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94 lines (86 loc) · 3.8 KB
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# This is a comment
[project]
project_name = astroTry
input_file_name = Test
[controls]
# set this as false for now
update_with_optimized_coordinates = True
step_size = 0.1
step_count = 100
stop_distance_factor = 0.2
sphere_radius = 20
# number of iterations needs to run with different orientations
n_iterations = 10
[gaussian]
number_of_cores = 4
memory = 6GB
#method = #N b3lyp/3-21g opt=AddGIC nosymm
method =#N PM6 scf(maxcyc=600,xqc) nosymm
#method =#N opt(maxcycle=100,AddGIC) HF/3-21g* scf(maxcyc=120,xqc) nosymm
# use dft
[molecules]
charge = 0
multiplicity = 1
number_of_molecules = 62
0 = Si -0.81102 1.41018 2.80802
1 = Si 1.57252 4.62311 8.96042
2 = Si -3.14372 3.08106 2.60937
3 = Si 3.14852 -2.97223 5.26252
4 = Si 0.96539 -2.54302 0.01570
5 = Si 1.22312 5.36206 0.95643
6 = Si 0.01809 -3.29299 4.61911
7 = Si 1.13714 1.17458 6.06489
8 = Si -0.30707 0.21212 0.39643
9 = Si -1.63885 7.60938 3.29063
10 = Mg 0.78167 6.79505 5.91827
11 = Mg -6.70129 1.95292 2.02549
12 = Mg -4.95874 3.94135 5.46851
13 = Mg -9.08507 2.00784 -0.33137
14 = Mg -4.49194 1.60949 -0.45974
15 = Mg -0.86527 5.41872 -1.24253
16 = Mg 5.73058 -0.28082 4.63129
17 = Mg -2.05848 3.92814 9.33772
18 = Mg -3.17803 -4.00469 1.18239
19 = Mg 1.90968 4.16274 4.22156
20 = Mg -3.48348 -1.64140 5.11641
21 = Mg 3.64775 3.62051 6.99788
22 = Mg 1.06065 -3.16558 7.47092
23 = Fe -1.58583 4.10851 6.03906
24 = Fe 2.75846 4.59884 -1.54616
25 = Fe -1.20153 -0.36849 7.27217
26 = O 1.33188 -3.48434 2.77388
27 = O -5.84099 -1.28717 6.14769
28 = O -0.08516 3.56802 2.65959
29 = O 2.33041 0.13366 3.72160
30 = O -0.31307 3.68288 0.84739
31 = O -2.64200 0.68913 1.10023
32 = O -2.42339 5.59660 2.54392
33 = O -3.72899 0.88326 2.67624
34 = O -1.48901 -0.18284 4.31402
35 = O 2.75911 1.74144 4.46627
36 = O -0.32620 -2.71482 1.99366
37 = O -0.26892 1.18260 -1.99695
38 = O 1.75877 -0.86031 5.24971
39 = O -1.39538 -2.79195 8.15813
40 = O 1.25535 0.59103 2.28603
41 = O 0.87087 -1.39644 2.86388
42 = O -2.07335 -1.66657 1.37373
43 = O 1.89208 0.84323 0.56635
44 = O -1.68913 2.47297 0.95778
45 = O 3.53233 3.74615 2.27125
46 = O -5.47078 0.46771 4.50435
47 = O -1.10168 5.25805 1.33251
48 = O -0.54216 5.06526 3.59475
49 = O -4.25539 1.80327 4.18755
50 = O -2.22795 2.08082 4.45469
51 = O -3.56376 0.78034 6.00095
52 = O -2.26238 -0.32907 2.59513
53 = O 1.80641 -0.85216 1.28230
54 = O -1.76606 0.35055 -1.34945
55 = O 1.41961 3.20424 1.68876
56 = O -0.03220 2.54200 4.67700
57 = O 0.33023 -0.05339 4.32705
58 = O -0.88690 -1.60480 3.33148
59 = O -1.93556 -3.09249 3.32069
60 = O 3.27119 0.17705 5.30619
61 = O -0.87420 2.76188 -0.64597