1 |
CR(1)C1 s(100.00%) |
1.999997196 |
-10.188398127 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999997882 |
-10.178189437 Hartree |
|
|
3 |
CR(1)C3 s(100.00%) |
1.999997900 |
-10.179172875 Hartree |
|
|
4 |
CR(1)C4 s(100.00%) |
1.999997900 |
-10.179172875 Hartree |
|
|
5 |
CR(1)C5 s(100.00%) |
1.999997882 |
-10.178189437 Hartree |
|
|
6 |
BD(1)C1(C2) 1s(27.13%)p2.68(72.82%)d0.00(0.06%) |
1.022224110 |
-0.054130305 Hartree |
|
|
7 |
BD(1)C2(C1) 2s(30.75%)p2.25(69.19%)d0.00(0.06%) |
0.970919365 |
-0.028167969 Hartree |
|
|
8 |
BD(1)C1(C5) 1s(27.13%)p2.68(72.82%)d0.00(0.06%) |
1.022224111 |
-0.054130305 Hartree |
|
|
9 |
BD(1)C5(C1) 5s(30.75%)p2.25(69.19%)d0.00(0.06%) |
0.970919365 |
-0.028167969 Hartree |
|
|
10 |
BD(1)C1(H10) 1s(22.86%)p3.37(77.06%)d0.00(0.08%) |
1.235723185 |
-0.117298903 Hartree |
|
|
11 |
BD(1)H10(C1) 10s(100.00%) |
0.732318225 |
0.099106809 Hartree |
|
|
12 |
BD(1)C1(H11) 1s(22.86%)p3.37(77.06%)d0.00(0.08%) |
1.235723185 |
-0.117298903 Hartree |
|
|
13 |
BD(1)H11(C1) 11s(100.00%) |
0.732318225 |
0.099106809 Hartree |
|
|
14 |
BD(1)C2(C3) 2s(37.09%)p1.69(62.84%)d0.00(0.07%) |
0.990346332 |
0.039411545 Hartree |
|
|
15 |
BD(1)C3(C2) 3s(36.99%)p1.70(62.94%)d0.00(0.07%) |
1.004784926 |
0.030842924 Hartree |
|
|
16 |
BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%) |
1.013776590 |
-0.094112194 Hartree |
|
|
17 |
BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) |
1.013451729 |
-0.093369663 Hartree |
|
|
18 |
BD(1)C2(H9) 2s(32.02%)p2.12(67.90%)d0.00(0.08%) |
1.235778719 |
-0.111853764 Hartree |
|
|
19 |
BD(1)H9(C2) 9s(100.00%) |
0.764846178 |
0.115235765 Hartree |
|
|
20 |
BD(1)C3(C4) 3s(31.67%)p2.15(68.26%)d0.00(0.07%) |
0.996867814 |
-0.019434385 Hartree |
|
|
21 |
BD(1)C4(C3) 4s(31.67%)p2.15(68.26%)d0.00(0.07%) |
0.996867814 |
-0.019434385 Hartree |
|
|
22 |
BD(1)C3(H8) 3s(31.21%)p2.20(68.71%)d0.00(0.08%) |
1.240030429 |
-0.113973116 Hartree |
|
|
23 |
BD(1)H8(C3) 8s(100.00%) |
0.761520529 |
0.116471148 Hartree |
|
|
24 |
BD(1)C4(C5) 4s(36.99%)p1.70(62.94%)d0.00(0.07%) |
1.004784926 |
0.030842924 Hartree |
|
|
25 |
BD(1)C5(C4) 5s(37.09%)p1.69(62.84%)d0.00(0.07%) |
0.990346332 |
0.039411545 Hartree |
|
|
26 |
BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%) |
1.013451729 |
-0.093369663 Hartree |
|
|
27 |
BD(2)C5(C4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%) |
1.013776590 |
-0.094112194 Hartree |
|
|
28 |
BD(1)C4(H7) 4s(31.21%)p2.20(68.71%)d0.00(0.08%) |
1.240030429 |
-0.113973116 Hartree |
|
|
29 |
BD(1)H7(C4) 7s(100.00%) |
0.761520529 |
0.116471148 Hartree |
|
|
30 |
BD(1)C5(H6) 5s(32.02%)p2.12(67.90%)d0.00(0.08%) |
1.235778719 |
-0.111853764 Hartree |
|
|
31 |
BD(1)H6(C5) 6s(100.00%) |
0.764846178 |
0.115235765 Hartree |
|
|
32 |
RY(1)C1 s(1.95%)p40.87(79.55%)d9.50(18.50%) |
0.001915542 |
0.823455552 Hartree |
|
|
33 |
RY(2)C1 s(0.00%)p1.00(96.89%)d0.03(3.11%) |
0.001146614 |
0.709438613 Hartree |
|
|
34 |
RY(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000656332 |
1.817651182 Hartree |
|
|
35 |
RY(4)C1 s(0.00%)p1.00(25.90%)d2.86(74.10%) |
0.000572070 |
1.931443483 Hartree |
|
|
36 |
RY(5)C1 s(94.63%)p0.01(1.28%)d0.04(4.09%) |
0.000149307 |
1.826160404 Hartree |
|
|
37 |
RY(6)C1 s(0.00%)p1.00(3.19%)d30.36(96.81%) |
0.000032228 |
2.252909096 Hartree |
|
|
38 |
RY(7)C1 s(85.84%)p0.01(1.15%)d0.15(13.02%) |
0.000016669 |
3.668486344 Hartree |
|
|
39 |
RY(8)C1 s(13.02%)p1.29(16.77%)d5.39(70.21%) |
0.000003673 |
2.048122343 Hartree |
|
|
40 |
RY(9)C1 s(0.00%)p1.00(74.20%)d0.35(25.80%) |
0.000000000 |
1.012680771 Hartree |
|
|
41 |
RY(10)C1 s(4.60%)p0.29(1.31%)d20.47(94.09%) |
0.000000040 |
2.095255222 Hartree |
|
|
42 |
RY(1)C2 s(0.96%)p87.25(83.99%)d15.63(15.05%) |
0.003188923 |
1.292677978 Hartree |
|
|
43 |
RY(2)C2 s(0.00%)p1.00(91.44%)d0.09(8.56%) |
0.001636040 |
0.715467321 Hartree |
|
|
44 |
RY(3)C2 s(5.77%)p15.96(92.04%)d0.38(2.19%) |
0.001195908 |
0.682266166 Hartree |
|
|
45 |
RY(4)C2 s(93.15%)p0.06(5.95%)d0.01(0.90%) |
0.000240020 |
1.349759889 Hartree |
|
|
46 |
RY(5)C2 s(0.00%)p1.00(2.62%)d37.12(97.38%) |
0.000222910 |
1.887556787 Hartree |
|
|
47 |
RY(6)C2 s(4.86%)p0.54(2.63%)d19.06(92.52%) |
0.000103591 |
2.379705902 Hartree |
|
|
48 |
RY(7)C2 s(19.09%)p0.41(7.82%)d3.83(73.09%) |
0.000018365 |
2.305538732 Hartree |
|
|
49 |
RY(8)C2 s(73.53%)p0.05(3.55%)d0.31(22.92%) |
0.000002774 |
3.545600358 Hartree |
|
|
50 |
RY(9)C2 s(0.00%)p1.00(6.01%)d15.63(93.99%) |
0.000000000 |
1.818439851 Hartree |
|
|
51 |
RY(10)C2 s(2.78%)p1.47(4.09%)d33.49(93.13%) |
0.000000557 |
2.228681374 Hartree |
|
|
52 |
RY(1)C3 s(2.27%)p37.18(84.52%)d5.81(13.20%) |
0.003323364 |
1.300150372 Hartree |
|
|
53 |
RY(2)C3 s(0.68%)p99.99(95.08%)d6.20(4.23%) |
0.001749903 |
0.749064534 Hartree |
|
|
54 |
RY(3)C3 s(0.00%)p1.00(35.78%)d1.79(64.22%) |
0.000732375 |
1.425734021 Hartree |
|
|
55 |
RY(4)C3 s(88.51%)p0.06(5.00%)d0.07(6.49%) |
0.000189914 |
1.306983079 Hartree |
|
|
56 |
RY(5)C3 s(0.00%)p1.00(53.65%)d0.86(46.35%) |
0.000139724 |
1.219598469 Hartree |
|
|
57 |
RY(6)C3 s(6.59%)p0.20(1.33%)d13.98(92.09%) |
0.000072397 |
2.413893842 Hartree |
|
|
58 |
RY(7)C3 s(61.02%)p0.08(4.99%)d0.56(33.99%) |
0.000021154 |
2.958827256 Hartree |
|
|
59 |
RY(8)C3 s(34.94%)p0.23(8.01%)d1.63(57.06%) |
0.000008151 |
2.804552391 Hartree |
|
|
60 |
RY(9)C3 s(0.00%)p1.00(10.65%)d8.39(89.35%) |
0.000000000 |
1.742068420 Hartree |
|
|
61 |
RY(10)C3 s(6.11%)p0.19(1.16%)d15.19(92.73%) |
0.000000425 |
2.364549013 Hartree |
|
|
62 |
RY(1)C4 s(2.27%)p37.18(84.52%)d5.81(13.20%) |
0.003323364 |
1.300150371 Hartree |
|
|
63 |
RY(2)C4 s(0.68%)p99.99(95.08%)d6.20(4.23%) |
0.001749903 |
0.749064535 Hartree |
|
|
64 |
RY(3)C4 s(0.00%)p1.00(35.78%)d1.79(64.22%) |
0.000732375 |
1.425734022 Hartree |
|
|
65 |
RY(4)C4 s(88.51%)p0.06(5.00%)d0.07(6.49%) |
0.000189914 |
1.306983077 Hartree |
|
|
66 |
RY(5)C4 s(0.00%)p1.00(53.65%)d0.86(46.35%) |
0.000139724 |
1.219598469 Hartree |
|
|
67 |
RY(6)C4 s(6.59%)p0.20(1.33%)d13.98(92.09%) |
0.000072397 |
2.413893843 Hartree |
|
|
68 |
RY(7)C4 s(61.02%)p0.08(4.99%)d0.56(33.99%) |
0.000021154 |
2.958827257 Hartree |
|
|
69 |
RY(8)C4 s(34.94%)p0.23(8.01%)d1.63(57.06%) |
0.000008151 |
2.804552390 Hartree |
|
|
70 |
RY(9)C4 s(0.00%)p1.00(10.65%)d8.39(89.35%) |
0.000000000 |
1.742068420 Hartree |
|
|
71 |
RY(10)C4 s(6.11%)p0.19(1.16%)d15.19(92.73%) |
0.000000425 |
2.364549013 Hartree |
|
|
72 |
RY(1)C5 s(0.96%)p87.25(83.99%)d15.63(15.05%) |
0.003188923 |
1.292677978 Hartree |
|
|
73 |
RY(2)C5 s(0.00%)p1.00(91.44%)d0.09(8.56%) |
0.001636040 |
0.715467321 Hartree |
|
|
74 |
RY(3)C5 s(5.77%)p15.96(92.04%)d0.38(2.19%) |
0.001195908 |
0.682266166 Hartree |
|
|
75 |
RY(4)C5 s(93.15%)p0.06(5.95%)d0.01(0.90%) |
0.000240020 |
1.349759887 Hartree |
|
|
76 |
RY(5)C5 s(0.00%)p1.00(2.62%)d37.12(97.38%) |
0.000222910 |
1.887556787 Hartree |
|
|
77 |
RY(6)C5 s(4.86%)p0.54(2.63%)d19.06(92.52%) |
0.000103591 |
2.379705901 Hartree |
|
|
78 |
RY(7)C5 s(19.09%)p0.41(7.82%)d3.83(73.09%) |
0.000018365 |
2.305538734 Hartree |
|
|
79 |
RY(8)C5 s(73.53%)p0.05(3.55%)d0.31(22.92%) |
0.000002774 |
3.545600358 Hartree |
|
|
80 |
RY(9)C5 s(0.00%)p1.00(6.01%)d15.63(93.99%) |
0.000000000 |
1.818439851 Hartree |
|
|
81 |
RY(10)C5 s(2.78%)p1.47(4.09%)d33.49(93.13%) |
0.000000557 |
2.228681375 Hartree |
|
|
82 |
RY(1)H6 s(100.00%) |
0.000596085 |
0.579298296 Hartree |
|
|
83 |
RY(1)H7 s(100.00%) |
0.000667503 |
0.570410813 Hartree |
|
|
84 |
RY(1)H8 s(100.00%) |
0.000667503 |
0.570410813 Hartree |
|
|
85 |
RY(1)H9 s(100.00%) |
0.000596085 |
0.579298296 Hartree |
|
|
86 |
RY(1)H10 s(100.00%) |
0.001061167 |
0.654724573 Hartree |
|
|
87 |
RY(1)H11 s(100.00%) |
0.001061167 |
0.654724573 Hartree |
|
|