# Cu11S12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
57 57
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 I1     0.0000     0.0000     0.0000 I
2 Cu2    -1.9578     1.5795     1.8724 Cu
3 Cu3     2.3468     0.9058     1.8724 Cu
4 Cu4    -0.3890    -2.4853     1.8724 Cu
5 Cu5    -1.9578     1.5795    -1.8724 Cu
6 Cu6     2.3468     0.9058    -1.8724 Cu
7 Cu7    -0.3890    -2.4853    -1.8724 Cu
8 Cu8     2.2902    -1.7052     0.0000 Cu
9 Cu9    -2.6219    -1.1308     0.0000 Cu
10 Cu10     0.3316     2.8360     0.0000 Cu
11 Cu11     0.0000     0.0000     3.6690 Cu
12 Cu12     0.0000     0.0000    -3.6690 Cu
13 I13    -2.2280     3.4834     0.0000 I
14 I14     4.1307     0.1878     0.0000 I
15 I15    -1.9027    -3.6712     0.0000 I
16 S16    -0.9300     2.0722     3.8450 S
17 S17     2.2596    -0.2307     3.8450 S
18 S18    -1.3296    -1.8415     3.8450 S
19 S19    -0.9300     2.0722    -3.8450 S
20 S20     2.2596    -0.2307    -3.8450 S
21 S21    -1.3296    -1.8415    -3.8450 S
22 S22    -3.5772    -0.0592     1.8225 S
23 S23     1.7374     3.1276     1.8225 S
24 S24     1.8399    -3.0684     1.8225 S
25 S25    -3.5772    -0.0592    -1.8225 S
26 S26     1.7374     3.1276    -1.8225 S
27 S27     1.8399    -3.0684    -1.8225 S
28 P28     0.4318     3.4626     3.3268 P
29 P29     2.7828    -2.1053     3.3268 P
30 P30    -3.2146    -1.3573     3.3268 P
31 P31     0.4318     3.4626    -3.3268 P
32 P32     2.7828    -2.1053    -3.3268 P
33 P33    -3.2146    -1.3573    -3.3268 P
34 O34     1.2163     3.7779     4.6577 O
35 O35    -0.3123     4.8285     3.0248 O
36 O36     2.6636    -2.9423     4.6577 O
37 O37     4.3378    -2.1438     3.0248 O
38 O38    -3.8799    -0.8356     4.6577 O
39 O39    -4.0255    -2.6847     3.0248 O
40 O40     1.2163     3.7779    -4.6577 O
41 O41    -0.3123     4.8285    -3.0248 O
42 O42     2.6636    -2.9423    -4.6577 O
43 O43     4.3378    -2.1438    -3.0248 O
44 O44    -3.8799    -0.8356    -4.6577 O
45 O45    -4.0255    -2.6847    -3.0248 O
46 H46     1.9711     4.3711     4.5469 H
47 H47    -0.8451     4.8106     2.2149 H
48 H48     2.7999    -3.8926     4.5469 H
49 H49     4.5886    -1.6734     2.2149 H
50 H50    -4.7710    -0.4785     4.5469 H
51 H51    -3.7435    -3.1371     2.2149 H
52 H52     1.9711     4.3711    -4.5469 H
53 H53    -0.8451     4.8106    -2.2149 H
54 H54     2.7999    -3.8926    -4.5469 H
55 H55     4.5886    -1.6734    -2.2149 H
56 H56    -4.7710    -0.4785    -4.5469 H
57 H57    -3.7435    -3.1371    -2.2149 H
@<TRIPOS>BOND
1 2 16 1
2 2 22 1
3 3 17 1
4 3 23 1
5 4 18 1
6 4 24 1
7 5 19 1
8 5 25 1
9 6 20 1
10 6 26 1
11 7 21 1
12 7 27 1
13 8 14 1
14 9 15 1
15 10 13 1
16 11 16 1
17 11 17 1
18 11 18 1
19 12 19 1
20 12 20 1
21 12 21 1
22 16 28 1
23 17 29 1
24 18 30 1
25 19 31 1
26 20 32 1
27 21 33 1
28 22 30 1
29 23 28 1
30 24 29 1
31 25 33 1
32 26 31 1
33 27 32 1
34 28 34 Ar
35 28 35 Ar
36 29 36 Ar
37 29 37 Ar
38 30 38 Ar
39 30 39 Ar
40 31 40 Ar
41 31 41 Ar
42 32 42 Ar
43 32 43 Ar
44 33 44 Ar
45 33 45 Ar
46 34 46 1
47 35 47 1
48 36 48 1
49 37 49 1
50 38 50 1
51 39 51 1
52 40 52 1
53 41 53 1
54 42 54 1
55 43 55 1
56 44 56 1
57 45 57 1
# Cu11Se12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
57 63
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 I1     0.0000     0.0000     0.0000 I
2 Cu2    -1.9532     1.6371     1.9170 Cu
3 Cu3     2.3944     0.8730     1.9170 Cu
4 Cu4    -0.4411    -2.5101     1.9170 Cu
5 Cu5    -1.9532     1.6371    -1.9170 Cu
6 Cu6     2.3944     0.8730    -1.9170 Cu
7 Cu7    -0.4411    -2.5101    -1.9170 Cu
8 Cu8     2.2256    -1.7918     0.0000 Cu
9 Cu9    -2.6645    -1.0315     0.0000 Cu
10 Cu10     0.4390     2.8233     0.0000 Cu
11 Cu11     0.0000     0.0000     3.7503 Cu
12 Cu12     0.0000     0.0000    -3.7503 Cu
13 I13    -2.1184     3.5069     0.0000 I
14 I14     4.0963     0.0811     0.0000 I
15 I15    -1.9779    -3.5880     0.0000 I
16 Se16    -0.9920     2.1596     4.0450 Se
17 Se17     2.3663    -0.2207     4.0450 Se
18 Se18    -1.3743    -1.9389     4.0450 Se
19 Se19    -0.9920     2.1596    -4.0450 Se
20 Se20     2.3663    -0.2207    -4.0450 Se
21 Se21    -1.3743    -1.9389    -4.0450 Se
22 Se22    -3.7858     0.0540     1.8760 Se
23 Se23     1.9396     3.2516     1.8760 Se
24 Se24     1.8462    -3.3056     1.8760 Se
25 Se25    -3.7858     0.0540    -1.8760 Se
26 Se26     1.9396     3.2516    -1.8760 Se
27 Se27     1.8462    -3.3056    -1.8760 Se
28 P28     0.4660     3.6510     3.4301 P
29 P29     2.9289    -2.2291     3.4301 P
30 P30    -3.3949    -1.4220     3.4301 P
31 P31     0.4660     3.6510    -3.4301 P
32 P32     2.9289    -2.2291    -3.4301 P
33 P33    -3.3949    -1.4220    -3.4301 P
34 O34     1.1926     4.0754     4.7682 O
35 O35    -0.3005     4.9808     3.0221 O
36 O36     2.9331    -3.0705     4.7682 O
37 O37     4.4638    -2.2301     3.0221 O
38 O38    -4.1257    -1.0049     4.7682 O
39 O39    -4.1632    -2.7507     3.0221 O
40 O40     1.1926     4.0754    -4.7682 O
41 O41    -0.3005     4.9808    -3.0221 O
42 O42     2.9331    -3.0705    -4.7682 O
43 O43     4.4638    -2.2301    -3.0221 O
44 O44    -4.1257    -1.0049    -4.7682 O
45 O45    -4.1632    -2.7507    -3.0221 O
46 H46     1.9194     4.7019     4.6496 H
47 H47    -0.7962     4.9016     2.1916 H
48 H48     3.1123    -4.0132     4.6496 H
49 H49     4.6430    -1.7613     2.1916 H
50 H50    -5.0317    -0.6888     4.6496 H
51 H51    -3.8468    -3.1403     2.1916 H
52 H52     1.9194     4.7019    -4.6496 H
53 H53    -0.7962     4.9016    -2.1916 H
54 H54     3.1123    -4.0132    -4.6496 H
55 H55     4.6430    -1.7613    -2.1916 H
56 H56    -5.0317    -0.6888    -4.6496 H
57 H57    -3.8468    -3.1403    -2.1916 H
@<TRIPOS>BOND
1 2 16 1
2 2 22 1
3 3 17 1
4 3 23 1
5 4 18 1
6 4 24 1
7 5 19 1
8 5 25 1
9 6 20 1
10 6 26 1
11 7 21 1
12 7 27 1
13 8 14 1
14 8 24 1
15 8 27 1
16 9 15 1
17 9 22 1
18 9 25 1
19 10 13 1
20 10 23 1
21 10 26 1
22 11 16 1
23 11 17 1
24 11 18 1
25 12 19 1
26 12 20 1
27 12 21 1
28 16 28 1
29 17 29 1
30 18 30 1
31 19 31 1
32 20 32 1
33 21 33 1
34 22 30 1
35 23 28 1
36 24 29 1
37 25 33 1
38 26 31 1
39 27 32 1
40 28 34 Ar
41 28 35 Ar
42 29 36 Ar
43 29 37 Ar
44 30 38 Ar
45 30 39 Ar
46 31 40 Ar
47 31 41 Ar
48 32 42 Ar
49 32 43 Ar
50 33 44 Ar
51 33 45 Ar
52 34 46 1
53 35 47 1
54 36 48 1
55 37 49 1
56 38 50 1
57 39 51 1
58 40 52 1
59 41 53 1
60 42 54 1
61 43 55 1
62 44 56 1
63 45 57 1
# Cu11Se12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
57 63
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 I1     0.0000     0.0000     0.1225 I
2 Cu2    -1.8470     1.5263     1.8290 Cu
3 Cu3     2.2453     0.8364     1.8290 Cu
4 Cu4    -0.3983    -2.3627     1.8290 Cu
5 Cu5    -2.0441     1.7260    -1.9999 Cu
6 Cu6     2.5168     0.9073    -1.9999 Cu
7 Cu7    -0.4727    -2.6332    -1.9999 Cu
8 Cu8     2.2557    -1.8172     0.0563 Cu
9 Cu9    -2.7016    -1.0449     0.0563 Cu
10 Cu10     0.4459     2.8621     0.0563 Cu
11 Cu11     0.0000     0.0000     3.7322 Cu
12 Cu12     0.0000     0.0000    -3.8013 Cu
13 I13    -2.1144     3.5040    -0.0238 I
14 I14     4.0918     0.0792    -0.0238 I
15 I15    -1.9773    -3.5832    -0.0238 I
16 Se16    -1.0305     2.1468     4.0111 Se
17 Se17     2.3744    -0.1809     4.0111 Se
18 Se18    -1.3439    -1.9658     4.0111 Se
19 Se19    -0.9690     2.1710    -4.0775 Se
20 Se20     2.3646    -0.2463    -4.0775 Se
21 Se21    -1.3956    -1.9247    -4.0775 Se
22 Se22    -3.8003     0.0533     1.9280 Se
23 Se23     1.9463     3.2645     1.9280 Se
24 Se24     1.8540    -3.3178     1.9280 Se
25 Se25    -3.7672     0.0562    -1.8416 Se
26 Se26     1.9323     3.2344    -1.8416 Se
27 Se27     1.8349    -3.2906    -1.8416 Se
28 P28     0.4476     3.6406     3.4632 P
29 P29     2.9291    -2.2079     3.4632 P
30 P30    -3.3767    -1.4327     3.4632 P
31 P31     0.4781     3.6545    -3.4110 P
32 P32     2.9258    -2.2413    -3.4110 P
33 P33    -3.4039    -1.4132    -3.4110 P
34 O34     1.1550     4.0315     4.8220 O
35 O35    -0.3028     4.9879     3.0772 O
36 O36     2.9138    -3.0160     4.8220 O
37 O37     4.4710    -2.2317     3.0772 O
38 O38    -4.0689    -1.0155     4.8220 O
39 O39    -4.1682    -2.7562     3.0772 O
40 O40     1.2249     4.0985    -4.7310 O
41 O41    -0.2974     4.9731    -2.9900 O
42 O42     2.9369    -3.1100    -4.7310 O
43 O43     4.4555    -2.2290    -2.9900 O
44 O44    -4.1619    -0.9884    -4.7310 O
45 O45    -4.1582    -2.7441    -2.9900 O
46 H46     1.8809     4.6634     4.7297 H
47 H47    -0.7831     4.9349     2.2370 H
48 H48     3.0981    -3.9606     4.7297 H
49 H49     4.6653    -1.7893     2.2370 H
50 H50    -4.9791    -0.7027     4.7297 H
51 H51    -3.8822    -3.1456     2.2370 H
52 H52     1.9563     4.7152    -4.5908 H
53 H53    -0.8109     4.8754    -2.1712 H
54 H54     3.1053    -4.0518    -4.5908 H
55 H55     4.6277    -1.7354    -2.1712 H
56 H56    -5.0617    -0.6634    -4.5908 H
57 H57    -3.8168    -3.1400    -2.1712 H
@<TRIPOS>BOND
1 2 16 1
2 2 22 1
3 3 17 1
4 3 23 1
5 4 18 1
6 4 24 1
7 5 19 1
8 5 25 1
9 6 20 1
10 6 26 1
11 7 21 1
12 7 27 1
13 8 14 1
14 8 24 1
15 8 27 1
16 9 15 1
17 9 22 1
18 9 25 1
19 10 13 1
20 10 23 1
21 10 26 1
22 11 16 1
23 11 17 1
24 11 18 1
25 12 19 1
26 12 20 1
27 12 21 1
28 16 28 1
29 17 29 1
30 18 30 1
31 19 31 1
32 20 32 1
33 21 33 1
34 22 30 1
35 23 28 1
36 24 29 1
37 25 33 1
38 26 31 1
39 27 32 1
40 28 34 Ar
41 28 35 Ar
42 29 36 Ar
43 29 37 Ar
44 30 38 Ar
45 30 39 Ar
46 31 40 Ar
47 31 41 Ar
48 32 42 Ar
49 32 43 Ar
50 33 44 Ar
51 33 45 Ar
52 34 46 1
53 35 47 1
54 36 48 1
55 37 49 1
56 38 50 1
57 39 51 1
58 40 52 1
59 41 53 1
60 42 54 1
61 43 55 1
62 44 56 1
63 45 57 1
# Cu6_H_opt_freq
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
47 51
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 I1     0.0000     0.0000    -0.0844 I
2 Cu2    -0.9170    -1.7600    -2.7426 Cu
3 Cu3    -1.0657     1.6742    -2.7426 Cu
4 Cu4     0.0000     3.5566     0.0553 Cu
5 Cu5     0.9655     1.7264     2.9360 Cu
6 Cu6     1.0124    -1.6993     2.9360 Cu
7 Cu7    -0.0676    -2.8285    -0.1231 Cu
8 Cu8    -2.4158     1.4728    -0.1231 Cu
9 Cu9    -3.0801    -1.7783     0.0553 Cu
10 Cu10    -1.9778    -0.0271     2.9360 Cu
11 Cu11     3.0801    -1.7783     0.0553 Cu
12 Cu12     2.4834     1.3557    -0.1231 Cu
13 Cu13     1.9827     0.0858    -2.7426 Cu
14 I14     4.2560    -0.0768    -1.4950 I
15 I15     0.0000     0.0000     4.5944 I
16 I16    -2.0615     3.7242    -1.4950 I
17 I17    -2.1945    -3.6474    -1.4950 I
18 Se18    -0.0196     3.8718     2.4413 Se
19 Se19    -3.2579     1.8592     2.1906 Se
20 Se20     2.2414     3.7368    -0.7981 Se
21 Se21     3.2391     1.8919     2.1906 Se
22 Se22     3.3629    -1.9189     2.4413 Se
23 Se23     2.1155    -3.8095    -0.7981 Se
24 Se24     0.0188    -3.7511     2.1906 Se
25 Se25    -3.3433    -1.9529     2.4413 Se
26 Se26    -4.3568     0.0727    -0.7981 Se
27 Se27    -2.2116    -0.0831    -3.9397 Se
28 Se28     1.1778    -1.8737    -3.9397 Se
29 Se29     1.0338     1.9569    -3.9397 Se
30 P30    -4.1253    -0.3169    -2.9263 P
31 P31    -2.0341    -3.6375     2.8967 P
32 P32     2.3371    -3.4142    -2.9263 P
33 P33     4.1673     0.0572     2.8967 P
34 P34     1.7882     3.7310    -2.9263 P
35 P35    -2.1332     3.5804     2.8967 P
36 H36     2.9531     4.1401    -3.6025 H
37 H37     0.8957     4.7854    -3.1955 H
38 H38    -5.0619     0.4874    -3.6025 H
39 H39    -4.5921    -1.6171    -3.1955 H
40 H40    -2.8129     4.7335     2.4621 H
41 H41    -2.2810     3.6538     4.2944 H
42 H42    -2.6929    -4.8028     2.4621 H
43 H43    -2.0238    -3.8023     4.2944 H
44 H44     4.3048     0.1485     4.2944 H
45 H45     5.5058     0.0693     2.4621 H
46 H46     2.1089    -4.6275    -3.6025 H
47 H47     3.6965    -3.1684    -3.1955 H
@<TRIPOS>BOND
1 2 17 1
2 2 27 1
3 2 28 1
4 3 16 1
5 3 27 1
6 3 29 1
7 4 16 1
8 4 18 1
9 4 20 1
10 5 15 1
11 5 18 1
12 5 21 1
13 6 15 1
14 6 22 1
15 6 24 1
16 9 17 1
17 9 25 1
18 9 26 1
19 10 15 1
20 10 19 1
21 10 25 1
22 11 14 1
23 11 22 1
24 11 23 1
25 13 14 1
26 13 28 1
27 13 29 1
28 18 35 1
29 19 35 1
30 20 34 1
31 21 33 1
32 22 33 1
33 23 32 1
34 24 31 1
35 25 31 1
36 26 30 1
37 27 30 1
38 28 32 1
39 29 34 1
40 30 38 1
41 30 39 1
42 31 42 1
43 31 43 1
44 32 46 1
45 32 47 1
46 33 44 1
47 33 45 1
48 34 36 1
49 34 37 1
50 35 40 1
51 35 41 1
# Cu6q
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
47 60
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 I1     0.0000     0.0000     0.0000 I
2 Cu2    -2.3382     0.0935    -2.3382 Cu
3 Cu3     0.0935    -2.3382    -2.3382 Cu
4 Cu4     2.3382    -2.3382    -0.0935 Cu
5 Cu5     2.3382     0.0935     2.3382 Cu
6 Cu6     0.0935     2.3382     2.3382 Cu
7 Cu7    -2.3382     2.3382    -0.0935 Cu
8 Cu8     2.3382    -0.0935    -2.3382 Cu
9 Cu9    -0.0935     2.3382    -2.3382 Cu
10 Cu10     2.3382     2.3382     0.0935 Cu
11 Cu11    -2.3382    -0.0935     2.3382 Cu
12 Cu12    -0.0935    -2.3382     2.3382 Cu
13 Cu13    -2.3382    -2.3382     0.0935 Cu
14 I14    -2.6517    -2.6517     2.6517 I
15 I15     2.6517     2.6517     2.6517 I
16 I16     2.6517    -2.6517    -2.6517 I
17 I17    -2.6517     2.6517    -2.6517 I
18 Se18     4.0229    -1.3450     1.3450 Se
19 Se19     4.0229     1.3450    -1.3450 Se
20 Se20     1.3450    -4.0229     1.3450 Se
21 Se21     1.3450    -1.3450     4.0229 Se
22 Se22    -1.3450     1.3450     4.0229 Se
23 Se23    -4.0229     1.3450     1.3450 Se
24 Se24    -1.3450     4.0229     1.3450 Se
25 Se25     1.3450     4.0229    -1.3450 Se
26 Se26     1.3450     1.3450    -4.0229 Se
27 Se27    -1.3450    -1.3450    -4.0229 Se
28 Se28    -4.0229    -1.3450    -1.3450 Se
29 Se29    -1.3450    -4.0229    -1.3450 Se
30 P30     0.0000     0.0000    -5.0783 P
31 P31     0.0000     5.0783     0.0000 P
32 P32    -5.0783     0.0000     0.0000 P
33 P33     0.0000     0.0000     5.0783 P
34 P34     0.0000    -5.0783     0.0000 P
35 P35     5.0783     0.0000     0.0000 P
36 H36    -0.7751    -5.9612     0.7751 H
37 H37     0.7751    -5.9612    -0.7751 H
38 H38     0.7751    -0.7751    -5.9612 H
39 H39    -0.7751     0.7751    -5.9612 H
40 H40     5.9612    -0.7751    -0.7751 H
41 H41     5.9612     0.7751     0.7751 H
42 H42    -0.7751     5.9612    -0.7751 H
43 H43     0.7751     5.9612     0.7751 H
44 H44     0.7751     0.7751     5.9612 H
45 H45    -0.7751    -0.7751     5.9612 H
46 H46    -5.9612     0.7751    -0.7751 H
47 H47    -5.9612    -0.7751     0.7751 H
@<TRIPOS>BOND
1 2 17 1
2 2 27 1
3 2 28 1
4 3 16 1
5 3 27 1
6 3 29 1
7 4 16 1
8 4 18 1
9 4 20 1
10 5 15 1
11 5 18 1
12 5 21 1
13 6 15 1
14 6 22 1
15 6 24 1
16 7 17 1
17 7 23 1
18 7 24 1
19 8 16 1
20 8 19 1
21 8 26 1
22 9 17 1
23 9 25 1
24 9 26 1
25 10 15 1
26 10 19 1
27 10 25 1
28 11 14 1
29 11 22 1
30 11 23 1
31 12 14 1
32 12 20 1
33 12 21 1
34 13 14 1
35 13 28 1
36 13 29 1
37 18 35 1
38 19 35 1
39 20 34 1
40 21 33 1
41 22 33 1
42 23 32 1
43 24 31 1
44 25 31 1
45 26 30 1
46 27 30 1
47 28 32 1
48 29 34 1
49 30 38 1
50 30 39 1
51 31 42 1
52 31 43 1
53 32 46 1
54 32 47 1
55 33 44 1
56 33 45 1
57 34 36 1
58 34 37 1
59 35 40 1
60 35 41 1
# Cu6_H_opt_freq
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
47 36
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 I1     0.0000     0.0000     0.0000 I
2 Cu2    -2.2863     0.1233    -2.2863 Cu
3 Cu3     0.1233    -2.2863    -2.2863 Cu
4 Cu4     2.2863    -2.2863    -0.1233 Cu
5 Cu5     2.2863     0.1233     2.2863 Cu
6 Cu6     0.1233     2.2863     2.2863 Cu
7 Cu7    -2.2863     2.2863    -0.1233 Cu
8 Cu8     2.2863    -0.1233    -2.2863 Cu
9 Cu9    -0.1233     2.2863    -2.2863 Cu
10 Cu10     2.2863     2.2863     0.1233 Cu
11 Cu11    -2.2863    -0.1233     2.2863 Cu
12 Cu12    -0.1233    -2.2863     2.2863 Cu
13 Cu13    -2.2863    -2.2863     0.1233 Cu
14 I14    -2.6704    -2.6704     2.6704 I
15 I15     2.6704     2.6704     2.6704 I
16 I16     2.6704    -2.6704    -2.6704 I
17 I17    -2.6704     2.6704    -2.6704 I
18 S18     3.8326    -1.2417     1.2417 S
19 S19     3.8326     1.2417    -1.2417 S
20 S20     1.2417    -3.8326     1.2417 S
21 S21     1.2417    -1.2417     3.8326 S
22 S22    -1.2417     1.2417     3.8326 S
23 S23    -3.8326     1.2417     1.2417 S
24 S24    -1.2417     3.8326     1.2417 S
25 S25     1.2417     3.8326    -1.2417 S
26 S26     1.2417     1.2417    -3.8326 S
27 S27    -1.2417    -1.2417    -3.8326 S
28 S28    -3.8326    -1.2417    -1.2417 S
29 S29    -1.2417    -3.8326    -1.2417 S
30 P30     0.0000     0.0000    -4.8237 P
31 P31     0.0000     4.8237     0.0000 P
32 P32    -4.8237     0.0000     0.0000 P
33 P33     0.0000     0.0000     4.8237 P
34 P34     0.0000    -4.8237     0.0000 P
35 P35     4.8237     0.0000     0.0000 P
36 H36    -0.7800    -5.6971     0.7800 H
37 H37     0.7800    -5.6971    -0.7800 H
38 H38     0.7800    -0.7800    -5.6971 H
39 H39    -0.7800     0.7800    -5.6971 H
40 H40     5.6971    -0.7800    -0.7800 H
41 H41     5.6971     0.7800     0.7800 H
42 H42    -0.7800     5.6971    -0.7800 H
43 H43     0.7800     5.6971     0.7800 H
44 H44     0.7800     0.7800     5.6971 H
45 H45    -0.7800    -0.7800     5.6971 H
46 H46    -5.6971     0.7800    -0.7800 H
47 H47    -5.6971    -0.7800     0.7800 H
@<TRIPOS>BOND
1 2 17 1
2 3 16 1
3 4 16 1
4 5 15 1
5 6 15 1
6 7 17 1
7 8 16 1
8 9 17 1
9 10 15 1
10 11 14 1
11 12 14 1
12 13 14 1
13 18 35 1
14 19 35 1
15 20 34 1
16 21 33 1
17 22 33 1
18 23 32 1
19 24 31 1
20 25 31 1
21 26 30 1
22 27 30 1
23 28 32 1
24 29 34 1
25 30 38 1
26 30 39 1
27 31 42 1
28 31 43 1
29 32 46 1
30 32 47 1
31 33 44 1
32 33 45 1
33 34 36 1
34 34 37 1
35 35 40 1
36 35 41 1
# Cu11S12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
56 69
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1    -2.1261     1.6169     2.0480 Cu
2 Cu2     2.4634     1.0328     2.0480 Cu
3 Cu3    -0.3372    -2.6497     2.0480 Cu
4 Cu4    -2.1261     1.6169    -2.0480 Cu
5 Cu5     2.4634     1.0328    -2.0480 Cu
6 Cu6    -0.3372    -2.6497    -2.0480 Cu
7 Cu7     2.5312    -1.8225     0.0000 Cu
8 Cu8    -2.8440    -1.2808     0.0000 Cu
9 Cu9     0.3128     3.1034     0.0000 Cu
10 Cu10     0.0000     0.0000     3.8649 Cu
11 Cu11     0.0000     0.0000    -3.8649 Cu
12 I12    -2.2505     3.2550     0.0000 I
13 I13     3.9442     0.3215     0.0000 I
14 I14    -1.6937    -3.5765     0.0000 I
15 S15    -0.9897     2.0469     3.9456 S
16 S16     2.2675    -0.1663     3.9456 S
17 S17    -1.2778    -1.8806     3.9456 S
18 S18    -0.9897     2.0469    -3.9456 S
19 S19     2.2675    -0.1663    -3.9456 S
20 S20    -1.2778    -1.8806    -3.9456 S
21 S21    -3.5245    -0.1660     1.8577 S
22 S22     1.6185     3.1353     1.8577 S
23 S23     1.9060    -2.9693     1.8577 S
24 S24    -3.5245    -0.1660    -1.8577 S
25 S25     1.6185     3.1353    -1.8577 S
26 S26     1.9060    -2.9693    -1.8577 S
27 P27     0.4042     3.4228     3.4618 P
28 P28     2.7621    -2.0615     3.4618 P
29 P29    -3.1663    -1.3613     3.4618 P
30 P30     0.4042     3.4228    -3.4618 P
31 P31     2.7621    -2.0615    -3.4618 P
32 P32    -3.1663    -1.3613    -3.4618 P
33 O33     1.2751     3.5686     4.7597 O
34 O34    -0.2691     4.8442     3.3162 O
35 O35     2.4529    -2.8886     4.7597 O
36 O36     4.3298    -2.1891     3.3162 O
37 O37    -3.7280    -0.6800     4.7597 O
38 O38    -4.0607    -2.6552     3.3162 O
39 O39     1.2751     3.5686    -4.7597 O
40 O40    -0.2691     4.8442    -3.3162 O
41 O41     2.4529    -2.8886    -4.7597 O
42 O42     4.3298    -2.1891    -3.3162 O
43 O43    -3.7280    -0.6800    -4.7597 O
44 O44    -4.0607    -2.6552    -3.3162 O
45 H45     1.9603     4.2513     4.7369 H
46 H46    -0.8211     4.9766     2.5351 H
47 H47     2.7016    -3.8233     4.7369 H
48 H48     4.7205    -1.7772     2.5351 H
49 H49    -4.6619    -0.4280     4.7369 H
50 H50    -3.8993    -3.1994     2.5351 H
51 H51     1.9603     4.2513    -4.7369 H
52 H52    -0.8211     4.9766    -2.5351 H
53 H53     2.7016    -3.8233    -4.7369 H
54 H54     4.7205    -1.7772    -2.5351 H
55 H55    -4.6619    -0.4280    -4.7369 H
56 H56    -3.8993    -3.1994    -2.5351 H
@<TRIPOS>BOND
1 1 12 1
2 1 15 1
3 1 21 1
4 2 13 1
5 2 16 1
6 2 22 1
7 3 14 1
8 3 17 1
9 3 23 1
10 4 12 1
11 4 18 1
12 4 24 1
13 5 13 1
14 5 19 1
15 5 25 1
16 6 14 1
17 6 20 1
18 6 26 1
19 7 13 1
20 7 23 1
21 7 26 1
22 8 14 1
23 8 21 1
24 8 24 1
25 9 12 1
26 9 22 1
27 9 25 1
28 10 15 1
29 10 16 1
30 10 17 1
31 11 18 1
32 11 19 1
33 11 20 1
34 15 27 1
35 16 28 1
36 17 29 1
37 18 30 1
38 19 31 1
39 20 32 1
40 21 29 1
41 22 27 1
42 23 28 1
43 24 32 1
44 25 30 1
45 26 31 1
46 27 33 Ar
47 27 34 Ar
48 28 35 Ar
49 28 36 Ar
50 29 37 Ar
51 29 38 Ar
52 30 39 Ar
53 30 40 Ar
54 31 41 Ar
55 31 42 Ar
56 32 43 Ar
57 32 44 Ar
58 33 45 1
59 34 46 1
60 35 47 1
61 36 48 1
62 37 49 1
63 38 50 1
64 39 51 1
65 40 52 1
66 41 53 1
67 42 54 1
68 43 55 1
69 44 56 1
# Cu11S12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
56 69
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1    -2.1864     1.6667     2.1004 Cu
2 Cu2     2.5366     1.0602     2.1004 Cu
3 Cu3    -0.3502    -2.7268     2.1004 Cu
4 Cu4    -2.1864     1.6667    -2.1004 Cu
5 Cu5     2.5366     1.0602    -2.1004 Cu
6 Cu6    -0.3502    -2.7268    -2.1004 Cu
7 Cu7     2.5995    -1.9285     0.0000 Cu
8 Cu8    -2.9698    -1.2870     0.0000 Cu
9 Cu9     0.3704     3.2154     0.0000 Cu
10 Cu10     0.0000     0.0000     3.9928 Cu
11 Cu11     0.0000     0.0000    -3.9928 Cu
12 I12    -2.1891     3.2345     0.0000 I
13 I13     3.8957     0.2786     0.0000 I
14 I14    -1.7066    -3.5131     0.0000 I
15 Se15    -1.0913     2.1206     4.1513 Se
16 Se16     2.3822    -0.1152     4.1513 Se
17 Se17    -1.2909    -2.0054     4.1513 Se
18 Se18    -1.0913     2.1206    -4.1513 Se
19 Se19     2.3822    -0.1152    -4.1513 Se
20 Se20    -1.2909    -2.0054    -4.1513 Se
21 Se21    -3.7739    -0.1205     1.9266 Se
22 Se22     1.7826     3.3286     1.9266 Se
23 Se23     1.9913    -3.2080     1.9266 Se
24 Se24    -3.7739    -0.1205    -1.9266 Se
25 Se25     1.7826     3.3286    -1.9266 Se
26 Se26     1.9913    -3.2080    -1.9266 Se
27 P27     0.4213     3.6006     3.6251 P
28 P28     2.9076    -2.1651     3.6251 P
29 P29    -3.3289    -1.4355     3.6251 P
30 P30     0.4213     3.6006    -3.6251 P
31 P31     2.9076    -2.1651    -3.6251 P
32 P32    -3.3289    -1.4355    -3.6251 P
33 O33     1.2604     3.7616     4.9470 O
34 O34    -0.2606     5.0221     3.4654 O
35 O35     2.6275    -2.9724     4.9470 O
36 O36     4.4795    -2.2853     3.4654 O
37 O37    -3.8879    -0.7893     4.9470 O
38 O38    -4.2189    -2.7367     3.4654 O
39 O39     1.2604     3.7616    -4.9470 O
40 O40    -0.2606     5.0221    -3.4654 O
41 O41     2.6275    -2.9724    -4.9470 O
42 O42     4.4795    -2.2853    -3.4654 O
43 O43    -3.8879    -0.7893    -4.9470 O
44 O44    -4.2189    -2.7367    -3.4654 O
45 H45     1.9361     4.4548     4.9367 H
46 H46    -0.7519     5.1644     2.6464 H
47 H47     2.8899    -3.9041     4.9367 H
48 H48     4.8485    -1.9310     2.6464 H
49 H49    -4.8260    -0.5507     4.9367 H
50 H50    -4.0966    -3.2334     2.6464 H
51 H51     1.9361     4.4548    -4.9367 H
52 H52    -0.7519     5.1644    -2.6464 H
53 H53     2.8899    -3.9041    -4.9367 H
54 H54     4.8485    -1.9310    -2.6464 H
55 H55    -4.8260    -0.5507    -4.9367 H
56 H56    -4.0966    -3.2334    -2.6464 H
@<TRIPOS>BOND
1 1 12 1
2 1 15 1
3 1 21 1
4 2 13 1
5 2 16 1
6 2 22 1
7 3 14 1
8 3 17 1
9 3 23 1
10 4 12 1
11 4 18 1
12 4 24 1
13 5 13 1
14 5 19 1
15 5 25 1
16 6 14 1
17 6 20 1
18 6 26 1
19 7 13 1
20 7 23 1
21 7 26 1
22 8 14 1
23 8 21 1
24 8 24 1
25 9 12 1
26 9 22 1
27 9 25 1
28 10 15 1
29 10 16 1
30 10 17 1
31 11 18 1
32 11 19 1
33 11 20 1
34 15 27 1
35 16 28 1
36 17 29 1
37 18 30 1
38 19 31 1
39 20 32 1
40 21 29 1
41 22 27 1
42 23 28 1
43 24 32 1
44 25 30 1
45 26 31 1
46 27 33 Ar
47 27 34 Ar
48 28 35 Ar
49 28 36 Ar
50 29 37 Ar
51 29 38 Ar
52 30 39 Ar
53 30 40 Ar
54 31 41 Ar
55 31 42 Ar
56 32 43 Ar
57 32 44 Ar
58 33 45 1
59 34 46 1
60 35 47 1
61 36 48 1
62 37 49 1
63 38 50 1
64 39 51 1
65 40 52 1
66 41 53 1
67 42 54 1
68 43 55 1
69 44 56 1
# Cu6q
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
46 60
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1    -2.6129     0.0223    -2.6129 Cu
2 Cu2     0.0223    -2.6129    -2.6129 Cu
3 Cu3     2.6129    -2.6129    -0.0223 Cu
4 Cu4     2.6129     0.0223     2.6129 Cu
5 Cu5     0.0223     2.6129     2.6129 Cu
6 Cu6    -2.6129     2.6129    -0.0223 Cu
7 Cu7     2.6129    -0.0223    -2.6129 Cu
8 Cu8    -0.0223     2.6129    -2.6129 Cu
9 Cu9     2.6129     2.6129     0.0223 Cu
10 Cu10    -2.6129    -0.0223     2.6129 Cu
11 Cu11    -0.0223    -2.6129     2.6129 Cu
12 Cu12    -2.6129    -2.6129     0.0223 Cu
13 I13    -2.5936    -2.5936     2.5936 I
14 I14     2.5936     2.5936     2.5936 I
15 I15     2.5936    -2.5936    -2.5936 I
16 I16    -2.5936     2.5936    -2.5936 I
17 Se17     4.1199    -1.3670     1.3670 Se
18 Se18     4.1199     1.3670    -1.3670 Se
19 Se19     1.3670    -4.1199     1.3670 Se
20 Se20     1.3670    -1.3670     4.1199 Se
21 Se21    -1.3670     1.3670     4.1199 Se
22 Se22    -4.1199     1.3670     1.3670 Se
23 Se23    -1.3670     4.1199     1.3670 Se
24 Se24     1.3670     4.1199    -1.3670 Se
25 Se25     1.3670     1.3670    -4.1199 Se
26 Se26    -1.3670    -1.3670    -4.1199 Se
27 Se27    -4.1199    -1.3670    -1.3670 Se
28 Se28    -1.3670    -4.1199    -1.3670 Se
29 P29     0.0000     0.0000    -5.1468 P
30 P30     0.0000     5.1468     0.0000 P
31 P31    -5.1468     0.0000     0.0000 P
32 P32     0.0000     0.0000     5.1468 P
33 P33     0.0000    -5.1468     0.0000 P
34 P34     5.1468     0.0000     0.0000 P
35 H35    -0.7784    -6.0220     0.7784 H
36 H36     0.7784    -6.0220    -0.7784 H
37 H37     0.7784    -0.7784    -6.0220 H
38 H38    -0.7784     0.7784    -6.0220 H
39 H39     6.0220    -0.7784    -0.7784 H
40 H40     6.0220     0.7784     0.7784 H
41 H41    -0.7784     6.0220    -0.7784 H
42 H42     0.7784     6.0220     0.7784 H
43 H43     0.7784     0.7784     6.0220 H
44 H44    -0.7784    -0.7784     6.0220 H
45 H45    -6.0220     0.7784    -0.7784 H
46 H46    -6.0220    -0.7784     0.7784 H
@<TRIPOS>BOND
1 1 16 1
2 1 26 1
3 1 27 1
4 2 15 1
5 2 26 1
6 2 28 1
7 3 15 1
8 3 17 1
9 3 19 1
10 4 14 1
11 4 17 1
12 4 20 1
13 5 14 1
14 5 21 1
15 5 23 1
16 6 16 1
17 6 22 1
18 6 23 1
19 7 15 1
20 7 18 1
21 7 25 1
22 8 16 1
23 8 24 1
24 8 25 1
25 9 14 1
26 9 18 1
27 9 24 1
28 10 13 1
29 10 21 1
30 10 22 1
31 11 13 1
32 11 19 1
33 11 20 1
34 12 13 1
35 12 27 1
36 12 28 1
37 17 34 1
38 18 34 1
39 19 33 1
40 20 32 1
41 21 32 1
42 22 31 1
43 23 30 1
44 24 30 1
45 25 29 1
46 26 29 1
47 27 31 1
48 28 33 1
49 29 37 1
50 29 38 1
51 30 41 1
52 30 42 1
53 31 45 1
54 31 46 1
55 32 43 1
56 32 44 1
57 33 35 1
58 33 36 1
59 34 39 1
60 34 40 1
# Cu6_H_opt_freq
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
46 60
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1    -2.5225     0.0598    -2.5225 Cu
2 Cu2     0.0598    -2.5225    -2.5225 Cu
3 Cu3     2.5225    -2.5225    -0.0598 Cu
4 Cu4     2.5225     0.0598     2.5225 Cu
5 Cu5     0.0598     2.5225     2.5225 Cu
6 Cu6    -2.5225     2.5225    -0.0598 Cu
7 Cu7     2.5225    -0.0598    -2.5225 Cu
8 Cu8    -0.0598     2.5225    -2.5225 Cu
9 Cu9     2.5225     2.5225     0.0598 Cu
10 Cu10    -2.5225    -0.0598     2.5225 Cu
11 Cu11    -0.0598    -2.5225     2.5225 Cu
12 Cu12    -2.5225    -2.5225     0.0598 Cu
13 I13    -2.6318    -2.6318     2.6318 I
14 I14     2.6318     2.6318     2.6318 I
15 I15     2.6318    -2.6318    -2.6318 I
16 I16    -2.6318     2.6318    -2.6318 I
17 S17     3.8902    -1.2508     1.2508 S
18 S18     3.8902     1.2508    -1.2508 S
19 S19     1.2508    -3.8902     1.2508 S
20 S20     1.2508    -1.2508     3.8902 S
21 S21    -1.2508     1.2508     3.8902 S
22 S22    -3.8902     1.2508     1.2508 S
23 S23    -1.2508     3.8902     1.2508 S
24 S24     1.2508     3.8902    -1.2508 S
25 S25     1.2508     1.2508    -3.8902 S
26 S26    -1.2508    -1.2508    -3.8902 S
27 S27    -3.8902    -1.2508    -1.2508 S
28 S28    -1.2508    -3.8902    -1.2508 S
29 P29     0.0000     0.0000    -4.8781 P
30 P30     0.0000     4.8781     0.0000 P
31 P31    -4.8781     0.0000     0.0000 P
32 P32     0.0000     0.0000     4.8781 P
33 P33     0.0000    -4.8781     0.0000 P
34 P34     4.8781     0.0000     0.0000 P
35 H35    -0.7833    -5.7438     0.7833 H
36 H36     0.7833    -5.7438    -0.7833 H
37 H37     0.7833    -0.7833    -5.7438 H
38 H38    -0.7833     0.7833    -5.7438 H
39 H39     5.7438    -0.7833    -0.7833 H
40 H40     5.7438     0.7833     0.7833 H
41 H41    -0.7833     5.7438    -0.7833 H
42 H42     0.7833     5.7438     0.7833 H
43 H43     0.7833     0.7833     5.7438 H
44 H44    -0.7833    -0.7833     5.7438 H
45 H45    -5.7438     0.7833    -0.7833 H
46 H46    -5.7438    -0.7833     0.7833 H
@<TRIPOS>BOND
1 1 16 1
2 1 26 1
3 1 27 1
4 2 15 1
5 2 26 1
6 2 28 1
7 3 15 1
8 3 17 1
9 3 19 1
10 4 14 1
11 4 17 1
12 4 20 1
13 5 14 1
14 5 21 1
15 5 23 1
16 6 16 1
17 6 22 1
18 6 23 1
19 7 15 1
20 7 18 1
21 7 25 1
22 8 16 1
23 8 24 1
24 8 25 1
25 9 14 1
26 9 18 1
27 9 24 1
28 10 13 1
29 10 21 1
30 10 22 1
31 11 13 1
32 11 19 1
33 11 20 1
34 12 13 1
35 12 27 1
36 12 28 1
37 17 34 1
38 18 34 1
39 19 33 1
40 20 32 1
41 21 32 1
42 22 31 1
43 23 30 1
44 24 30 1
45 25 29 1
46 26 29 1
47 27 31 1
48 28 33 1
49 29 37 1
50 29 38 1
51 30 41 1
52 30 42 1
53 31 45 1
54 31 46 1
55 32 43 1
56 32 44 1
57 33 35 1
58 33 36 1
59 34 39 1
60 34 40 1
# Cu11S12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
57 42
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000     0.0000 Cu
2 Cu2    -1.3038    -1.6323     1.4915 Cu
3 Cu3    -0.7617     1.9453     1.4915 Cu
4 Cu4     2.0655    -0.3130     1.4915 Cu
5 Cu5    -1.3038    -1.6323    -1.4915 Cu
6 Cu6    -0.7617     1.9453    -1.4915 Cu
7 Cu7     2.0655    -0.3130    -1.4915 Cu
8 Cu8     1.5750     2.0119     0.0000 Cu
9 Cu9     0.9549    -2.3700     0.0000 Cu
10 Cu10    -2.5299     0.3580     0.0000 Cu
11 Cu11     0.0000     0.0000     3.4162 Cu
12 Cu12     0.0000     0.0000    -3.4162 Cu
13 I13    -3.5161    -2.1137     0.0000 I
14 I14    -0.0724     4.1019     0.0000 I
15 I15     3.5886    -1.9882     0.0000 I
16 S16    -2.0236    -1.0069     3.6395 S
17 S17     0.1398     2.2560     3.6395 S
18 S18     1.8838    -1.2490     3.6395 S
19 S19    -2.0236    -1.0069    -3.6395 S
20 S20     0.1398     2.2560    -3.6395 S
21 S21     1.8838    -1.2490    -3.6395 S
22 S22     0.0227    -3.5433     1.7887 S
23 S23    -3.0799     1.7520     1.7887 S
24 S24     3.0572     1.7913     1.7887 S
25 S25     0.0227    -3.5433    -1.7887 S
26 S26    -3.0799     1.7520    -1.7887 S
27 S27     3.0572     1.7913    -1.7887 S
28 P28    -3.4057     0.4008     3.2558 P
29 P29     2.0500     2.7490     3.2558 P
30 P30     1.3557    -3.1498     3.2558 P
31 P31    -3.4057     0.4008    -3.2558 P
32 P32     2.0500     2.7490    -3.2558 P
33 P33     1.3557    -3.1498    -3.2558 P
34 O34    -3.6578     1.1427     4.6240 O
35 O35    -4.7995    -0.2981     2.9804 O
36 O36     2.8185     2.5964     4.6240 O
37 O37     2.1416     4.3055     2.9804 O
38 O38     0.8393    -3.7391     4.6240 O
39 O39     2.6579    -4.0075     2.9804 O
40 O40    -3.6578     1.1427    -4.6240 O
41 O41    -4.7995    -0.2981    -2.9804 O
42 O42     2.8185     2.5964    -4.6240 O
43 O43     2.1416     4.3055    -2.9804 O
44 O44     0.8393    -3.7391    -4.6240 O
45 O45     2.6579    -4.0075    -2.9804 O
46 H46    -4.2685     1.8898     4.5740 H
47 H47    -4.8078    -0.8242     2.1641 H
48 H48     3.7709     2.7517     4.5740 H
49 H49     1.6901     4.5758     2.1641 H
50 H50     0.4976    -4.6415     4.5740 H
51 H51     3.1177    -3.7516     2.1641 H
52 H52    -4.2685     1.8898    -4.5740 H
53 H53    -4.8078    -0.8242    -2.1641 H
54 H54     3.7709     2.7517    -4.5740 H
55 H55     1.6901     4.5758    -2.1641 H
56 H56     0.4976    -4.6415    -4.5740 H
57 H57     3.1177    -3.7516    -2.1641 H
@<TRIPOS>BOND
1 11 16 1
2 11 17 1
3 11 18 1
4 12 19 1
5 12 20 1
6 12 21 1
7 16 28 1
8 17 29 1
9 18 30 1
10 19 31 1
11 20 32 1
12 21 33 1
13 22 30 1
14 23 28 1
15 24 29 1
16 25 33 1
17 26 31 1
18 27 32 1
19 28 34 Ar
20 28 35 Ar
21 29 36 Ar
22 29 37 Ar
23 30 38 Ar
24 30 39 Ar
25 31 40 Ar
26 31 41 Ar
27 32 42 Ar
28 32 43 Ar
29 33 44 Ar
30 33 45 Ar
31 34 46 1
32 35 47 1
33 36 48 1
34 37 49 1
35 38 50 1
36 39 51 1
37 40 52 1
38 41 53 1
39 42 54 1
40 43 55 1
41 44 56 1
42 45 57 1
# Cu11S12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
57 54
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000     0.5291 Cu
2 Cu2     0.9967    -1.2691    -1.4723 Cu
3 Cu3     0.6007     1.4977    -1.4723 Cu
4 Cu4    -1.5974    -0.2286    -1.4723 Cu
5 Cu5     1.4678    -1.8551     1.6646 Cu
6 Cu6     0.8727     2.1987     1.6646 Cu
7 Cu7    -2.3405    -0.3436     1.6646 Cu
8 Cu8    -1.5702     1.9938    -0.0122 Cu
9 Cu9    -0.9416    -2.3567    -0.0122 Cu
10 Cu10     2.5118     0.3629    -0.0122 Cu
11 Cu11     0.0000     0.0000    -3.6987 Cu
12 Cu12     0.0000     0.0000     3.3654 Cu
13 I13     3.4331    -2.1120    -0.0620 I
14 I14     0.1125     4.0292    -0.0620 I
15 I15    -3.5456    -1.9172    -0.0620 I
16 S16     2.0285    -1.0206    -3.6376 S
17 S17    -0.1304     2.2671    -3.6376 S
18 S18    -1.8981    -1.2465    -3.6376 S
19 S19     2.0334    -0.9625     3.7110 S
20 S20    -0.1831     2.2422     3.7110 S
21 S21    -1.8502    -1.2797     3.7110 S
22 S22     0.0566    -3.4484    -1.8218 S
23 S23     2.9581     1.7732    -1.8218 S
24 S24    -3.0147     1.6752    -1.8218 S
25 S25    -0.0640    -3.5727     1.7632 S
26 S26     3.1260     1.7309     1.7632 S
27 S27    -3.0620     1.8418     1.7632 S
28 P28     3.3479     0.4537    -3.2965 P
29 P29    -2.0669     2.6725    -3.2965 P
30 P30    -1.2810    -3.1263    -3.2965 P
31 P31     3.4684     0.3635     3.2142 P
32 P32    -2.0490     2.8220     3.2142 P
33 P33    -1.4194    -3.1855     3.2142 P
34 O34     3.5438     1.2147    -4.6646 O
35 O35     4.7832    -0.1774    -3.0583 O
36 O36    -2.8238     2.4617    -4.6646 O
37 O37    -2.2380     4.2311    -3.0583 O
38 O38    -0.7200    -3.6763    -4.6646 O
39 O39    -2.5452    -4.0537    -3.0583 O
40 O40     3.8393     1.0890     4.5630 O
41 O41     4.7951    -0.4119     2.8496 O
42 O42    -2.8627     2.7804     4.5630 O
43 O43    -2.0408     4.3586     2.8496 O
44 O44    -0.9766    -3.8694     4.5630 O
45 O45    -2.7543    -3.9467     2.8496 O
46 H46     4.1308     1.9808    -4.6221 H
47 H47     4.8473    -0.6844    -2.2353 H
48 H48    -3.7809     2.5870    -4.6221 H
49 H49    -1.8310     4.5401    -2.2353 H
50 H50    -0.3499    -4.5678    -4.6221 H
51 H51    -3.0163    -3.8557    -2.2353 H
52 H52     4.4926     1.7961     4.4793 H
53 H53     4.7203    -0.9391     2.0329 H
54 H54    -3.8017     2.9926     4.4793 H
55 H55    -1.5469     4.5574     2.0329 H
56 H56    -0.6908    -4.7887     4.4793 H
57 H57    -3.1734    -3.6184     2.0329 H
@<TRIPOS>BOND
1 5 13 1
2 5 19 1
3 5 25 1
4 6 14 1
5 6 20 1
6 6 26 1
7 7 15 1
8 7 21 1
9 7 27 1
10 8 14 1
11 9 15 1
12 10 13 1
13 11 16 1
14 11 17 1
15 11 18 1
16 12 19 1
17 12 20 1
18 12 21 1
19 16 28 1
20 17 29 1
21 18 30 1
22 19 31 1
23 20 32 1
24 21 33 1
25 22 30 1
26 23 28 1
27 24 29 1
28 25 33 1
29 26 31 1
30 27 32 1
31 28 34 Ar
32 28 35 Ar
33 29 36 Ar
34 29 37 Ar
35 30 38 Ar
36 30 39 Ar
37 31 40 Ar
38 31 41 Ar
39 32 42 Ar
40 32 43 Ar
41 33 44 Ar
42 33 45 Ar
43 34 46 1
44 35 47 1
45 36 48 1
46 37 49 1
47 38 50 1
48 39 51 1
49 40 52 1
50 41 53 1
51 42 54 1
52 43 55 1
53 44 56 1
54 45 57 1
# Cu11Se12_I3_C3h
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
57 60
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000     0.0000 Cu
2 Cu2    -1.5521     1.3119     1.5402 Cu
3 Cu3     1.9122     0.6882     1.5402 Cu
4 Cu4    -0.3601    -2.0001     1.5402 Cu
5 Cu5    -1.5521     1.3119    -1.5402 Cu
6 Cu6     1.9122     0.6882    -1.5402 Cu
7 Cu7    -0.3601    -2.0001    -1.5402 Cu
8 Cu8     1.9442    -1.6569     0.0000 Cu
9 Cu9    -2.4070    -0.8553     0.0000 Cu
10 Cu10     0.4628     2.5121     0.0000 Cu
11 Cu11     0.0000     0.0000     3.4642 Cu
12 Cu12     0.0000     0.0000    -3.4642 Cu
13 I13    -1.9997     3.5204     0.0000 I
14 I14     4.0486    -0.0284     0.0000 I
15 I15    -2.0489    -3.4920     0.0000 I
16 Se16    -1.0655     2.1113     3.8263 Se
17 Se17     2.3612    -0.1329     3.8263 Se
18 Se18    -1.2957    -1.9784     3.8263 Se
19 Se19    -1.0655     2.1113    -3.8263 Se
20 Se20     2.3612    -0.1329    -3.8263 Se
21 Se21    -1.2957    -1.9784    -3.8263 Se
22 Se22    -3.7072     0.1230     1.8414 Se
23 Se23     1.9601     3.1491     1.8414 Se
24 Se24     1.7471    -3.2721     1.8414 Se
25 Se25    -3.7072     0.1230    -1.8414 Se
26 Se26     1.9601     3.1491    -1.8414 Se
27 Se27     1.7471    -3.2721    -1.8414 Se
28 P28     0.4416     3.5918     3.3403 P
29 P29     2.8898    -2.1784     3.3403 P
30 P30    -3.3314    -1.4135     3.3403 P
31 P31     0.4416     3.5918    -3.3403 P
32 P32     2.8898    -2.1784    -3.3403 P
33 P33    -3.3314    -1.4135    -3.3403 P
34 O34     1.1279     3.9812     4.7098 O
35 O35    -0.2728     4.9485     2.9306 O
36 O36     2.8839    -2.9674     4.7098 O
37 O37     4.4220    -2.2380     2.9306 O
38 O38    -4.0118    -1.0138     4.7098 O
39 O39    -4.1491    -2.7106     2.9306 O
40 O40     1.1279     3.9812    -4.7098 O
41 O41    -0.2728     4.9485    -2.9306 O
42 O42     2.8839    -2.9674    -4.7098 O
43 O43     4.4220    -2.2380    -2.9306 O
44 O44    -4.0118    -1.0138    -4.7098 O
45 O45    -4.1491    -2.7106    -2.9306 O
46 H46     1.8129     4.6602     4.6437 H
47 H47    -0.7689     4.8775     2.0972 H
48 H48     3.1294    -3.9001     4.6437 H
49 H49     4.6085    -1.7728     2.0972 H
50 H50    -4.9423    -0.7601     4.6437 H
51 H51    -3.8395    -3.1047     2.0972 H
52 H52     1.8129     4.6602    -4.6437 H
53 H53    -0.7689     4.8775    -2.0972 H
54 H54     3.1294    -3.9001    -4.6437 H
55 H55     4.6085    -1.7728    -2.0972 H
56 H56    -4.9423    -0.7601    -4.6437 H
57 H57    -3.8395    -3.1047    -2.0972 H
@<TRIPOS>BOND
1 2 16 1
2 2 22 1
3 3 17 1
4 3 23 1
5 4 18 1
6 4 24 1
7 5 19 1
8 5 25 1
9 6 20 1
10 6 26 1
11 7 21 1
12 7 27 1
13 8 24 1
14 8 27 1
15 9 22 1
16 9 25 1
17 10 23 1
18 10 26 1
19 11 16 1
20 11 17 1
21 11 18 1
22 12 19 1
23 12 20 1
24 12 21 1
25 16 28 1
26 17 29 1
27 18 30 1
28 19 31 1
29 20 32 1
30 21 33 1
31 22 30 1
32 23 28 1
33 24 29 1
34 25 33 1
35 26 31 1
36 27 32 1
37 28 34 Ar
38 28 35 Ar
39 29 36 Ar
40 29 37 Ar
41 30 38 Ar
42 30 39 Ar
43 31 40 Ar
44 31 41 Ar
45 32 42 Ar
46 32 43 Ar
47 33 44 Ar
48 33 45 Ar
49 34 46 1
50 35 47 1
51 36 48 1
52 37 49 1
53 38 50 1
54 39 51 1
55 40 52 1
56 41 53 1
57 42 54 1
58 43 55 1
59 44 56 1
60 45 57 1
# Cu11Se12_I3_C3
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
57 60
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000     0.5149 Cu
2 Cu2     0.0422    -2.3384     1.6730 Cu
3 Cu3    -2.0462     1.1327     1.6730 Cu
4 Cu4     2.0040     1.2057     1.6730 Cu
5 Cu5     0.0199    -1.5982    -1.5120 Cu
6 Cu6    -1.3940     0.7818    -1.5120 Cu
7 Cu7     1.3741     0.8163    -1.5120 Cu
8 Cu8     0.0000     2.5372    -0.0076 Cu
9 Cu9     2.1973    -1.2686    -0.0076 Cu
10 Cu10    -2.1973    -1.2686    -0.0076 Cu
11 Cu11     0.0000     0.0000     3.3012 Cu
12 Cu12     0.0000     0.0000    -3.7530 Cu
13 I13    -1.3447    -3.7740    -0.0548 I
14 I14    -2.5960     3.0515    -0.0548 I
15 I15     3.9407     0.7225    -0.0548 I
16 Se16    -0.9353    -2.1380     3.8831 Se
17 Se17    -1.3839     1.8790     3.8831 Se
18 Se18     2.3192     0.2589     3.8831 Se
19 Se19    -0.9065    -2.2040    -3.7859 Se
20 Se20    -1.4555     1.8871    -3.7859 Se
21 Se21     2.3620     0.3169    -3.7859 Se
22 Se22     2.4055    -2.9013     1.8058 Se
23 Se23    -3.7153    -0.6326     1.8058 Se
24 Se24     1.3098     3.5339     1.8058 Se
25 Se25     2.1764    -2.8803    -1.8663 Se
26 Se26    -3.5826    -0.4447    -1.8663 Se
27 Se27     1.4062     3.3249    -1.8663 Se
28 P28    -3.0281    -2.0665     3.3005 P
29 P29    -0.2756     3.6557     3.3005 P
30 P30     3.3037    -1.5892     3.3005 P
31 P31    -3.0120    -1.9074    -3.3708 P
32 P32    -0.1458     3.5621    -3.3708 P
33 P33     3.1578    -1.6548    -3.3708 P
34 O34    -3.8190    -1.8671     4.6538 O
35 O35    -3.5014    -3.5052     2.8384 O
36 O36     0.2926     4.2409     4.6538 O
37 O37    -1.2849     4.7849     2.8384 O
38 O38     3.5264    -2.3738     4.6538 O
39 O39     4.7863    -1.2797     2.8384 O
40 O40    -3.7162    -1.5779    -4.7476 O
41 O41    -3.6636    -3.3097    -3.0020 O
42 O42     0.4916     4.0073    -4.7476 O
43 O43    -1.0345     4.8276    -3.0020 O
44 O44     3.2246    -2.4293    -4.7476 O
45 O45     4.6981    -1.5179    -3.0020 O
46 H46    -4.7815    -1.8455     4.5654 H
47 H47    -3.0815    -3.7956     2.0068 H
48 H48     0.7924     5.0636     4.5654 H
49 H49    -1.7463     4.5665     2.0068 H
50 H50     3.9890    -3.2181     4.5654 H
51 H51     4.8278    -0.7709     2.0068 H
52 H52    -4.6739    -1.4571    -4.6964 H
53 H53    -3.3379    -3.6677    -2.1613 H
54 H54     1.0750     4.7763    -4.6964 H
55 H55    -1.5074     4.7246    -2.1613 H
56 H56     3.5989    -3.3191    -4.6964 H
57 H57     4.8453    -1.0569    -2.1613 H
@<TRIPOS>BOND
1 2 13 1
2 2 16 1
3 2 22 1
4 3 14 1
5 3 17 1
6 3 23 1
7 4 15 1
8 4 18 1
9 4 24 1
10 8 14 1
11 8 24 1
12 8 27 1
13 9 15 1
14 9 22 1
15 9 25 1
16 10 13 1
17 10 23 1
18 10 26 1
19 11 16 1
20 11 17 1
21 11 18 1
22 12 19 1
23 12 20 1
24 12 21 1
25 16 28 1
26 17 29 1
27 18 30 1
28 19 31 1
29 20 32 1
30 21 33 1
31 22 30 1
32 23 28 1
33 24 29 1
34 25 33 1
35 26 31 1
36 27 32 1
37 28 34 Ar
38 28 35 Ar
39 29 36 Ar
40 29 37 Ar
41 30 38 Ar
42 30 39 Ar
43 31 40 Ar
44 31 41 Ar
45 32 42 Ar
46 32 43 Ar
47 33 44 Ar
48 33 45 Ar
49 34 46 1
50 35 47 1
51 36 48 1
52 37 49 1
53 38 50 1
54 39 51 1
55 40 52 1
56 41 53 1
57 42 54 1
58 43 55 1
59 44 56 1
60 45 57 1
# Cu6_H_opt_freq
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
47 36
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000    -0.0049 Cu
2 Cu2    -0.8068    -1.3820    -2.2225 Cu
3 Cu3    -0.7934     1.3897    -2.2225 Cu
4 Cu4     0.0000     2.7397    -0.0074 Cu
5 Cu5     0.7864     1.3461     2.2381 Cu
6 Cu6     0.7726    -1.3541     2.2381 Cu
7 Cu7    -0.0489    -2.7265    -0.0268 Cu
8 Cu8    -2.3368     1.4056    -0.0268 Cu
9 Cu9    -2.3726    -1.3698    -0.0074 Cu
10 Cu10    -1.5590     0.0080     2.2381 Cu
11 Cu11     2.3726    -1.3698    -0.0074 Cu
12 Cu12     2.3857     1.3209    -0.0268 Cu
13 Cu13     1.6002    -0.0077    -2.2225 Cu
14 I14     4.1230    -0.0470    -1.4648 I
15 I15     0.0000     0.0000     4.3666 I
16 I16    -2.0208     3.5941    -1.4648 I
17 I17    -2.1022    -3.5472    -1.4648 I
18 S18    -0.0137     3.5535     2.1938 S
19 S19    -3.0594     1.8114     2.1693 S
20 S20     2.0786     3.5339    -0.7492 S
21 S21     3.0984     1.7439     2.1693 S
22 S22     3.0842    -1.7649     2.1938 S
23 S23     2.0211    -3.5671    -0.7492 S
24 S24    -0.0390    -3.5552     2.1693 S
25 S25    -3.0706    -1.7886     2.1938 S
26 S26    -4.0997     0.0332    -0.7492 S
27 S27    -2.0795     0.0105    -3.6189 S
28 S28     1.0307    -1.8062    -3.6189 S
29 S29     1.0488     1.7957    -3.6189 S
30 P30    -3.8922    -0.1228    -2.7480 P
31 P31    -1.9377    -3.3371     2.8093 P
32 P32     2.0525    -3.3093    -2.7480 P
33 P33     3.8589    -0.0096     2.8093 P
34 P34     1.8397     3.4322    -2.7480 P
35 P35    -1.9212     3.3467     2.8093 P
36 H36     3.0917     3.6730    -3.3429 H
37 H37     1.0795     4.5463    -3.1485 H
38 H38    -4.7268     0.8410    -3.3429 H
39 H39    -4.4770    -1.3382    -3.1485 H
40 H40    -2.6023     4.5418     2.5139 H
41 H41    -1.9210     3.3238     4.2160 H
42 H42    -2.6322    -4.5246     2.5139 H
43 H43    -1.9180    -3.3255     4.2160 H
44 H44     3.8390     0.0018     4.2160 H
45 H45     5.2345    -0.0172     2.5139 H
46 H46     1.6350    -4.5140    -3.3429 H
47 H47     3.3974    -3.2081    -3.1485 H
@<TRIPOS>BOND
1 2 17 1
2 3 16 1
3 4 16 1
4 5 15 1
5 6 15 1
6 7 17 1
7 8 16 1
8 9 17 1
9 10 15 1
10 11 14 1
11 12 14 1
12 13 14 1
13 18 35 1
14 19 35 1
15 20 34 1
16 21 33 1
17 22 33 1
18 23 32 1
19 24 31 1
20 25 31 1
21 26 30 1
22 27 30 1
23 28 32 1
24 29 34 1
25 30 38 1
26 30 39 1
27 31 42 1
28 31 43 1
29 32 46 1
30 32 47 1
31 33 44 1
32 33 45 1
33 34 36 1
34 34 37 1
35 35 40 1
36 35 41 1
# Cu6_H_opt_freq
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
47 45
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000    -0.0023 Cu
2 Cu2    -0.7903    -1.3607    -2.2309 Cu
3 Cu3    -0.7832     1.3648    -2.2309 Cu
4 Cu4     0.0000     2.7368     0.0027 Cu
5 Cu5     0.7827     1.3812     2.2216 Cu
6 Cu6     0.8049    -1.3684     2.2216 Cu
7 Cu7    -0.0315    -2.6998    -0.0283 Cu
8 Cu8    -2.3223     1.3772    -0.0283 Cu
9 Cu9    -2.3701    -1.3684     0.0027 Cu
10 Cu10    -1.5875    -0.0128     2.2216 Cu
11 Cu11     2.3701    -1.3684     0.0027 Cu
12 Cu12     2.3538     1.3226    -0.0283 Cu
13 Cu13     1.5736    -0.0041    -2.2309 Cu
14 I14     4.0927    -0.0370    -1.4736 I
15 I15     0.0000     0.0000     4.3287 I
16 I16    -2.0143     3.5629    -1.4736 I
17 I17    -2.0784    -3.5259    -1.4736 I
18 Se18    -0.0083     3.7343     2.2704 Se
19 Se19    -3.2564     1.8221     2.2291 Se
20 Se20     2.1672     3.7003    -0.7273 Se
21 Se21     3.2061     1.9091     2.2291 Se
22 Se22     3.2382    -1.8599     2.2704 Se
23 Se23     2.1209    -3.7269    -0.7273 Se
24 Se24     0.0502    -3.7311     2.2291 Se
25 Se25    -3.2298    -1.8744     2.2704 Se
26 Se26    -4.2881     0.0267    -0.7273 Se
27 Se27    -2.1290     0.0114    -3.8131 Se
28 Se28     1.0546    -1.8495    -3.8131 Se
29 Se29     1.0744     1.8381    -3.8131 Se
30 P30    -4.0276    -0.3895    -2.8417 P
31 P31    -1.9320    -3.4239     3.0562 P
32 P32     2.3511    -3.2932    -2.8417 P
33 P33     3.9312     0.0388     3.0562 P
34 P34     1.6765     3.6827    -2.8417 P
35 P35    -1.9992     3.3851     3.0562 P
36 H36     2.7815     4.1996    -3.5435 H
37 H37     0.6846     4.6557    -3.0700 H
38 H38    -5.0278     0.3091    -3.5435 H
39 H39    -4.3743    -1.7350    -3.0700 H
40 H40    -2.7132     4.5970     3.0001 H
41 H41    -1.8966     3.1656     4.4431 H
42 H42    -2.6245    -4.6482     3.0001 H
43 H43    -1.7932    -3.2253     4.4431 H
44 H44     3.6898     0.0597     4.4431 H
45 H45     5.3377     0.0512     3.0001 H
46 H46     2.2462    -4.5087    -3.5435 H
47 H47     3.6897    -2.9207    -3.0700 H
@<TRIPOS>BOND
1 2 17 1
2 2 28 1
3 3 16 1
4 3 27 1
5 4 16 1
6 4 18 1
7 5 15 1
8 5 21 1
9 6 15 1
10 6 24 1
11 7 17 1
12 8 16 1
13 9 17 1
14 9 25 1
15 10 15 1
16 10 19 1
17 11 14 1
18 11 22 1
19 12 14 1
20 13 14 1
21 13 29 1
22 18 35 1
23 19 35 1
24 20 34 1
25 21 33 1
26 22 33 1
27 23 32 1
28 24 31 1
29 25 31 1
30 26 30 1
31 27 30 1
32 28 32 1
33 29 34 1
34 30 38 1
35 30 39 1
36 31 42 1
37 31 43 1
38 32 46 1
39 32 47 1
40 33 44 1
41 33 45 1
42 34 36 1
43 34 37 1
44 35 40 1
45 35 41 1
# Cu6_H_opt_freq
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
47 60
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000     0.0000 Cu
2 Cu2    -1.9311     0.0143    -1.9311 Cu
3 Cu3     0.0143    -1.9311    -1.9311 Cu
4 Cu4     1.9311    -1.9311    -0.0143 Cu
5 Cu5     1.9311     0.0143     1.9311 Cu
6 Cu6     0.0143     1.9311     1.9311 Cu
7 Cu7    -1.9311     1.9311    -0.0143 Cu
8 Cu8     1.9311    -0.0143    -1.9311 Cu
9 Cu9    -0.0143     1.9311    -1.9311 Cu
10 Cu10     1.9311     1.9311     0.0143 Cu
11 Cu11    -1.9311    -0.0143     1.9311 Cu
12 Cu12    -0.0143    -1.9311     1.9311 Cu
13 Cu13    -1.9311    -1.9311     0.0143 Cu
14 I14    -2.5150    -2.5150     2.5150 I
15 I15     2.5150     2.5150     2.5150 I
16 I16     2.5150    -2.5150    -2.5150 I
17 I17    -2.5150     2.5150    -2.5150 I
18 Se18     3.9225    -1.3351     1.3351 Se
19 Se19     3.9225     1.3351    -1.3351 Se
20 Se20     1.3351    -3.9225     1.3351 Se
21 Se21     1.3351    -1.3351     3.9225 Se
22 Se22    -1.3351     1.3351     3.9225 Se
23 Se23    -3.9225     1.3351     1.3351 Se
24 Se24    -1.3351     3.9225     1.3351 Se
25 Se25     1.3351     3.9225    -1.3351 Se
26 Se26     1.3351     1.3351    -3.9225 Se
27 Se27    -1.3351    -1.3351    -3.9225 Se
28 Se28    -3.9225    -1.3351    -1.3351 Se
29 Se29    -1.3351    -3.9225    -1.3351 Se
30 P30     0.0000     0.0000    -4.9909 P
31 P31     0.0000     4.9909     0.0000 P
32 P32    -4.9909     0.0000     0.0000 P
33 P33     0.0000     0.0000     4.9909 P
34 P34     0.0000    -4.9909     0.0000 P
35 P35     4.9909     0.0000     0.0000 P
36 H36    -0.7739    -5.8761     0.7739 H
37 H37     0.7739    -5.8761    -0.7739 H
38 H38     0.7739    -0.7739    -5.8761 H
39 H39    -0.7739     0.7739    -5.8761 H
40 H40     5.8761    -0.7739    -0.7739 H
41 H41     5.8761     0.7739     0.7739 H
42 H42    -0.7739     5.8761    -0.7739 H
43 H43     0.7739     5.8761     0.7739 H
44 H44     0.7739     0.7739     5.8761 H
45 H45    -0.7739    -0.7739     5.8761 H
46 H46    -5.8761     0.7739    -0.7739 H
47 H47    -5.8761    -0.7739     0.7739 H
@<TRIPOS>BOND
1 2 17 1
2 2 27 1
3 2 28 1
4 3 16 1
5 3 27 1
6 3 29 1
7 4 16 1
8 4 18 1
9 4 20 1
10 5 15 1
11 5 18 1
12 5 21 1
13 6 15 1
14 6 22 1
15 6 24 1
16 7 17 1
17 7 23 1
18 7 24 1
19 8 16 1
20 8 19 1
21 8 26 1
22 9 17 1
23 9 25 1
24 9 26 1
25 10 15 1
26 10 19 1
27 10 25 1
28 11 14 1
29 11 22 1
30 11 23 1
31 12 14 1
32 12 20 1
33 12 21 1
34 13 14 1
35 13 28 1
36 13 29 1
37 18 35 1
38 19 35 1
39 20 34 1
40 21 33 1
41 22 33 1
42 23 32 1
43 24 31 1
44 25 31 1
45 26 30 1
46 27 30 1
47 28 32 1
48 29 34 1
49 30 38 1
50 30 39 1
51 31 42 1
52 31 43 1
53 32 46 1
54 32 47 1
55 33 44 1
56 33 45 1
57 34 36 1
58 34 37 1
59 35 40 1
60 35 41 1
# Cu6_H_opt_freq
# Created by GaussView 5.0.9
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
47 36
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 Cu1     0.0000     0.0000     0.0000 Cu
2 Cu2    -1.9355     0.0262    -1.9355 Cu
3 Cu3     0.0262    -1.9355    -1.9355 Cu
4 Cu4     1.9355    -1.9355    -0.0262 Cu
5 Cu5     1.9355     0.0262     1.9355 Cu
6 Cu6     0.0262     1.9355     1.9355 Cu
7 Cu7    -1.9355     1.9355    -0.0262 Cu
8 Cu8     1.9355    -0.0262    -1.9355 Cu
9 Cu9    -0.0262     1.9355    -1.9355 Cu
10 Cu10     1.9355     1.9355     0.0262 Cu
11 Cu11    -1.9355    -0.0262     1.9355 Cu
12 Cu12    -0.0262    -1.9355     1.9355 Cu
13 Cu13    -1.9355    -1.9355     0.0262 Cu
14 I14    -2.5260    -2.5260     2.5260 I
15 I15     2.5260     2.5260     2.5260 I
16 I16     2.5260    -2.5260    -2.5260 I
17 I17    -2.5260     2.5260    -2.5260 I
18 S18     3.7824    -1.2412     1.2412 S
19 S19     3.7824     1.2412    -1.2412 S
20 S20     1.2412    -3.7824     1.2412 S
21 S21     1.2412    -1.2412     3.7824 S
22 S22    -1.2412     1.2412     3.7824 S
23 S23    -3.7824     1.2412     1.2412 S
24 S24    -1.2412     3.7824     1.2412 S
25 S25     1.2412     3.7824    -1.2412 S
26 S26     1.2412     1.2412    -3.7824 S
27 S27    -1.2412    -1.2412    -3.7824 S
28 S28    -3.7824    -1.2412    -1.2412 S
29 S29    -1.2412    -3.7824    -1.2412 S
30 P30     0.0000     0.0000    -4.7724 P
31 P31     0.0000     4.7724     0.0000 P
32 P32    -4.7724     0.0000     0.0000 P
33 P33     0.0000     0.0000     4.7724 P
34 P34     0.0000    -4.7724     0.0000 P
35 P35     4.7724     0.0000     0.0000 P
36 H36    -0.7781    -5.6491     0.7781 H
37 H37     0.7781    -5.6491    -0.7781 H
38 H38     0.7781    -0.7781    -5.6491 H
39 H39    -0.7781     0.7781    -5.6491 H
40 H40     5.6491    -0.7781    -0.7781 H
41 H41     5.6491     0.7781     0.7781 H
42 H42    -0.7781     5.6491    -0.7781 H
43 H43     0.7781     5.6491     0.7781 H
44 H44     0.7781     0.7781     5.6491 H
45 H45    -0.7781    -0.7781     5.6491 H
46 H46    -5.6491     0.7781    -0.7781 H
47 H47    -5.6491    -0.7781     0.7781 H
@<TRIPOS>BOND
1 2 17 1
2 3 16 1
3 4 16 1
4 5 15 1
5 6 15 1
6 7 17 1
7 8 16 1
8 9 17 1
9 10 15 1
10 11 14 1
11 12 14 1
12 13 14 1
13 18 35 1
14 19 35 1
15 20 34 1
16 21 33 1
17 22 33 1
18 23 32 1
19 24 31 1
20 25 31 1
21 26 30 1
22 27 30 1
23 28 32 1
24 29 34 1
25 30 38 1
26 30 39 1
27 31 42 1
28 31 43 1
29 32 46 1
30 32 47 1
31 33 44 1
32 33 45 1
33 34 36 1
34 34 37 1
35 35 40 1
36 35 41 1