1 |
BD(1)C1(O2) 1s(22.08%)p3.52(77.67%)d0.01(0.25%) |
0.664053210 |
-0.051635117 Hartree |
|
|
2 |
BD(1)O2(C1) 2s(27.64%)p2.62(72.28%)d0.00(0.08%) |
1.336155877 |
-0.417919730 Hartree |
|
|
3 |
BD(1)C1(H7) 1s(25.92%)p2.86(74.01%)d0.00(0.07%) |
1.220142694 |
-0.129496712 Hartree |
|
|
4 |
BD(1)H7(C1) 7s(100.00%) |
0.780602339 |
0.085559048 Hartree |
|
|
5 |
BD(1)C1(H8) 1s(26.05%)p2.84(73.88%)d0.00(0.08%) |
1.209702033 |
-0.136879798 Hartree |
|
|
6 |
BD(1)H8(C1) 8s(100.00%) |
0.811972721 |
0.061721248 Hartree |
|
|
7 |
BD(1)C1(H9) 1s(26.05%)p2.84(73.88%)d0.00(0.08%) |
1.209702033 |
-0.136879798 Hartree |
|
|
8 |
BD(1)H9(C1) 9s(100.00%) |
0.811972721 |
0.061721248 Hartree |
|
|
9 |
BD(1)O2(C3) 2s(27.64%)p2.62(72.28%)d0.00(0.08%) |
1.336155877 |
-0.417919730 Hartree |
|
|
10 |
BD(1)C3(O2) 3s(22.08%)p3.52(77.67%)d0.01(0.25%) |
0.664053210 |
-0.051635117 Hartree |
|
|
11 |
BD(1)C3(H4) 3s(25.92%)p2.86(74.01%)d0.00(0.07%) |
1.220142694 |
-0.129496712 Hartree |
|
|
12 |
BD(1)H4(C3) 4s(100.00%) |
0.780602339 |
0.085559048 Hartree |
|
|
13 |
BD(1)C3(H5) 3s(26.05%)p2.84(73.88%)d0.00(0.08%) |
1.209702033 |
-0.136879798 Hartree |
|
|
14 |
BD(1)H5(C3) 5s(100.00%) |
0.811972721 |
0.061721248 Hartree |
|
|
15 |
BD(1)C3(H6) 3s(26.05%)p2.84(73.88%)d0.00(0.08%) |
1.209702033 |
-0.136879798 Hartree |
|
|
16 |
BD(1)H6(C3) 6s(100.00%) |
0.811972721 |
0.061721248 Hartree |
|
|
17 |
CR(1)C1 s(100.00%)p0.00(0.00%) |
1.999463642 |
-10.114552516 Hartree |
|
|
18 |
CR(1)O2 s(100.00%) |
1.999812606 |
-18.946858319 Hartree |
|
|
19 |
CR(1)C3 s(100.00%)p0.00(0.00%) |
1.999463642 |
-10.114552516 Hartree |
|
|
20 |
LP(1)O2 s(44.72%)p1.23(55.21%)d0.00(0.07%) |
1.966789064 |
-0.551208947 Hartree |
|
|
21 |
LP(2)O2 s(0.00%)p1.00(99.91%)d0.00(0.09%) |
1.916844667 |
-0.276312073 Hartree |
|
|
22 |
RY*(1)C1 s(19.67%)p2.15(42.31%)d1.93(38.02%) |
0.002660880 |
1.299713422 Hartree |
|
|
23 |
RY*(2)C1 s(1.72%)p56.34(96.74%)d0.90(1.55%) |
0.001749048 |
0.680299409 Hartree |
|
|
24 |
RY*(3)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%) |
0.001741242 |
2.008375667 Hartree |
|
|
25 |
RY*(4)C1 s(19.02%)p1.10(20.89%)d3.16(60.09%) |
0.000287382 |
1.582524221 Hartree |
|
|
26 |
RY*(5)C1 s(0.00%)p1.00(93.06%)d0.07(6.94%) |
0.000173772 |
0.645104701 Hartree |
|
|
27 |
RY*(6)C1 s(96.99%)p0.02(1.77%)d0.01(1.25%) |
0.000000636 |
4.091498695 Hartree |
|
|
28 |
RY*(7)C1 s(0.00%)p1.00(6.95%)d13.39(93.05%) |
0.000000000 |
1.911219460 Hartree |
|
|
29 |
RY*(8)C1 s(0.17%)p5.79(0.96%)d99.99(98.88%) |
0.000007898 |
2.063266017 Hartree |
|
|
30 |
RY*(9)C1 s(0.19%)p2.95(0.57%)d99.99(99.23%) |
0.000008449 |
2.154295579 Hartree |
|
|
31 |
RY*(10)C1 s(62.15%)p0.60(37.23%)d0.01(0.62%) |
0.000008634 |
0.937098923 Hartree |
|
|
32 |
RY*(1)O2 s(0.00%)p1.00(96.86%)d0.03(3.14%) |
0.002877322 |
1.084476099 Hartree |
|
|
33 |
RY*(2)O2 s(32.19%)p1.76(56.63%)d0.35(11.18%) |
0.002144098 |
1.116690613 Hartree |
|
|
34 |
RY*(3)O2 s(0.00%)p1.00(68.32%)d0.46(31.68%) |
0.000303856 |
1.848270490 Hartree |
|
|
35 |
RY*(4)O2 s(65.62%)p0.52(33.88%)d0.01(0.50%) |
0.000209998 |
1.560947263 Hartree |
|
|
36 |
RY*(5)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000130275 |
2.011526280 Hartree |
|
|
37 |
RY*(6)O2 s(0.00%)p1.00(31.77%)d2.15(68.23%) |
0.000058708 |
2.079636110 Hartree |
|
|
38 |
RY*(7)O2 s(0.00%)p1.00(3.22%)d30.02(96.78%) |
0.000000000 |
1.924138756 Hartree |
|
|
39 |
RY*(8)O2 s(99.34%)p0.01(0.62%)d0.00(0.04%) |
0.000000073 |
3.806798067 Hartree |
|
|
40 |
RY*(9)O2 s(0.86%)p6.91(5.92%)d99.99(93.22%) |
0.000005008 |
2.303533784 Hartree |
|
|
41 |
RY*(10)O2 s(2.00%)p1.55(3.09%)d47.57(94.92%) |
0.000001196 |
1.977853615 Hartree |
|
|
42 |
RY*(1)C3 s(19.67%)p2.15(42.31%)d1.93(38.02%) |
0.002660880 |
1.299713422 Hartree |
|
|
43 |
RY*(2)C3 s(1.72%)p56.34(96.74%)d0.90(1.55%) |
0.001749048 |
0.680299409 Hartree |
|
|
44 |
RY*(3)C3 s(0.00%)p1.00(0.09%)d99.99(99.91%) |
0.001741242 |
2.008375667 Hartree |
|
|
45 |
RY*(4)C3 s(19.02%)p1.10(20.89%)d3.16(60.09%) |
0.000287382 |
1.582524221 Hartree |
|
|
46 |
RY*(5)C3 s(0.00%)p1.00(93.06%)d0.07(6.94%) |
0.000173772 |
0.645104701 Hartree |
|
|
47 |
RY*(6)C3 s(96.99%)p0.02(1.77%)d0.01(1.25%) |
0.000000636 |
4.091498695 Hartree |
|
|
48 |
RY*(7)C3 s(0.00%)p1.00(6.95%)d13.39(93.05%) |
-0.000000000 |
1.911219460 Hartree |
|
|
49 |
RY*(8)C3 s(0.17%)p5.79(0.96%)d99.99(98.88%) |
0.000007898 |
2.063266017 Hartree |
|
|
50 |
RY*(9)C3 s(0.19%)p2.95(0.57%)d99.99(99.23%) |
0.000008449 |
2.154295579 Hartree |
|
|
51 |
RY*(10)C3 s(62.15%)p0.60(37.23%)d0.01(0.62%) |
0.000008634 |
0.937098923 Hartree |
|
|
52 |
RY*(1)H4 s(100.00%) |
0.000643469 |
0.612247360 Hartree |
|
|
53 |
RY*(1)H5 s(100.00%) |
0.002181442 |
0.643627121 Hartree |
|
|
54 |
RY*(1)H6 s(100.00%) |
0.002181442 |
0.643627121 Hartree |
|
|
55 |
RY*(1)H7 s(100.00%) |
0.000643469 |
0.612247360 Hartree |
|
|
56 |
RY*(1)H8 s(100.00%) |
0.002181442 |
0.643627121 Hartree |
|
|
57 |
RY*(1)H9 s(100.00%) |
0.002181442 |
0.643627121 Hartree |
|
|