1 |
CR(1)C1 s(100.00%) |
1.999994246 |
-10.377012730 Hartree |
|
|
2 |
CR(1)Cl2 s(100.00%) |
1.999999991 |
-101.490580265 Hartree |
|
|
3 |
CR(2)Cl2 s(100.00%) |
1.999995922 |
-9.575806500 Hartree |
|
|
4 |
CR(3)Cl2 s(0.00%)p1.00(100.00%) |
1.999997248 |
-7.245429052 Hartree |
|
|
5 |
CR(4)Cl2 s(0.00%)p1.00(100.00%) |
1.999990871 |
-7.255570672 Hartree |
|
|
6 |
CR(5)Cl2 s(0.00%)p1.00(100.00%) |
1.999997982 |
-7.246204786 Hartree |
|
|
7 |
CR(1)Cl3 s(100.00%) |
1.999999991 |
-101.490580265 Hartree |
|
|
8 |
CR(2)Cl3 s(100.00%) |
1.999995922 |
-9.575806500 Hartree |
|
|
9 |
CR(3)Cl3 s(0.00%)p1.00(100.00%) |
1.999992465 |
-7.253035267 Hartree |
|
|
10 |
CR(4)Cl3 s(0.00%)p1.00(100.00%) |
1.999995654 |
-7.247964457 Hartree |
|
|
11 |
CR(5)Cl3 s(0.00%)p1.00(100.00%) |
1.999997982 |
-7.246204786 Hartree |
|
|
12 |
CR(1)Cl5 s(100.00%) |
1.999999991 |
-101.490580265 Hartree |
|
|
13 |
CR(2)Cl5 s(100.00%) |
1.999995922 |
-9.575806500 Hartree |
|
|
14 |
CR(3)Cl5 s(0.00%)p1.00(100.00%) |
1.999992465 |
-7.253035267 Hartree |
|
|
15 |
CR(4)Cl5 s(0.00%)p1.00(100.00%) |
1.999995654 |
-7.247964457 Hartree |
|
|
16 |
CR(5)Cl5 s(0.00%)p1.00(100.00%) |
1.999997982 |
-7.246204786 Hartree |
|
|
17 |
LP(1)Cl2 s(82.13%)p0.22(17.86%)d0.00(0.01%) |
1.994570751 |
-0.705086670 Hartree |
|
|
18 |
LP(2)Cl2 s(3.70%)p25.99(96.27%)d0.01(0.03%) |
1.960912371 |
-0.354830027 Hartree |
|
|
19 |
LP(3)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%) |
1.945043598 |
-0.337517438 Hartree |
|
|
20 |
LP(1)Cl3 s(82.13%)p0.22(17.86%)d0.00(0.01%) |
1.994570751 |
-0.705086670 Hartree |
|
|
21 |
LP(2)Cl3 s(3.70%)p25.99(96.27%)d0.01(0.03%) |
1.960912371 |
-0.354830027 Hartree |
|
|
22 |
LP(3)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%) |
1.945043598 |
-0.337517438 Hartree |
|
|
23 |
LP(1)Cl5 s(82.13%)p0.22(17.86%)d0.00(0.01%) |
1.994570751 |
-0.705086670 Hartree |
|
|
24 |
LP(2)Cl5 s(3.70%)p25.99(96.27%)d0.01(0.03%) |
1.960912371 |
-0.354830027 Hartree |
|
|
25 |
LP(3)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%) |
1.945043598 |
-0.337517438 Hartree |
|
|
26 |
BD(1)C1(Cl2) 1s(22.70%)p3.40(77.09%)d0.01(0.22%) |
0.998669611 |
-0.294294860 Hartree |
|
|
27 |
BD(1)Cl2(C1) 2s(14.43%)p5.89(84.98%)d0.04(0.59%) |
1.073578862 |
-0.300474704 Hartree |
|
|
28 |
BD(1)C1(Cl3) 1s(22.70%)p3.40(77.09%)d0.01(0.22%) |
0.998669611 |
-0.294294860 Hartree |
|
|
29 |
BD(1)Cl3(C1) 3s(14.43%)p5.89(84.98%)d0.04(0.59%) |
1.073578862 |
-0.300474704 Hartree |
|
|
30 |
BD(1)C1(H4) 1s(31.93%)p2.13(67.98%)d0.00(0.09%) |
1.316004335 |
-0.244945680 Hartree |
|
|
31 |
BD(1)H4(C1) 4s(100.00%) |
0.712763347 |
0.088668943 Hartree |
|
|
32 |
BD(1)C1(Cl5) 1s(22.70%)p3.40(77.09%)d0.01(0.22%) |
0.998669611 |
-0.294294860 Hartree |
|
|
33 |
BD(1)Cl5(C1) 5s(14.43%)p5.89(84.98%)d0.04(0.59%) |
1.073578862 |
-0.300474704 Hartree |
|
|
34 |
RY(1)C1 s(0.00%)p1.00(84.14%)d0.19(15.86%) |
0.008675190 |
0.696208619 Hartree |
|
|
35 |
RY(2)C1 s(0.00%)p1.00(84.14%)d0.19(15.86%) |
0.008675190 |
0.696208619 Hartree |
|
|
36 |
RY(3)C1 s(4.78%)p16.02(76.59%)d3.90(18.63%) |
0.006093132 |
0.798907258 Hartree |
|
|
37 |
RY(4)C1 s(0.00%)p1.00(6.47%)d14.46(93.53%) |
0.001693873 |
1.552232630 Hartree |
|
|
38 |
RY(5)C1 s(0.00%)p1.00(6.47%)d14.46(93.53%) |
0.001693873 |
1.552232630 Hartree |
|
|
39 |
RY(6)C1 s(77.16%)p0.00(0.04%)d0.30(22.80%) |
0.001058779 |
1.276919980 Hartree |
|
|
40 |
RY(7)C1 s(0.00%)p1.00(9.68%)d9.33(90.32%) |
0.000789950 |
1.757426113 Hartree |
|
|
41 |
RY(8)C1 s(0.00%)p1.00(9.68%)d9.33(90.32%) |
0.000789950 |
1.757426113 Hartree |
|
|
42 |
RY(9)C1 s(69.26%)p0.15(10.36%)d0.29(20.39%) |
0.000001734 |
3.115442502 Hartree |
|
|
43 |
RY(10)C1 s(48.79%)p0.27(13.18%)d0.78(38.03%) |
0.000000123 |
2.464193059 Hartree |
|
|
44 |
RY(1)Cl2 s(19.54%)p2.87(56.08%)d1.25(24.38%) |
0.002645313 |
0.541561407 Hartree |
|
|
45 |
RY(2)Cl2 s(0.00%)p1.00(67.14%)d0.49(32.86%) |
0.002049645 |
0.552468116 Hartree |
|
|
46 |
RY(3)Cl2 s(25.20%)p2.36(59.38%)d0.61(15.43%) |
0.001607293 |
0.492967815 Hartree |
|
|
47 |
RY(4)Cl2 s(0.00%)p1.00(25.74%)d2.89(74.26%) |
0.000157764 |
0.835000877 Hartree |
|
|
48 |
RY(5)Cl2 s(1.10%)p15.77(17.27%)d74.54(81.63%) |
0.000095052 |
0.892266194 Hartree |
|
|
49 |
RY(6)Cl2 s(32.79%)p0.44(14.52%)d1.61(52.70%) |
0.000032405 |
0.843552503 Hartree |
|
|
50 |
RY(7)Cl2 s(0.00%)p1.00(7.15%)d12.98(92.85%) |
0.000014468 |
0.852662259 Hartree |
|
|
51 |
RY(8)Cl2 s(22.44%)p1.35(30.22%)d2.11(47.34%) |
0.000012084 |
1.064078634 Hartree |
|
|
52 |
RY(9)Cl2 s(89.31%)p0.05(4.06%)d0.07(6.63%) |
0.000000078 |
3.835566275 Hartree |
|
|
53 |
RY(10)Cl2 s(9.38%)p2.06(19.35%)d7.60(71.27%) |
0.000000354 |
0.835631825 Hartree |
|
|
54 |
RY(1)Cl3 s(19.54%)p2.87(56.08%)d1.25(24.38%) |
0.002645313 |
0.541561407 Hartree |
|
|
55 |
RY(2)Cl3 s(0.00%)p1.00(67.14%)d0.49(32.86%) |
0.002049645 |
0.552468116 Hartree |
|
|
56 |
RY(3)Cl3 s(25.20%)p2.36(59.38%)d0.61(15.43%) |
0.001607293 |
0.492967815 Hartree |
|
|
57 |
RY(4)Cl3 s(0.00%)p1.00(25.74%)d2.89(74.26%) |
0.000157764 |
0.835000877 Hartree |
|
|
58 |
RY(5)Cl3 s(1.10%)p15.77(17.27%)d74.54(81.63%) |
0.000095052 |
0.892266194 Hartree |
|
|
59 |
RY(6)Cl3 s(32.79%)p0.44(14.52%)d1.61(52.70%) |
0.000032405 |
0.843552503 Hartree |
|
|
60 |
RY(7)Cl3 s(0.00%)p1.00(7.15%)d12.98(92.85%) |
0.000014468 |
0.852662259 Hartree |
|
|
61 |
RY(8)Cl3 s(22.44%)p1.35(30.22%)d2.11(47.34%) |
0.000012084 |
1.064078634 Hartree |
|
|
62 |
RY(9)Cl3 s(9.38%)p2.06(19.35%)d7.60(71.27%) |
0.000000354 |
0.835631823 Hartree |
|
|
63 |
RY(10)Cl3 s(89.31%)p0.05(4.06%)d0.07(6.63%) |
0.000000078 |
3.835566277 Hartree |
|
|
64 |
RY(1)H4 s(100.00%) |
0.003651292 |
0.514189104 Hartree |
|
|
65 |
RY(1)Cl5 s(19.54%)p2.87(56.08%)d1.25(24.38%) |
0.002645313 |
0.541561407 Hartree |
|
|
66 |
RY(2)Cl5 s(0.00%)p1.00(67.14%)d0.49(32.86%) |
0.002049645 |
0.552468116 Hartree |
|
|
67 |
RY(3)Cl5 s(25.20%)p2.36(59.38%)d0.61(15.43%) |
0.001607293 |
0.492967815 Hartree |
|
|
68 |
RY(4)Cl5 s(0.00%)p1.00(25.74%)d2.89(74.26%) |
0.000157764 |
0.835000877 Hartree |
|
|
69 |
RY(5)Cl5 s(1.10%)p15.77(17.27%)d74.54(81.63%) |
0.000095052 |
0.892266194 Hartree |
|
|
70 |
RY(6)Cl5 s(32.79%)p0.44(14.52%)d1.61(52.70%) |
0.000032405 |
0.843552503 Hartree |
|
|
71 |
RY(7)Cl5 s(0.00%)p1.00(7.15%)d12.98(92.85%) |
0.000014468 |
0.852662259 Hartree |
|
|
72 |
RY(8)Cl5 s(22.44%)p1.35(30.22%)d2.11(47.34%) |
0.000012084 |
1.064078632 Hartree |
|
|
73 |
RY(9)Cl5 s(9.38%)p2.06(19.35%)d7.60(71.27%) |
0.000000354 |
0.835631822 Hartree |
|
|
74 |
RY(10)Cl5 s(89.31%)p0.05(4.06%)d0.07(6.63%) |
0.000000078 |
3.835566278 Hartree |
|
|