-
Notifications
You must be signed in to change notification settings - Fork 0
/
carbon_dioxide.xyz
100 lines (100 loc) · 4.93 KB
/
carbon_dioxide.xyz
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
3
* (null), Energy -1000.0000000
O -1.163319 -0.000000 -0.000000 0.000000 -0.663094 0.001444
O 1.163319 -0.000000 -0.000000 -0.000000 -0.663094 0.001444
C 0.000000 0.000000 0.000000 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.075357 0.000164 0.000000 -0.663094 0.001444
O 1.163319 -0.075357 0.000164 -0.000000 -0.663094 0.001444
C 0.000000 0.200756 -0.000437 0.000000 1.766520 -0.003847
3
* Frequency(8) 2470.5071
O -1.087962 -0.000000 -0.000000 0.663095 0.000000 0.000000
O 1.238676 -0.000000 -0.000000 0.663096 -0.000000 -0.000000
C -0.200756 0.000000 0.000000 -1.766525 0.000000 -0.000000
3
* Frequency(5) 652.6170
O -1.163319 -0.194292 0.000423 0.000000 -0.663094 0.001444
O 1.163319 -0.194292 0.000423 -0.000000 -0.663094 0.001444
C 0.000000 0.517605 -0.001127 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.224981 0.000490 0.000000 -0.663094 0.001444
O 1.163319 -0.224981 0.000490 -0.000000 -0.663094 0.001444
C 0.000000 0.599363 -0.001305 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.231290 0.000504 0.000000 -0.663094 0.001444
O 1.163319 -0.231290 0.000504 -0.000000 -0.663094 0.001444
C 0.000000 0.616170 -0.001342 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.212535 0.000463 0.000000 -0.663094 0.001444
O 1.163319 -0.212535 0.000463 -0.000000 -0.663094 0.001444
C 0.000000 0.566206 -0.001233 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.170749 0.000372 0.000000 -0.663094 0.001444
O 1.163319 -0.170749 0.000372 -0.000000 -0.663094 0.001444
C 0.000000 0.454885 -0.000991 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.110459 0.000241 0.000000 -0.663094 0.001444
O 1.163319 -0.110459 0.000241 -0.000000 -0.663094 0.001444
C 0.000000 0.294270 -0.000641 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.038200 0.000083 0.000000 -0.663094 0.001444
O 1.163319 -0.038200 0.000083 -0.000000 -0.663094 0.001444
C 0.000000 0.101766 -0.000222 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.038200 -0.000083 0.000000 -0.663094 0.001444
O 1.163319 0.038200 -0.000083 -0.000000 -0.663094 0.001444
C 0.000000 -0.101766 0.000222 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.110459 -0.000241 0.000000 -0.663094 0.001444
O 1.163319 0.110459 -0.000241 -0.000000 -0.663094 0.001444
C 0.000000 -0.294270 0.000641 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.170749 -0.000372 0.000000 -0.663094 0.001444
O 1.163319 0.170749 -0.000372 -0.000000 -0.663094 0.001444
C 0.000000 -0.454885 0.000991 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.212535 -0.000463 0.000000 -0.663094 0.001444
O 1.163319 0.212535 -0.000463 -0.000000 -0.663094 0.001444
C 0.000000 -0.566206 0.001233 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.231290 -0.000504 0.000000 -0.663094 0.001444
O 1.163319 0.231290 -0.000504 -0.000000 -0.663094 0.001444
C 0.000000 -0.616170 0.001342 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.224981 -0.000490 0.000000 -0.663094 0.001444
O 1.163319 0.224981 -0.000490 -0.000000 -0.663094 0.001444
C 0.000000 -0.599363 0.001305 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.194292 -0.000423 0.000000 -0.663094 0.001444
O 1.163319 0.194292 -0.000423 -0.000000 -0.663094 0.001444
C 0.000000 -0.517605 0.001127 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.142548 -0.000310 0.000000 -0.663094 0.001444
O 1.163319 0.142548 -0.000310 -0.000000 -0.663094 0.001444
C 0.000000 -0.379757 0.000827 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 0.075357 -0.000164 0.000000 -0.663094 0.001444
O 1.163319 0.075357 -0.000164 -0.000000 -0.663094 0.001444
C 0.000000 -0.200756 0.000437 0.000000 1.766520 -0.003847
3
* Frequency(5) 652.6170
O -1.163319 -0.000000 -0.000000 0.000000 -0.663094 0.001444
O 1.163319 -0.000000 -0.000000 -0.000000 -0.663094 0.001444
C 0.000000 0.000000 0.000000 0.000000 1.766520 -0.003847