1 |
BD(1)C1(C2) 1s(27.04%)p2.69(72.84%)d0.00(0.12%) |
1.048917217 |
-0.115380273 Hartree |
|
|
2 |
BD(1)C2(C1) 2s(34.56%)p1.89(65.31%)d0.00(0.13%) |
0.985577367 |
-0.090055646 Hartree |
|
|
3 |
BD(1)C1(H8) 1s(23.92%)p3.18(75.96%)d0.00(0.12%) |
1.220492464 |
-0.154053145 Hartree |
|
|
4 |
BD(1)H8(C1) 8s(100.00%) |
0.765507994 |
0.146197262 Hartree |
|
|
5 |
BD(1)C1(H9) 1s(23.92%)p3.18(75.96%)d0.00(0.12%) |
1.220492464 |
-0.154053145 Hartree |
|
|
6 |
BD(1)H9(C1) 9s(100.00%) |
0.765507994 |
0.146197262 Hartree |
|
|
7 |
BD(1)C1(H10) 1s(25.10%)p2.98(74.79%)d0.00(0.11%) |
1.243860070 |
-0.154837964 Hartree |
|
|
8 |
BD(1)H10(C1) 10s(100.00%) |
0.750907402 |
0.183116006 Hartree |
|
|
9 |
BD(1)C2(C3) 2s(34.56%)p1.89(65.31%)d0.00(0.13%) |
0.985577367 |
-0.090055646 Hartree |
|
|
10 |
BD(1)C3(C2) 3s(27.04%)p2.69(72.84%)d0.00(0.12%) |
1.048917217 |
-0.115380273 Hartree |
|
|
11 |
BD(1)C2(O7) 2s(30.78%)p2.24(69.02%)d0.01(0.20%) |
0.676080131 |
0.134883285 Hartree |
|
|
12 |
BD(1)O7(C2) 7s(43.54%)p1.29(55.99%)d0.01(0.46%) |
1.333211310 |
-0.612908616 Hartree |
|
|
13 |
BD(2)C2(O7) 2s(0.00%)p1.00(99.69%)d0.00(0.31%) |
0.644796393 |
0.004370283 Hartree |
|
|
14 |
BD(2)O7(C2) 7s(0.00%)p1.00(99.52%)d0.00(0.48%) |
1.397474352 |
-0.279422352 Hartree |
|
|
15 |
BD(1)C3(H4) 3s(25.10%)p2.98(74.79%)d0.00(0.11%) |
1.243860070 |
-0.154837964 Hartree |
|
|
16 |
BD(1)H4(C3) 4s(100.00%) |
0.750907402 |
0.183116006 Hartree |
|
|
17 |
BD(1)C3(H5) 3s(23.92%)p3.18(75.96%)d0.00(0.12%) |
1.220492464 |
-0.154053145 Hartree |
|
|
18 |
BD(1)H5(C3) 5s(100.00%) |
0.765507994 |
0.146197262 Hartree |
|
|
19 |
BD(1)C3(H6) 3s(23.92%)p3.18(75.96%)d0.00(0.12%) |
1.220492464 |
-0.154053145 Hartree |
|
|
20 |
BD(1)H6(C3) 6s(100.00%) |
0.765507994 |
0.146197262 Hartree |
|
|
21 |
CR(1)C1 s(100.00%)p0.00(0.00%) |
1.999364726 |
-11.097367201 Hartree |
|
|
22 |
CR(1)C2 s(100.00%) |
1.999387206 |
-11.203655006 Hartree |
|
|
23 |
CR(1)C3 s(100.00%)p0.00(0.00%) |
1.999364726 |
-11.097367201 Hartree |
|
|
24 |
CR(1)O7 s(100.00%)p0.00(0.00%) |
1.999777940 |
-20.276651431 Hartree |
|
|
25 |
LP(1)O7 s(56.40%)p0.77(43.53%)d0.00(0.07%) |
1.978428772 |
-0.928033934 Hartree |
|
|
26 |
LP(2)O7 s(0.00%)p1.00(99.77%)d0.00(0.23%) |
1.924865716 |
-0.439377762 Hartree |
|
|
27 |
RY*(1)C1 s(1.26%)p75.83(95.69%)d2.41(3.04%) |
0.002619902 |
0.970510084 Hartree |
|
|
28 |
RY*(2)C1 s(29.76%)p2.22(65.94%)d0.14(4.31%) |
0.000650644 |
1.018161112 Hartree |
|
|
29 |
RY*(3)C1 s(0.00%)p1.00(59.70%)d0.68(40.30%) |
0.000332851 |
1.540420702 Hartree |
|
|
30 |
RY*(4)C1 s(22.85%)p1.02(23.37%)d2.35(53.78%) |
0.000103714 |
1.803081213 Hartree |
|
|
31 |
RY*(5)C1 s(99.20%)p0.00(0.33%)d0.00(0.47%) |
0.000005344 |
4.611027706 Hartree |
|
|
32 |
RY*(6)C1 s(0.00%)p1.00(5.01%)d18.97(94.99%) |
0.000010036 |
2.016786753 Hartree |
|
|
33 |
RY*(7)C1 s(0.00%)p1.00(35.45%)d1.82(64.55%) |
0.000005519 |
1.812471049 Hartree |
|
|
34 |
RY*(8)C1 s(0.25%)p13.00(3.21%)d99.99(96.54%) |
0.000007903 |
2.498168481 Hartree |
|
|
35 |
RY*(9)C1 s(10.04%)p0.43(4.34%)d8.53(85.62%) |
0.000007399 |
2.263714370 Hartree |
|
|
36 |
RY*(10)C1 s(36.66%)p0.20(7.42%)d1.53(55.92%) |
0.000006763 |
1.875238557 Hartree |
|
|
37 |
RY*(1)C2 s(18.23%)p4.48(81.76%)d0.00(0.01%) |
0.017414427 |
0.916189864 Hartree |
|
|
38 |
RY*(2)C2 s(0.00%)p1.00(42.75%)d1.34(57.25%) |
0.004623525 |
2.055928169 Hartree |
|
|
39 |
RY*(3)C2 s(0.00%)p1.00(71.26%)d0.40(28.74%) |
0.003023910 |
1.297872443 Hartree |
|
|
40 |
RY*(4)C2 s(0.00%)p1.00(57.44%)d0.74(42.56%) |
0.001788514 |
1.844123090 Hartree |
|
|
41 |
RY*(5)C2 s(32.66%)p0.23(7.46%)d1.83(59.88%) |
0.000700793 |
2.144513035 Hartree |
|
|
42 |
RY*(6)C2 s(60.43%)p0.11(6.41%)d0.55(33.16%) |
0.000323075 |
1.861280027 Hartree |
|
|
43 |
RY*(7)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000244241 |
2.162969794 Hartree |
|
|
44 |
RY*(8)C2 s(86.33%)p0.05(4.53%)d0.11(9.14%) |
0.000051821 |
4.062436653 Hartree |
|
|
45 |
RY*(9)C2 s(0.00%)p1.00(29.05%)d2.44(70.95%) |
0.000000000 |
2.061560556 Hartree |
|
|
46 |
RY*(10)C2 s(2.46%)p0.00(0.00%)d39.65(97.54%) |
0.000006836 |
2.737072062 Hartree |
|
|
47 |
RY*(1)C3 s(1.26%)p75.83(95.69%)d2.41(3.04%) |
0.002619902 |
0.970510084 Hartree |
|
|
48 |
RY*(2)C3 s(29.76%)p2.22(65.94%)d0.14(4.31%) |
0.000650644 |
1.018161112 Hartree |
|
|
49 |
RY*(3)C3 s(0.00%)p1.00(59.70%)d0.68(40.30%) |
0.000332851 |
1.540420702 Hartree |
|
|
50 |
RY*(4)C3 s(22.85%)p1.02(23.37%)d2.35(53.78%) |
0.000103714 |
1.803081213 Hartree |
|
|
51 |
RY*(5)C3 s(99.20%)p0.00(0.33%)d0.00(0.47%) |
0.000005344 |
4.611027706 Hartree |
|
|
52 |
RY*(6)C3 s(0.00%)p1.00(5.01%)d18.97(94.99%) |
0.000010036 |
2.016786753 Hartree |
|
|
53 |
RY*(7)C3 s(0.00%)p1.00(35.45%)d1.82(64.55%) |
0.000005519 |
1.812471049 Hartree |
|
|
54 |
RY*(8)C3 s(0.25%)p13.00(3.21%)d99.99(96.54%) |
0.000007903 |
2.498168481 Hartree |
|
|
55 |
RY*(9)C3 s(10.04%)p0.43(4.34%)d8.53(85.62%) |
0.000007399 |
2.263714370 Hartree |
|
|
56 |
RY*(10)C3 s(36.66%)p0.20(7.42%)d1.53(55.92%) |
0.000006763 |
1.875238557 Hartree |
|
|
57 |
RY*(1)H4 s(100.00%) |
0.001172692 |
0.808179649 Hartree |
|
|
58 |
RY*(1)H5 s(100.00%) |
0.000607744 |
0.812456660 Hartree |
|
|
59 |
RY*(1)H6 s(100.00%) |
0.000607744 |
0.812456660 Hartree |
|
|
60 |
RY*(1)O7 s(0.00%)p1.00(98.63%)d0.01(1.37%) |
0.003760622 |
1.522903785 Hartree |
|
|
61 |
RY*(2)O7 s(43.23%)p0.14(6.22%)d1.17(50.54%) |
0.000308393 |
2.322568657 Hartree |
|
|
62 |
RY*(3)O7 s(0.00%)p1.00(98.92%)d0.01(1.08%) |
0.000076942 |
1.302280933 Hartree |
|
|
63 |
RY*(4)O7 s(21.36%)p3.63(77.44%)d0.06(1.20%) |
0.000057261 |
1.214858725 Hartree |
|
|
64 |
RY*(5)O7 s(0.00%)p1.00(1.60%)d61.41(98.40%) |
0.000043498 |
2.268913538 Hartree |
|
|
65 |
RY*(6)O7 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000004207 |
2.117429168 Hartree |
|
|
66 |
RY*(7)O7 s(0.00%)p1.00(1.56%)d63.06(98.44%) |
0.000000000 |
2.181858839 Hartree |
|
|
67 |
RY*(8)O7 s(94.44%)p0.04(3.94%)d0.02(1.62%) |
0.000007943 |
3.574911063 Hartree |
|
|
68 |
RY*(9)O7 s(0.08%)p0.21(0.02%)d99.99(99.90%) |
0.000001482 |
2.140577424 Hartree |
|
|
69 |
RY*(10)O7 s(40.94%)p0.31(12.86%)d1.13(46.20%) |
0.000008784 |
3.123137805 Hartree |
|
|
70 |
RY*(1)H8 s(100.00%) |
0.000607744 |
0.812456660 Hartree |
|
|
71 |
RY*(1)H9 s(100.00%) |
0.000607744 |
0.812456660 Hartree |
|
|
72 |
RY*(1)H10 s(100.00%) |
0.001172692 |
0.808179649 Hartree |
|
|