1 |
BD(1)B1(Cl2) 1s(33.24%)p1.99(66.27%)d0.01(0.49%) |
0.685007595 |
-0.078015519 Hartree |
|
|
2 |
BD(1)Cl2(B1) 2s(29.44%)p2.38(70.18%)d0.01(0.38%) |
1.366815795 |
-0.581289749 Hartree |
|
|
3 |
BD(1)B1(Cl3) 1s(33.24%)p1.99(66.27%)d0.01(0.49%) |
0.685007595 |
-0.078015519 Hartree |
|
|
4 |
BD(1)Cl3(B1) 3s(29.44%)p2.38(70.18%)d0.01(0.38%) |
1.366815795 |
-0.581289749 Hartree |
|
|
5 |
BD(1)B1(Cl4) 1s(33.24%)p1.99(66.27%)d0.01(0.49%) |
0.685007595 |
-0.078015519 Hartree |
|
|
6 |
BD(1)Cl4(B1) 4s(29.44%)p2.38(70.18%)d0.01(0.38%) |
1.366815795 |
-0.581289749 Hartree |
|
|
7 |
BD(2)B1(Cl4) 1s(0.00%)p1.00(98.81%)d0.01(1.19%) |
0.400340520 |
-0.003720659 Hartree |
|
|
8 |
BD(2)Cl4(B1) 4s(0.00%)p1.00(99.90%)d0.00(0.10%) |
1.862161604 |
-0.469273853 Hartree |
|
|
9 |
CR(1)B1 s(100.00%) |
1.999860562 |
-7.727393876 Hartree |
|
|
10 |
CR(1)Cl2 s(100.00%) |
1.999999847 |
-103.296191375 Hartree |
|
|
11 |
CR(2)Cl2 s(100.00%)p0.00(0.00%) |
1.999456504 |
-11.699758920 Hartree |
|
|
12 |
CR(3)Cl2 s(0.00%)p1.00(100.00%) |
1.999979372 |
-8.046380424 Hartree |
|
|
13 |
CR(4)Cl2 s(0.00%)p1.00(100.00%) |
1.999837656 |
-8.047258536 Hartree |
|
|
14 |
CR(5)Cl2 s(0.00%)p1.00(100.00%) |
1.999983319 |
-8.046740149 Hartree |
|
|
15 |
CR(1)Cl3 s(100.00%) |
1.999999847 |
-103.296191375 Hartree |
|
|
16 |
CR(2)Cl3 s(100.00%)p0.00(0.00%) |
1.999456504 |
-11.699758920 Hartree |
|
|
17 |
CR(3)Cl3 s(0.00%)p1.00(100.00%) |
1.999873085 |
-8.047039010 Hartree |
|
|
18 |
CR(4)Cl3 s(0.00%)p1.00(100.00%) |
1.999943943 |
-8.046599954 Hartree |
|
|
19 |
CR(5)Cl3 s(0.00%)p1.00(100.00%) |
1.999983319 |
-8.046740149 Hartree |
|
|
20 |
CR(1)Cl4 s(100.00%) |
1.999999847 |
-103.296191375 Hartree |
|
|
21 |
CR(2)Cl4 s(100.00%)p0.00(0.00%) |
1.999456504 |
-11.699758920 Hartree |
|
|
22 |
CR(3)Cl4 s(0.00%)p1.00(100.00%) |
1.999873085 |
-8.047039010 Hartree |
|
|
23 |
CR(4)Cl4 s(0.00%)p1.00(100.00%) |
1.999943943 |
-8.046599954 Hartree |
|
|
24 |
CR(5)Cl4 s(0.00%)p1.00(100.00%) |
1.999983313 |
-8.046737686 Hartree |
|
|
25 |
LP(1)Cl2 s(70.57%)p0.42(29.39%)d0.00(0.05%) |
1.981556868 |
-1.159081968 Hartree |
|
|
26 |
LP(2)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.944424595 |
-0.480883115 Hartree |
|
|
27 |
LP(3)Cl2 s(0.00%)p1.00(99.90%)d0.00(0.10%) |
1.862170024 |
-0.469376299 Hartree |
|
|
28 |
LP(1)Cl3 s(70.57%)p0.42(29.39%)d0.00(0.05%) |
1.981556868 |
-1.159081965 Hartree |
|
|
29 |
LP(2)Cl3 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.944424595 |
-0.480883114 Hartree |
|
|
30 |
LP(3)Cl3 s(0.00%)p1.00(99.90%)d0.00(0.10%) |
1.862170024 |
-0.469376299 Hartree |
|
|
31 |
LP(1)Cl4 s(70.57%)p0.42(29.39%)d0.00(0.05%) |
1.981556868 |
-1.159081965 Hartree |
|
|
32 |
LP(2)Cl4 s(0.00%)p1.00(99.96%)d0.00(0.04%) |
1.944424595 |
-0.480883114 Hartree |
|
|
33 |
RY*(1)B1 s(0.00%)p1.00(90.89%)d0.10(9.11%) |
0.026650994 |
0.668415275 Hartree |
|
|
34 |
RY*(2)B1 s(0.00%)p1.00(90.89%)d0.10(9.11%) |
0.026650994 |
0.668415275 Hartree |
|
|
35 |
RY*(3)B1 s(0.00%)p1.00(1.19%)d83.30(98.81%) |
0.007817395 |
1.463101326 Hartree |
|
|
36 |
RY*(4)B1 s(97.83%)p0.00(0.00%)d0.02(2.17%) |
0.004124766 |
0.798234980 Hartree |
|
|
37 |
RY*(5)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.003047702 |
1.480924467 Hartree |
|
|
38 |
RY*(6)B1 s(0.00%)p1.00(9.70%)d9.31(90.30%) |
0.002394270 |
1.758457103 Hartree |
|
|
39 |
RY*(7)B1 s(0.00%)p1.00(9.70%)d9.31(90.30%) |
0.002394270 |
1.758457103 Hartree |
|
|
40 |
RY*(8)B1 s(0.00%)p1.00(100.00%)d0.00(0.00%) |
0.000032860 |
0.605799358 Hartree |
|
|
41 |
RY*(9)B1 s(100.00%) |
0.000009485 |
3.288418143 Hartree |
|
|
42 |
RY*(10)B1 s(2.46%)p0.00(0.00%)d39.66(97.54%) |
0.000014205 |
1.807152254 Hartree |
|
|
43 |
RY*(1)Cl2 s(67.57%)p0.44(29.46%)d0.04(2.97%) |
0.001152050 |
0.836864286 Hartree |
|
|
44 |
RY*(2)Cl2 s(0.00%)p1.00(78.66%)d0.27(21.34%) |
0.000995945 |
0.717570260 Hartree |
|
|
45 |
RY*(3)Cl2 s(0.00%)p1.00(87.66%)d0.14(12.34%) |
0.000746672 |
0.675791943 Hartree |
|
|
46 |
RY*(4)Cl2 s(4.90%)p5.24(25.71%)d14.15(69.39%) |
0.000056364 |
1.196795884 Hartree |
|
|
47 |
RY*(5)Cl2 s(27.82%)p1.44(40.18%)d1.15(31.99%) |
0.000009773 |
0.856347095 Hartree |
|
|
48 |
RY*(6)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000019363 |
1.117925270 Hartree |
|
|
49 |
RY*(7)Cl2 s(99.66%)p0.00(0.00%)d0.00(0.34%) |
0.000000485 |
4.626435988 Hartree |
|
|
50 |
RY*(8)Cl2 s(0.00%)p1.00(12.44%)d7.04(87.56%) |
0.000001130 |
1.150357427 Hartree |
|
|
51 |
RY*(9)Cl2 s(0.00%)p1.00(21.38%)d3.68(78.62%) |
0.000005648 |
1.217981993 Hartree |
|
|
52 |
RY*(10)Cl2 s(0.03%)p99.99(5.08%)d99.99(94.88%) |
0.000001655 |
1.130366358 Hartree |
|
|
53 |
RY*(1)Cl3 s(67.57%)p0.44(29.46%)d0.04(2.97%) |
0.001152050 |
0.836864286 Hartree |
|
|
54 |
RY*(2)Cl3 s(0.00%)p1.00(78.66%)d0.27(21.34%) |
0.000995945 |
0.717570260 Hartree |
|
|
55 |
RY*(3)Cl3 s(0.00%)p1.00(87.66%)d0.14(12.34%) |
0.000746672 |
0.675791943 Hartree |
|
|
56 |
RY*(4)Cl3 s(4.90%)p5.24(25.71%)d14.15(69.39%) |
0.000056364 |
1.196795884 Hartree |
|
|
57 |
RY*(5)Cl3 s(0.00%)p1.00(3.44%)d28.10(96.56%) |
0.000014325 |
1.126887516 Hartree |
|
|
58 |
RY*(6)Cl3 s(24.36%)p1.54(37.60%)d1.56(38.04%) |
0.000009194 |
0.900553669 Hartree |
|
|
59 |
RY*(7)Cl3 s(0.00%)p1.00(9.00%)d10.11(91.00%) |
0.000006169 |
1.141395181 Hartree |
|
|
60 |
RY*(8)Cl3 s(99.64%)p0.00(0.00%)d0.00(0.36%) |
0.000000485 |
4.628217496 Hartree |
|
|
61 |
RY*(9)Cl3 s(3.47%)p6.83(23.71%)d20.97(72.82%) |
0.000006158 |
1.172747338 Hartree |
|
|
62 |
RY*(10)Cl3 s(0.05%)p98.42(5.33%)d99.99(94.61%) |
0.000001723 |
1.129612931 Hartree |
|
|
63 |
RY*(1)Cl4 s(67.57%)p0.44(29.46%)d0.04(2.97%) |
0.001152050 |
0.836864286 Hartree |
|
|
64 |
RY*(2)Cl4 s(0.00%)p1.00(78.66%)d0.27(21.34%) |
0.000995945 |
0.717570260 Hartree |
|
|
65 |
RY*(3)Cl4 s(0.00%)p1.00(87.67%)d0.14(12.33%) |
0.000755098 |
0.675687417 Hartree |
|
|
66 |
RY*(4)Cl4 s(4.90%)p5.24(25.71%)d14.15(69.39%) |
0.000056364 |
1.196795884 Hartree |
|
|
67 |
RY*(5)Cl4 s(24.06%)p1.56(37.41%)d1.60(38.53%) |
0.000009152 |
0.905197108 Hartree |
|
|
68 |
RY*(6)Cl4 s(0.00%)p1.00(2.81%)d34.56(97.19%) |
0.000015241 |
1.125257530 Hartree |
|
|
69 |
RY*(7)Cl4 s(0.00%)p1.00(9.63%)d9.39(90.37%) |
0.000005252 |
1.143024784 Hartree |
|
|
70 |
RY*(8)Cl4 s(99.65%)p0.00(0.00%)d0.00(0.34%) |
0.000000485 |
4.626863713 Hartree |
|
|
71 |
RY*(9)Cl4 s(3.76%)p6.37(23.93%)d19.25(72.31%) |
0.000006208 |
1.169331884 Hartree |
|
|
72 |
RY*(10)Cl4 s(0.05%)p99.99(5.30%)d99.99(94.65%) |
0.000001715 |
1.129738729 Hartree |
|
|