1 |
CR(1)S1 s(100.00%) |
1.999999897 |
-87.587998880 Hartree |
|
|
2 |
CR(2)S1 s(100.00%) |
1.999986881 |
-9.804482508 Hartree |
|
|
3 |
CR(3)S1 s(0.00%)p1.00(100.00%) |
1.999973801 |
-6.173891493 Hartree |
|
|
4 |
CR(4)S1 s(0.00%)p1.00(100.00%) |
1.999973801 |
-6.173891493 Hartree |
|
|
5 |
CR(5)S1 s(0.00%)p1.00(100.00%) |
1.999996860 |
-6.176559809 Hartree |
|
|
6 |
CR(1)O2 s(100.00%) |
1.999997770 |
-19.238454127 Hartree |
|
|
7 |
CR(1)O3 s(100.00%) |
1.999997770 |
-19.238454127 Hartree |
|
|
8 |
CR(1)O4 s(100.00%) |
1.999997770 |
-19.238454127 Hartree |
|
|
9 |
LP(1)O2 s(80.94%)p0.24(19.05%)d0.00(0.01%) |
1.974690461 |
-0.758889148 Hartree |
|
|
10 |
LP(2)O2 s(0.00%)p1.00(99.68%)d0.00(0.32%) |
1.843956017 |
-0.360819161 Hartree |
|
|
11 |
LP(1)O3 s(80.94%)p0.24(19.05%)d0.00(0.01%) |
1.974690461 |
-0.758889148 Hartree |
|
|
12 |
LP(2)O3 s(0.00%)p1.00(99.68%)d0.00(0.32%) |
1.843956017 |
-0.360819161 Hartree |
|
|
13 |
LP(1)O4 s(80.94%)p0.24(19.05%)d0.00(0.01%) |
1.974690461 |
-0.758889148 Hartree |
|
|
14 |
LP(2)O4 s(0.00%)p1.00(99.68%)d0.00(0.32%) |
1.843956017 |
-0.360819161 Hartree |
|
|
15 |
BD(1)S1(O2) 1s(0.00%)p1.00(97.07%)d0.03(2.93%) |
0.989251409 |
-0.298856299 Hartree |
|
|
16 |
BD(1)O2(S1) 2s(0.00%)p1.00(99.64%)d0.00(0.36%) |
1.639153337 |
-0.359716353 Hartree |
|
|
17 |
BD(2)S1(O2) 1s(33.29%)p1.95(65.04%)d0.05(1.68%) |
0.802528982 |
-0.178870117 Hartree |
|
|
18 |
BD(2)O2(S1) 2s(19.07%)p4.22(80.40%)d0.03(0.53%) |
1.327020830 |
-0.492431251 Hartree |
|
|
19 |
BD(1)S1(O3) 1s(33.29%)p1.95(65.04%)d0.05(1.68%) |
0.802528982 |
-0.178870117 Hartree |
|
|
20 |
BD(1)O3(S1) 3s(19.07%)p4.22(80.40%)d0.03(0.53%) |
1.327020830 |
-0.492431251 Hartree |
|
|
21 |
BD(1)S1(O4) 1s(33.29%)p1.95(65.04%)d0.05(1.68%) |
0.802528982 |
-0.178870117 Hartree |
|
|
22 |
BD(1)O4(S1) 4s(19.07%)p4.22(80.40%)d0.03(0.53%) |
1.327020830 |
-0.492431251 Hartree |
|
|
23 |
BD(1)O3(O4) 3s(0.00%)p1.00(99.65%)d0.00(0.35%) |
1.639034302 |
-0.359642489 Hartree |
|
|
24 |
BD(1)O4(O3) 4s(0.00%)p1.00(99.65%)d0.00(0.35%) |
1.639034302 |
-0.359642489 Hartree |
|
|
25 |
RY(1)S1 s(0.00%)p1.00(17.86%)d4.60(82.14%) |
0.068516739 |
0.882152618 Hartree |
|
|
26 |
RY(2)S1 s(0.00%)p1.00(17.86%)d4.60(82.14%) |
0.068516739 |
0.882152618 Hartree |
|
|
27 |
RY(3)S1 s(0.00%)p1.00(2.93%)d33.07(97.07%) |
0.059856583 |
0.700831597 Hartree |
|
|
28 |
RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.030878203 |
0.732001702 Hartree |
|
|
29 |
RY(5)S1 s(31.85%)p0.00(0.00%)d2.14(68.15%) |
0.004434768 |
0.772422594 Hartree |
|
|
30 |
RY(6)S1 s(0.00%)p1.00(84.58%)d0.18(15.42%) |
0.004419359 |
0.446408746 Hartree |
|
|
31 |
RY(7)S1 s(0.00%)p1.00(84.58%)d0.18(15.42%) |
0.004419359 |
0.446408746 Hartree |
|
|
32 |
RY(8)S1 s(69.36%)p0.00(0.00%)d0.44(30.64%) |
0.000003054 |
0.888165039 Hartree |
|
|
33 |
RY(9)S1 s(0.00%)p1.00(100.00%) |
0.000000008 |
0.272816280 Hartree |
|
|
34 |
RY(10)S1 s(98.92%)p0.00(0.00%)d0.01(1.08%) |
0.000000271 |
3.022626676 Hartree |
|
|
35 |
RY(1)O2 s(97.41%)p0.00(0.30%)d0.02(2.29%) |
0.000958556 |
1.706610975 Hartree |
|
|
36 |
RY(2)O2 s(0.00%)p1.00(99.24%)d0.01(0.76%) |
0.000802189 |
0.920572088 Hartree |
|
|
37 |
RY(3)O2 s(0.00%)p1.00(99.08%)d0.01(0.92%) |
0.000537918 |
1.017797627 Hartree |
|
|
38 |
RY(4)O2 s(2.54%)p7.65(19.45%)d30.69(78.01%) |
0.000111006 |
1.898294299 Hartree |
|
|
39 |
RY(5)O2 s(0.00%)p1.00(1.24%)d79.83(98.76%) |
0.000076046 |
1.890478093 Hartree |
|
|
40 |
RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000049482 |
1.731082439 Hartree |
|
|
41 |
RY(7)O2 s(82.38%)p0.13(10.31%)d0.09(7.31%) |
0.000035180 |
3.004201350 Hartree |
|
|
42 |
RY(8)O2 s(9.91%)p6.92(68.51%)d2.18(21.59%) |
0.000005552 |
1.841435399 Hartree |
|
|
43 |
RY(9)O2 s(0.00%)p1.00(1.13%)d87.77(98.87%) |
0.000000637 |
1.888805144 Hartree |
|
|
44 |
RY(10)O2 s(7.75%)p0.25(1.97%)d11.64(90.27%) |
0.000000125 |
1.794158100 Hartree |
|
|
45 |
RY(1)O3 s(97.41%)p0.00(0.30%)d0.02(2.29%) |
0.000958556 |
1.706610975 Hartree |
|
|
46 |
RY(2)O3 s(0.00%)p1.00(98.69%)d0.01(1.31%) |
0.000905054 |
0.924788960 Hartree |
|
|
47 |
RY(3)O3 s(0.00%)p1.00(99.08%)d0.01(0.92%) |
0.000537918 |
1.017797627 Hartree |
|
|
48 |
RY(4)O3 s(2.54%)p7.65(19.45%)d30.69(78.01%) |
0.000111006 |
1.898294299 Hartree |
|
|
49 |
RY(5)O3 s(0.00%)p1.00(1.24%)d79.83(98.76%) |
0.000076046 |
1.890478093 Hartree |
|
|
50 |
RY(6)O3 s(0.00%)p1.00(0.52%)d99.99(99.48%) |
0.000065653 |
1.726791736 Hartree |
|
|
51 |
RY(7)O3 s(82.38%)p0.13(10.31%)d0.09(7.31%) |
0.000035180 |
3.004201351 Hartree |
|
|
52 |
RY(8)O3 s(9.91%)p6.92(68.51%)d2.18(21.59%) |
0.000005552 |
1.841435398 Hartree |
|
|
53 |
RY(9)O3 s(7.75%)p0.25(1.97%)d11.64(90.27%) |
0.000000125 |
1.794158100 Hartree |
|
|
54 |
RY(10)O3 s(0.00%)p1.00(1.13%)d87.78(98.87%) |
0.000000637 |
1.888805112 Hartree |
|
|
55 |
RY(1)O4 s(97.41%)p0.00(0.30%)d0.02(2.29%) |
0.000958556 |
1.706610975 Hartree |
|
|
56 |
RY(2)O4 s(0.00%)p1.00(98.69%)d0.01(1.31%) |
0.000905054 |
0.924788960 Hartree |
|
|
57 |
RY(3)O4 s(0.00%)p1.00(99.08%)d0.01(0.92%) |
0.000537918 |
1.017797627 Hartree |
|
|
58 |
RY(4)O4 s(2.54%)p7.65(19.45%)d30.69(78.01%) |
0.000111006 |
1.898294299 Hartree |
|
|
59 |
RY(5)O4 s(0.00%)p1.00(1.24%)d79.83(98.76%) |
0.000076046 |
1.890478093 Hartree |
|
|
60 |
RY(6)O4 s(0.00%)p1.00(0.52%)d99.99(99.48%) |
0.000065653 |
1.726791736 Hartree |
|
|
61 |
RY(7)O4 s(82.38%)p0.13(10.31%)d0.09(7.31%) |
0.000035180 |
3.004201351 Hartree |
|
|
62 |
RY(8)O4 s(9.91%)p6.92(68.51%)d2.18(21.59%) |
0.000005552 |
1.841435398 Hartree |
|
|
63 |
RY(9)O4 s(7.75%)p0.25(1.97%)d11.64(90.27%) |
0.000000125 |
1.794158100 Hartree |
|
|
64 |
RY(10)O4 s(0.00%)p1.00(1.13%)d87.78(98.87%) |
0.000000637 |
1.888805112 Hartree |
|
|