[Gabedit Format] Sphe
[Atoms] Angs
Li 1 3 0.000000 0.000000 0.262000
H 2 1 0.000000 0.000000 -0.786000
[Basis]
1 0
S 3 1.0
173.289703 0.087075
47.834435 0.274001
14.753627 0.722696
S 1 1.0
5.052147 1.000000
S 1 1.0
1.901550 1.000000
S 1 1.0
0.775515 1.000000
S 1 1.0
0.336355 1.000000
S 1 1.0
0.151659 1.000000
S 1 1.0
0.069296 1.000000
P 1 1.0
0.377864 1.000000
P 1 1.0
0.159554 1.000000
D 1 1.0
0.560493 1.000000
D 1 1.0
0.237378 1.000000
F 1 1.0
0.468426 1.000000
2 0
S 3 1.0
13.007730 0.033495
1.962079 0.234728
0.444529 0.813756
S 1 1.0
0.121949 1.000000
P 1 1.0
1.100000 1.000000
[MO]
Ene= -2.421200
Spin= Alpha
Occup= 1.000000
1 0.112340
2 0.276320
3 0.346450
4 0.364100
5 0.030510
6 0.018860
7 -0.004740
8 0.000000
9 0.000000
10 0.015470
11 0.000000
12 0.000000
13 -0.000840
14 -0.000730
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 -0.004530
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.002300
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.028960
32 -0.002050
33 0.000000
34 0.000000
35 0.005600
Ene= -0.315850
Spin= Alpha
Occup= 1.000000
1 -0.020100
2 -0.056030
3 -0.068570
4 -0.165980
5 0.049900
6 -0.161530
7 0.254620
8 0.000000
9 0.000000
10 -0.113330
11 0.000000
12 0.000000
13 -0.026890
14 0.017620
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 -0.029050
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.002040
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.440380
32 0.517970
33 0.000000
34 0.000000
35 0.008560
Ene= 0.061150
Spin= Alpha
Occup= 0.000000
1 -0.007360
2 -0.028670
3 0.007310
4 -0.182390
5 0.327840
6 -0.713830
7 2.006500
8 0.000000
9 0.000000
10 0.065300
11 0.000000
12 0.000000
13 -0.038420
14 -0.036670
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 0.129230
20 0.000000
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24 -0.005230
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 -0.127170
32 -0.997260
33 0.000000
34 0.000000
35 -0.005710
Ene= 0.228860
Spin= Alpha
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 -0.125780
9 0.000000
10 0.000000
11 1.094660
12 0.000000
13 0.000000
14 0.000000
15 -0.018030
16 0.000000
17 0.000000
18 0.000000
19 0.000000
20 0.068710
21 0.000000
22 0.000000
23 0.000000
24 0.000000
25 0.007640
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.006410
34 0.000000
35 0.000000
Ene= 0.228860
Spin= Alpha
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 0.000000
9 -0.125780
10 0.000000
11 0.000000
12 1.094660
13 0.000000
14 0.000000
15 0.000000
16 -0.018030
17 0.000000
18 0.000000
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20 0.000000
21 0.068710
22 0.000000
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29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.000000
34 0.006410
35 0.000000
Ene= 0.333710
Spin= Alpha
Occup= 0.000000
1 -0.024650
2 -0.025600
3 -0.254510
4 0.463030
5 -1.933140
6 3.823420
7 -2.760140
8 0.000000
9 0.000000
10 -0.102530
11 0.000000
12 0.000000
13 0.901310
14 -0.023910
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 0.080370
20 0.000000
21 0.000000
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24 0.012940
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.126630
32 0.669740
33 0.000000
34 0.000000
35 0.016970
Ene= 0.429970
Spin= Alpha
Occup= 0.000000
1 0.010260
2 0.006100
3 0.126540
4 -0.276780
5 1.131790
6 -2.909330
7 -0.720830
8 0.000000
9 0.000000
10 -0.172280
11 0.000000
12 0.000000
13 2.033840
14 0.032470
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 -0.123240
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.031100
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 -0.089420
32 3.438120
33 0.000000
34 0.000000
35 -0.028430
Ene= 0.584480
Spin= Alpha
Occup= 0.000000
1 -0.006610
2 -0.004440
3 -0.076850
4 0.152930
5 -0.608150
6 0.863400
7 -1.249490
8 0.000000
9 0.000000
10 0.321710
11 0.000000
12 0.000000
13 0.150630
14 0.183840
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 -0.957320
20 0.000000
21 0.000000
22 0.000000
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24 0.006550
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 -0.365390
32 1.474230
33 0.000000
34 0.000000
35 -0.007880
Ene= 0.646340
Spin= Alpha
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 -0.050790
9 0.000000
10 0.000000
11 -0.016870
12 0.000000
13 0.000000
14 0.000000
15 -0.224040
16 0.000000
17 0.000000
18 0.000000
19 0.000000
20 1.150490
21 0.000000
22 0.000000
23 0.000000
24 0.000000
25 0.004810
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.001810
34 0.000000
35 0.000000
Ene= 0.646340
Spin= Alpha
Occup= 0.000000
1 0.000000
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3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 0.000000
9 -0.050790
10 0.000000
11 0.000000
12 -0.016870
13 0.000000
14 0.000000
15 0.000000
16 -0.224040
17 0.000000
18 0.000000
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20 0.000000
21 1.150490
22 0.000000
23 0.000000
24 0.000000
25 0.000000
26 0.004810
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.000000
34 0.001810
35 0.000000
Ene= 0.662460
Spin= Alpha
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 0.000000
9 0.000000
10 0.000000
11 0.000000
12 0.000000
13 0.000000
14 0.000000
15 0.000000
16 0.000000
17 -0.239240
18 0.000000
19 0.000000
20 0.000000
21 0.000000
22 1.161140
23 0.000000
24 0.000000
25 0.000000
26 0.000000
27 0.024230
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.000000
34 0.000000
35 0.000000
Ene= 0.662460
Spin= Alpha
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
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12 0.000000
13 0.000000
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15 0.000000
16 0.000000
17 0.000000
18 -0.239240
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22 0.000000
23 1.161140
24 0.000000
25 0.000000
26 0.000000
27 0.000000
28 0.024230
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.000000
34 0.000000
35 0.000000
Ene= 0.965950
Spin= Alpha
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 1.650070
9 0.000000
10 0.000000
11 -1.248110
12 0.000000
13 0.000000
14 0.000000
15 0.026710
16 0.000000
17 0.000000
18 0.000000
19 0.000000
20 0.025070
21 0.000000
22 0.000000
23 0.000000
24 0.000000
25 0.004100
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.019870
34 0.000000
35 0.000000
Ene= 0.965950
Spin= Alpha
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 0.000000
9 1.650070
10 0.000000
11 0.000000
12 -1.248110
13 0.000000
14 0.000000
15 0.000000
16 0.026710
17 0.000000
18 0.000000
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20 0.000000
21 0.025070
22 0.000000
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25 0.000000
26 0.004100
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29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.000000
34 0.019870
35 0.000000
Ene= 1.084750
Spin= Alpha
Occup= 0.000000
1 0.007170
2 0.043700
3 -0.056070
4 0.347710
5 -0.331370
6 -0.934720
7 -1.424800
8 0.000000
9 0.000000
10 -1.853940
11 0.000000
12 0.000000
13 3.118750
14 0.159780
15 0.000000
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17 0.000000
18 0.000000
19 -0.997860
20 0.000000
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24 -0.051980
25 0.000000
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27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.252220
32 2.800410
33 0.000000
34 0.000000
35 -0.094960
Ene= 1.273370
Spin= Alpha
Occup= 0.000000
1 -0.032730
2 -0.218260
3 0.366730
4 -2.720800
5 6.446930
6 -6.184160
7 1.502540
8 0.000000
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10 -0.079010
11 0.000000
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13 0.859930
14 0.236850
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31 0.437550
32 0.877830
33 0.000000
34 0.000000
35 -0.131120
Ene= 1.490910
Spin= Alpha
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1 -0.018060
2 -0.118470
3 0.173010
4 -1.202450
5 2.330010
6 -1.300110
7 0.450820
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31 -0.918650
32 0.096900
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35 0.242290
Ene= 1.876500
Spin= Alpha
Occup= 0.000000
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6 0.000000
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8 -0.031960
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11 0.001770
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Ene= 1.876500
Spin= Alpha
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34 0.056630
35 0.000000
Ene= 1.921540
Spin= Alpha
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Ene= 1.921540
Spin= Alpha
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Ene= 1.925170
Spin= Alpha
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Ene= 1.925170
Spin= Alpha
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Spin= Alpha
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Ene= 2.171920
Spin= Alpha
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Spin= Alpha
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Ene= 3.942030
Spin= Alpha
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20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 -1.130810
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 -2.158970
32 -0.835780
33 0.000000
34 0.000000
35 0.483480
Ene= 3.494970
Spin= Beta
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 0.000000
9 -0.289880
10 0.000000
11 0.000000
12 -0.061970
13 0.000000
14 0.000000
15 0.000000
16 0.559110
17 0.000000
18 0.000000
19 0.000000
20 0.000000
21 0.130720
22 0.000000
23 0.000000
24 0.000000
25 0.000000
26 -0.732800
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.000000
34 1.381830
35 0.000000
Ene= 3.494970
Spin= Beta
Occup= 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 0.000000
7 0.000000
8 -0.289880
9 0.000000
10 0.000000
11 -0.061970
12 0.000000
13 0.000000
14 0.000000
15 0.559110
16 0.000000
17 0.000000
18 0.000000
19 0.000000
20 0.130720
21 0.000000
22 0.000000
23 0.000000
24 0.000000
25 -0.732800
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 1.381830
34 0.000000
35 0.000000
Ene= 3.942030
Spin= Beta
Occup= 0.000000
1 0.115720
2 -0.146540
3 3.013620
4 -6.979970
5 7.168100
6 -3.616370
7 1.013930
8 0.000000
9 0.000000
10 -0.486200
11 0.000000
12 0.000000
13 -0.108130
14 0.321220
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 0.176890
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 -0.282040
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 -0.948610
32 0.100090
33 0.000000
34 0.000000
35 -0.193060
Ene= 4.931740
Spin= Beta
Occup= 0.000000
1 0.021430
2 0.022170
3 0.335980
4 0.551000
5 -2.718430
6 -0.099830
7 0.145220
8 0.000000
9 0.000000
10 2.764830
11 0.000000
12 0.000000
13 -0.101660
14 -1.861070
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 -0.253140
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.981560
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 3.924630
32 -0.386410
33 0.000000
34 0.000000
35 1.921910
Ene= 11.689320
Spin= Beta
Occup= 0.000000
1 0.068830
2 2.594700
3 -5.488420
4 5.600730
5 -3.899950
6 2.067510
7 -0.561600
8 0.000000
9 0.000000
10 -0.131310
11 0.000000
12 0.000000
13 0.001710
14 0.093280
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 -0.007080
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 -0.031890
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 -0.144860
32 -0.033260
33 0.000000
34 0.000000
35 -0.128480
Ene= 50.904099
Spin= Beta
Occup= 0.000000
1 1.779420
2 -3.183140
3 3.456290
4 -2.873180
5 1.950290
6 -1.034470
7 0.284800
8 0.000000
9 0.000000
10 0.042710
11 0.000000
12 0.000000
13 0.000070
14 -0.032240
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 0.006510
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.008140
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.039440
32 0.020630
33 0.000000
34 0.000000
35 0.047610
[AO]
Atom= H
Ene= -0.4993
Spin= Alpha
Occup= 1.000000
1 0.587784
2 0.501104
3 0.000000
4 0.000000
5 0.000000
Atom = Li
Ene= -2.464020
Spin= Alpha
Occup= 2.000000
1 0.113160
2 0.278690
3 0.350600
4 0.359460
5 0.033900
6 0.023490
7 -0.007110
8 0.000000
9 0.000000
10 0.000000
11 0.000000
12 0.000000
13 0.000000
14 0.000000
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 0.000000
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.000000
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
Atom = Li
Ene= -0.190750
Spin= Alpha
Occup= 1.000000
1 -0.018640
2 -0.056540
3 -0.046970
4 -0.222880
5 0.185900
6 -0.487270
7 1.368470
8 0.000000
9 0.000000
10 0.000000
11 0.000000
12 0.000000
13 0.000000
14 0.000000
15 0.000000
16 0.000000
17 0.000000
18 0.000000
19 0.000000
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.000000
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
[FREQ]
3664.260500
[INT]
39.868300 25.949900
[FR-COORD]
Li 0.000000 0.000000 0.495108
H 0.000000 0.000000 -1.485325
[FR-NORM-COORD]
vibration 1
0.000000 0.000000 0.140000
0.000000 0.000000 -0.990000
distrib
>
Mandriva
>
2010.2
>
i586
>
media
>
contrib-release
>
by-pkgid
>
3d4feffc09bf53cc7a90c5c66529b5c2
>
files
>
91
