 for iteration  18 E=  -431.774389
28 8 pfleura2
          H      1.52422987      0.00000000      0.00000000
29 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
30 8 pfleura2
          N      0.65963377      0.99126287      0.00000000
31 8 pfleura2
     3
32 8 pfleura2
 Geometry   7/ 10 for iteration  18 E=  -432.500165
33 8 pfleura2
          H      1.81535028      0.00000000      0.00000000
34 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
35 8 pfleura2
          N      0.78790438      0.77963561      0.00000000
36 8 pfleura2
     3
37 8 pfleura2
 Geometry   8/ 10 for iteration  18 E=  -433.136561
38 8 pfleura2
          H      2.07291746      0.00000000      0.00000000
39 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
40 8 pfleura2
          N      0.93131970      0.54365987      0.00000000
41 8 pfleura2
     3
42 8 pfleura2
 Geometry   9/ 10 for iteration  18 E=  -433.599638
43 8 pfleura2
          H      2.26153710      0.00000000      0.00000000
44 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
45 8 pfleura2
          N      1.04276834      0.27951407      0.00000000
46 8 pfleura2
     3
47 8 pfleura2
 Geometry  10/ 10 for iteration  18 E=  -433.770482
48 8 pfleura2
          H      2.34069810      0.00000000      0.00000000
49 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
50 8 pfleura2
          N      1.09189258     -0.00007085      0.00000000