root / examples / Test / HCN_irc.dat
Historique | Voir | Annoter | Télécharger (3,57 ko)
| 1 |
# Bonds |
|---|---|
| 2 |
# b H 1C 2 |
| 3 |
# b C 2N 3 |
| 4 |
# Angles |
| 5 |
# a H 1C 2N 3 |
| 6 |
1.06590 1.15332 180.00000 -0.499465 |
| 7 |
1.06561 1.15325 176.88982 -0.499377 |
| 8 |
1.06570 1.15335 174.02210 -0.499138 |
| 9 |
1.06586 1.15353 170.95078 -0.498714 |
| 10 |
1.06607 1.15376 168.09455 -0.498165 |
| 11 |
1.06637 1.15408 164.91385 -0.497379 |
| 12 |
1.06670 1.15442 162.09619 -0.496530 |
| 13 |
1.06714 1.15486 158.94735 -0.495413 |
| 14 |
1.06763 1.15531 156.05955 -0.494234 |
| 15 |
1.06822 1.15583 153.01007 -0.492830 |
| 16 |
1.06885 1.15633 150.21956 -0.491404 |
| 17 |
1.06959 1.15689 147.27079 -0.489756 |
| 18 |
1.07049 1.15749 144.14787 -0.487855 |
| 19 |
1.07149 1.15809 141.07378 -0.485834 |
| 20 |
1.07256 1.15864 138.16412 -0.483790 |
| 21 |
1.07376 1.15916 135.19476 -0.481580 |
| 22 |
1.07510 1.15964 132.23023 -0.479258 |
| 23 |
1.07663 1.16005 129.15683 -0.476740 |
| 24 |
1.07837 1.16037 126.00973 -0.474060 |
| 25 |
1.08009 1.16053 123.16044 -0.471559 |
| 26 |
1.08221 1.16056 119.93872 -0.468667 |
| 27 |
1.08425 1.16040 117.07933 -0.466064 |
| 28 |
1.08659 1.16002 114.00521 -0.463255 |
| 29 |
1.08919 1.15936 110.84904 -0.460391 |
| 30 |
1.09171 1.15850 107.95560 -0.457817 |
| 31 |
1.09460 1.15726 104.83870 -0.455142 |
| 32 |
1.09764 1.15570 101.71142 -0.452608 |
| 33 |
1.10087 1.15379 98.58844 -0.450284 |
| 34 |
1.10436 1.15147 95.37560 -0.448173 |
| 35 |
1.10814 1.14875 92.10563 -0.446391 |
| 36 |
1.11191 1.14591 89.05102 -0.445128 |
| 37 |
1.11634 1.14255 85.74263 -0.444275 |
| 38 |
1.12089 1.13921 82.65131 -0.444025 |
| 39 |
1.12632 1.13547 79.32859 -0.444402 |
| 40 |
1.13282 1.13174 76.01436 -0.445481 |
| 41 |
1.14001 1.12794 72.65259 -0.447284 |
| 42 |
1.15042 1.12452 69.21033 -0.449817 |
| 43 |
1.16221 1.12113 65.62870 -0.453019 |
| 44 |
1.17874 1.11851 61.97104 -0.456622 |
| 45 |
1.20665 1.11732 58.03673 -0.460489 |
| 46 |
1.24855 1.11843 54.19020 -0.463775 |
| 47 |
1.30087 1.12180 51.01851 -0.465829 |
| 48 |
1.35220 1.12591 48.59419 -0.466846 |
| 49 |
1.40621 1.13051 46.34878 -0.467343 |
| 50 |
1.46207 1.13540 44.19528 -0.467501 |
| 51 |
1.51564 1.13990 42.15661 -0.467476 |
| 52 |
1.56560 1.14386 40.25979 -0.467399 |
| 53 |
1.61723 1.14759 38.27077 -0.467350 |
| 54 |
1.66953 1.15090 36.20206 -0.467413 |
| 55 |
1.71398 1.15329 34.38207 -0.467614 |
| 56 |
1.76142 1.15539 32.35915 -0.468037 |
| 57 |
1.80922 1.15705 30.21518 -0.468728 |
| 58 |
1.85273 1.15822 28.14818 -0.469623 |
| 59 |
1.89899 1.15917 25.80184 -0.470867 |
| 60 |
1.93870 1.15980 23.62924 -0.472173 |
| 61 |
1.97864 1.16037 21.25716 -0.473687 |
| 62 |
2.01539 1.16088 18.84780 -0.475227 |
| 63 |
2.04708 1.16138 16.52920 -0.476638 |
| 64 |
2.07748 1.16195 13.99286 -0.478032 |
| 65 |
2.10448 1.16259 11.32940 -0.479278 |
| 66 |
2.12706 1.16325 8.55209 -0.480304 |
| 67 |
2.14483 1.16392 5.56119 -0.481083 |
| 68 |
2.15481 1.16435 2.76003 -0.481508 |
| 69 |
2.15904 1.16463 0.00000 -0.481645 |