1 |
BD(1)C1(C2) 1s(24.11%)p3.15(75.85%)d0.00(0.04%) |
1.007577803 |
-0.083993513 Hartree |
|
|
2 |
BD(1)C2(C1) 2s(29.57%)p2.38(70.39%)d0.00(0.04%) |
0.973550261 |
-0.068030611 Hartree |
|
|
3 |
BD(1)C1(C4) 1s(24.36%)p3.10(75.60%)d0.00(0.04%) |
0.988421540 |
-0.093876714 Hartree |
|
|
4 |
BD(1)C4(C1) 4s(24.36%)p3.10(75.60%)d0.00(0.04%) |
0.988421540 |
-0.093876714 Hartree |
|
|
5 |
BD(1)C1(H9) 1s(25.73%)p2.88(74.23%)d0.00(0.04%) |
1.245376566 |
-0.126321333 Hartree |
|
|
6 |
BD(1)H9(C1) 9s(100.00%) |
0.752630339 |
0.077547543 Hartree |
|
|
7 |
BD(1)C1(H10) 1s(25.73%)p2.88(74.23%)d0.00(0.04%) |
1.245376566 |
-0.126321333 Hartree |
|
|
8 |
BD(1)H10(C1) 10s(100.00%) |
0.752630339 |
0.077547543 Hartree |
|
|
9 |
BD(1)C2(C3) 2s(36.50%)p1.74(63.46%)d0.00(0.03%) |
0.996661198 |
-0.012565828 Hartree |
|
|
10 |
BD(1)C3(C2) 3s(36.50%)p1.74(63.46%)d0.00(0.03%) |
0.996661198 |
-0.012565828 Hartree |
|
|
11 |
BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.001088317 |
-0.096726776 Hartree |
|
|
12 |
BD(2)C3(C2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.001088317 |
-0.096726776 Hartree |
|
|
13 |
BD(1)C2(H8) 2s(33.82%)p1.96(66.14%)d0.00(0.03%) |
1.248851451 |
-0.143173625 Hartree |
|
|
14 |
BD(1)H8(C2) 8s(100.00%) |
0.773061579 |
0.085219213 Hartree |
|
|
15 |
BD(1)C3(C4) 3s(29.57%)p2.38(70.39%)d0.00(0.04%) |
0.973550261 |
-0.068030611 Hartree |
|
|
16 |
BD(1)C4(C3) 4s(24.11%)p3.15(75.85%)d0.00(0.04%) |
1.007577803 |
-0.083993513 Hartree |
|
|
17 |
BD(1)C3(H7) 3s(33.82%)p1.96(66.14%)d0.00(0.03%) |
1.248851451 |
-0.143173625 Hartree |
|
|
18 |
BD(1)H7(C3) 7s(100.00%) |
0.773061579 |
0.085219213 Hartree |
|
|
19 |
BD(1)C4(H5) 4s(25.73%)p2.88(74.23%)d0.00(0.04%) |
1.245376566 |
-0.126321333 Hartree |
|
|
20 |
BD(1)H5(C4) 5s(100.00%) |
0.752630339 |
0.077547543 Hartree |
|
|
21 |
BD(1)C4(H6) 4s(25.73%)p2.88(74.23%)d0.00(0.04%) |
1.245376566 |
-0.126321333 Hartree |
|
|
22 |
BD(1)H6(C4) 6s(100.00%) |
0.752630339 |
0.077547543 Hartree |
|
|
23 |
CR(1)C1 s(100.00%)p0.00(0.00%) |
1.999318203 |
-9.774094270 Hartree |
|
|
24 |
CR(1)C2 s(100.00%)p0.00(0.00%) |
1.999000067 |
-9.753741448 Hartree |
|
|
25 |
CR(1)C3 s(100.00%)p0.00(0.00%) |
1.999000067 |
-9.753741448 Hartree |
|
|
26 |
CR(1)C4 s(100.00%)p0.00(0.00%) |
1.999318203 |
-9.774094270 Hartree |
|
|
27 |
RY*(1)C1 s(8.44%)p7.73(65.27%)d3.11(26.29%) |
0.002890360 |
0.911260678 Hartree |
|
|
28 |
RY*(2)C1 s(0.00%)p1.00(79.77%)d0.25(20.23%) |
0.001731279 |
1.164719494 Hartree |
|
|
29 |
RY*(3)C1 s(0.00%)p1.00(5.02%)d18.94(94.98%) |
0.000744735 |
1.817146167 Hartree |
|
|
30 |
RY*(4)C1 s(2.84%)p32.88(93.24%)d1.39(3.93%) |
0.000642581 |
0.663598976 Hartree |
|
|
31 |
RY*(5)C1 s(66.94%)p0.36(23.78%)d0.14(9.28%) |
0.000233600 |
1.306845642 Hartree |
|
|
32 |
RY*(6)C1 s(21.19%)p0.58(12.19%)d3.14(66.62%) |
0.000078516 |
1.742312139 Hartree |
|
|
33 |
RY*(7)C1 s(4.65%)p0.79(3.67%)d19.71(91.68%) |
0.000030678 |
2.230429926 Hartree |
|
|
34 |
RY*(8)C1 s(0.00%)p1.00(15.25%)d5.56(84.75%) |
0.000000000 |
1.662743033 Hartree |
|
|
35 |
RY*(9)C1 s(2.29%)p0.07(0.17%)d42.60(97.54%) |
0.000002210 |
2.088798615 Hartree |
|
|
36 |
RY*(10)C1 s(93.73%)p0.02(1.73%)d0.05(4.54%) |
0.000001249 |
3.859335886 Hartree |
|
|
37 |
RY*(1)C2 s(10.71%)p4.69(50.26%)d3.64(39.02%) |
0.002870552 |
1.536689970 Hartree |
|
|
38 |
RY*(2)C2 s(0.00%)p1.00(83.80%)d0.19(16.20%) |
0.001485737 |
0.760092009 Hartree |
|
|
39 |
RY*(3)C2 s(8.41%)p10.75(90.44%)d0.14(1.15%) |
0.001257167 |
0.644574587 Hartree |
|
|
40 |
RY*(4)C2 s(42.87%)p0.96(41.14%)d0.37(15.99%) |
0.000490004 |
1.117567519 Hartree |
|
|
41 |
RY*(5)C2 s(41.62%)p0.25(10.29%)d1.16(48.08%) |
0.000115424 |
1.603989466 Hartree |
|
|
42 |
RY*(6)C2 s(0.00%)p1.00(4.76%)d20.02(95.24%) |
0.000063596 |
1.775651970 Hartree |
|
|
43 |
RY*(7)C2 s(0.34%)p12.04(4.09%)d99.99(95.57%) |
0.000030877 |
2.278215210 Hartree |
|
|
44 |
RY*(8)C2 s(95.72%)p0.03(3.18%)d0.01(1.10%) |
0.000001237 |
3.992562889 Hartree |
|
|
45 |
RY*(9)C2 s(0.42%)p1.43(0.60%)d99.99(98.97%) |
0.000005957 |
2.141756978 Hartree |
|
|
46 |
RY*(10)C2 s(0.00%)p1.00(11.52%)d7.68(88.48%) |
-0.000000000 |
1.712121087 Hartree |
|
|
47 |
RY*(1)C3 s(10.71%)p4.69(50.26%)d3.64(39.02%) |
0.002870552 |
1.536689970 Hartree |
|
|
48 |
RY*(2)C3 s(0.00%)p1.00(83.80%)d0.19(16.20%) |
0.001485737 |
0.760092009 Hartree |
|
|
49 |
RY*(3)C3 s(8.41%)p10.75(90.44%)d0.14(1.15%) |
0.001257167 |
0.644574587 Hartree |
|
|
50 |
RY*(4)C3 s(42.87%)p0.96(41.14%)d0.37(15.99%) |
0.000490004 |
1.117567519 Hartree |
|
|
51 |
RY*(5)C3 s(41.62%)p0.25(10.29%)d1.16(48.08%) |
0.000115424 |
1.603989466 Hartree |
|
|
52 |
RY*(6)C3 s(0.00%)p1.00(4.76%)d20.02(95.24%) |
0.000063596 |
1.775651970 Hartree |
|
|
53 |
RY*(7)C3 s(0.34%)p12.04(4.09%)d99.99(95.57%) |
0.000030877 |
2.278215210 Hartree |
|
|
54 |
RY*(8)C3 s(95.72%)p0.03(3.18%)d0.01(1.10%) |
0.000001237 |
3.992562889 Hartree |
|
|
55 |
RY*(9)C3 s(0.42%)p1.43(0.60%)d99.99(98.97%) |
0.000005957 |
2.141756978 Hartree |
|
|
56 |
RY*(10)C3 s(0.00%)p1.00(11.52%)d7.68(88.48%) |
0.000000000 |
1.712121087 Hartree |
|
|
57 |
RY*(1)C4 s(8.44%)p7.73(65.27%)d3.11(26.29%) |
0.002890360 |
0.911260678 Hartree |
|
|
58 |
RY*(2)C4 s(0.00%)p1.00(79.77%)d0.25(20.23%) |
0.001731279 |
1.164719494 Hartree |
|
|
59 |
RY*(3)C4 s(0.00%)p1.00(5.02%)d18.94(94.98%) |
0.000744735 |
1.817146167 Hartree |
|
|
60 |
RY*(4)C4 s(2.84%)p32.88(93.24%)d1.39(3.93%) |
0.000642581 |
0.663598976 Hartree |
|
|
61 |
RY*(5)C4 s(66.94%)p0.36(23.78%)d0.14(9.28%) |
0.000233600 |
1.306845643 Hartree |
|
|
62 |
RY*(6)C4 s(21.19%)p0.58(12.19%)d3.14(66.62%) |
0.000078516 |
1.742312139 Hartree |
|
|
63 |
RY*(7)C4 s(4.65%)p0.79(3.67%)d19.71(91.68%) |
0.000030678 |
2.230429926 Hartree |
|
|
64 |
RY*(8)C4 s(0.00%)p1.00(15.25%)d5.56(84.75%) |
0.000000000 |
1.662743033 Hartree |
|
|
65 |
RY*(9)C4 s(2.29%)p0.07(0.17%)d42.60(97.54%) |
0.000002210 |
2.088798615 Hartree |
|
|
66 |
RY*(10)C4 s(93.73%)p0.02(1.73%)d0.05(4.54%) |
0.000001249 |
3.859335886 Hartree |
|
|
67 |
RY*(1)H5 s(100.00%) |
0.001370926 |
0.618617391 Hartree |
|
|
68 |
RY*(1)H6 s(100.00%) |
0.001370926 |
0.618617391 Hartree |
|
|
69 |
RY*(1)H7 s(100.00%) |
0.001038161 |
0.534962060 Hartree |
|
|
70 |
RY*(1)H8 s(100.00%) |
0.001038161 |
0.534962060 Hartree |
|
|
71 |
RY*(1)H9 s(100.00%) |
0.001370926 |
0.618617391 Hartree |
|
|
72 |
RY*(1)H10 s(100.00%) |
0.001370926 |
0.618617391 Hartree |
|
|