1 |
CR(1)C1 s(100.00%) |
1.999996247 |
-10.500049417 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999995872 |
-10.475925432 Hartree |
|
|
3 |
CR(1)O3 s(100.00%) |
1.999998408 |
-19.457034223 Hartree |
|
|
4 |
CR(1)C7 s(100.00%) |
1.999997084 |
-10.377944053 Hartree |
|
|
5 |
CR(1)C11 s(100.00%) |
1.999997156 |
-10.389067544 Hartree |
|
|
6 |
LP(1)O3 s(47.48%)p1.10(52.43%)d0.00(0.09%) |
1.988761799 |
-0.785540429 Hartree |
|
|
7 |
BD(1)C1(C2) 1s(27.88%)p2.58(72.03%)d0.00(0.09%) |
1.029440929 |
-0.322420216 Hartree |
|
|
8 |
BD(1)C2(C1) 2s(27.70%)p2.61(72.17%)d0.00(0.13%) |
0.977713939 |
-0.295757830 Hartree |
|
|
9 |
BD(1)C1(O3) 1s(3.83%)p25.06(95.88%)d0.08(0.30%) |
0.530231608 |
-0.319198990 Hartree |
|
|
10 |
BD(1)O3(C1) 3s(11.03%)p8.05(88.82%)d0.01(0.15%) |
1.583245768 |
-0.613810655 Hartree |
|
|
11 |
BD(1)C1(C7) 1s(34.29%)p1.92(65.67%)d0.00(0.05%) |
1.068356100 |
-0.320913027 Hartree |
|
|
12 |
BD(1)C7(C1) 7s(27.41%)p2.65(72.51%)d0.00(0.08%) |
0.933908531 |
-0.251855067 Hartree |
|
|
13 |
BD(1)C1(C11) 1s(33.96%)p1.94(65.99%)d0.00(0.05%) |
1.059653173 |
-0.324823460 Hartree |
|
|
14 |
BD(1)C11(C1) 11s(27.59%)p2.62(72.33%)d0.00(0.08%) |
0.944706279 |
-0.265504211 Hartree |
|
|
15 |
BD(1)C2(O3) 2s(11.76%)p7.48(87.93%)d0.03(0.31%) |
0.566993744 |
-0.287590503 Hartree |
|
|
16 |
BD(1)O3(C2) 3s(18.43%)p4.42(81.43%)d0.01(0.15%) |
1.435699385 |
-0.636650195 Hartree |
|
|
17 |
BD(1)C2(H5) 2s(30.23%)p2.30(69.68%)d0.00(0.09%) |
1.281059483 |
-0.368507741 Hartree |
|
|
18 |
BD(1)H5(C2) 5s(100.00%) |
0.718597145 |
-0.084326412 Hartree |
|
|
19 |
BD(1)C2(H6) 2s(30.28%)p2.30(69.63%)d0.00(0.09%) |
1.268957411 |
-0.372952903 Hartree |
|
|
20 |
BD(1)H6(C2) 6s(100.00%) |
0.731697141 |
-0.103912702 Hartree |
|
|
21 |
BD(1)O3(H4) 3s(23.01%)p3.34(76.79%)d0.01(0.20%) |
1.551746654 |
-0.701579334 Hartree |
|
|
22 |
BD(1)H4(O3) 4s(100.00%) |
0.447648304 |
-0.066815144 Hartree |
|
|
23 |
BD(1)C7(H8) 7s(25.03%)p2.99(74.89%)d0.00(0.08%) |
1.269021686 |
-0.312912269 Hartree |
|
|
24 |
BD(1)H8(C7) 8s(100.00%) |
0.716176062 |
-0.062118484 Hartree |
|
|
25 |
BD(1)C7(H9) 7s(24.74%)p3.04(75.18%)d0.00(0.08%) |
1.271568816 |
-0.313034141 Hartree |
|
|
26 |
BD(1)H9(C7) 9s(100.00%) |
0.712971306 |
-0.059716856 Hartree |
|
|
27 |
BD(1)C7(H10) 7s(22.80%)p3.38(77.10%)d0.00(0.09%) |
1.250854833 |
-0.316234494 Hartree |
|
|
28 |
BD(1)H10(C7) 10s(100.00%) |
0.699681118 |
-0.076278481 Hartree |
|
|
29 |
BD(1)C11(H12) 11s(22.94%)p3.35(76.97%)d0.00(0.09%) |
1.262194877 |
-0.328372328 Hartree |
|
|
30 |
BD(1)H12(C11) 12s(100.00%) |
0.690153866 |
-0.078334443 Hartree |
|
|
31 |
BD(1)C11(H13) 11s(24.66%)p3.05(75.26%)d0.00(0.08%) |
1.274849975 |
-0.325279788 Hartree |
|
|
32 |
BD(1)H13(C11) 13s(100.00%) |
0.709283855 |
-0.068581260 Hartree |
|
|
33 |
BD(1)C11(H14) 11s(24.78%)p3.03(75.13%)d0.00(0.09%) |
1.255724475 |
-0.325959864 Hartree |
|
|
34 |
BD(1)H14(C11) 14s(100.00%) |
0.732884863 |
-0.089387033 Hartree |
|
|
35 |
RY(1)C1 s(2.33%)p40.06(93.19%)d1.93(4.48%) |
0.004066622 |
0.756878989 Hartree |
|
|
36 |
RY(2)C1 s(1.41%)p66.24(93.57%)d3.55(5.02%) |
0.002847489 |
0.777988628 Hartree |
|
|
37 |
RY(3)C1 s(2.01%)p15.42(30.93%)d33.44(67.07%) |
0.001896336 |
1.503501203 Hartree |
|
|
38 |
RY(4)C1 s(20.01%)p0.97(19.44%)d3.03(60.55%) |
0.001065270 |
1.459694606 Hartree |
|
|
39 |
RY(5)C1 s(23.96%)p0.22(5.27%)d2.95(70.77%) |
0.000711077 |
1.633748082 Hartree |
|
|
40 |
RY(6)C1 s(22.04%)p0.06(1.22%)d3.48(76.74%) |
0.000515043 |
1.514241046 Hartree |
|
|
41 |
RY(7)C1 s(0.36%)p14.41(5.23%)d99.99(94.41%) |
0.000373546 |
1.894570743 Hartree |
|
|
42 |
RY(8)C1 s(27.84%)p1.15(31.99%)d1.44(40.17%) |
0.000302932 |
1.567813230 Hartree |
|
|
43 |
RY(9)C1 s(22.76%)p0.86(19.52%)d2.54(57.72%) |
0.000083967 |
2.189988223 Hartree |
|
|
44 |
RY(10)C1 s(77.33%)p0.00(0.07%)d0.29(22.60%) |
0.000007071 |
3.328470422 Hartree |
|
|
45 |
RY(1)C2 s(0.14%)p99.99(91.38%)d60.02(8.48%) |
0.004032032 |
0.855323802 Hartree |
|
|
46 |
RY(2)C2 s(1.28%)p33.57(43.12%)d43.28(55.60%) |
0.001745683 |
1.094895856 Hartree |
|
|
47 |
RY(3)C2 s(6.45%)p2.74(17.68%)d11.76(75.86%) |
0.000708800 |
1.399206822 Hartree |
|
|
48 |
RY(4)C2 s(2.90%)p12.32(35.72%)d21.16(61.38%) |
0.000657794 |
1.323457369 Hartree |
|
|
49 |
RY(5)C2 s(37.97%)p1.43(54.31%)d0.20(7.72%) |
0.000185674 |
0.751095246 Hartree |
|
|
50 |
RY(6)C2 s(27.53%)p0.92(25.43%)d1.71(47.04%) |
0.000032723 |
1.195238829 Hartree |
|
|
51 |
RY(7)C2 s(2.94%)p2.07(6.09%)d30.94(90.97%) |
0.000024104 |
1.709011464 Hartree |
|
|
52 |
RY(8)C2 s(38.72%)p0.41(15.76%)d1.18(45.52%) |
0.000010212 |
2.040479161 Hartree |
|
|
53 |
RY(9)C2 s(8.97%)p0.19(1.72%)d9.96(89.31%) |
0.000003543 |
1.962360736 Hartree |
|
|
54 |
RY(10)C2 s(73.14%)p0.13(9.36%)d0.24(17.50%) |
0.000000110 |
3.140302296 Hartree |
|
|
55 |
RY(1)O3 s(50.70%)p0.70(35.41%)d0.27(13.89%) |
0.001850480 |
1.162928998 Hartree |
|
|
56 |
RY(2)O3 s(0.77%)p99.99(78.25%)d27.19(20.98%) |
0.000877880 |
0.952678972 Hartree |
|
|
57 |
RY(3)O3 s(6.56%)p11.96(78.50%)d2.28(14.94%) |
0.000484280 |
0.951641578 Hartree |
|
|
58 |
RY(4)O3 s(35.40%)p0.44(15.49%)d1.39(49.11%) |
0.000247790 |
1.743082376 Hartree |
|
|
59 |
RY(5)O3 s(0.44%)p7.70(3.36%)d99.99(96.20%) |
0.000068156 |
1.640308601 Hartree |
|
|
60 |
RY(6)O3 s(0.12%)p99.99(29.96%)d99.99(69.92%) |
0.000008654 |
1.522957151 Hartree |
|
|
61 |
RY(7)O3 s(46.23%)p0.17(7.97%)d0.99(45.79%) |
0.000007154 |
2.474470350 Hartree |
|
|
62 |
RY(8)O3 s(42.88%)p0.22(9.22%)d1.12(47.90%) |
0.000000793 |
2.487107043 Hartree |
|
|
63 |
RY(9)O3 s(6.29%)p2.42(15.25%)d12.46(78.46%) |
0.000001134 |
1.998339323 Hartree |
|
|
64 |
RY(10)O3 s(10.66%)p2.55(27.13%)d5.84(62.22%) |
0.000000465 |
1.811735023 Hartree |
|
|
65 |
RY(1)H4 s(100.00%) |
0.000722152 |
0.444240367 Hartree |
|
|
66 |
RY(1)H5 s(100.00%) |
0.000587114 |
0.416422157 Hartree |
|
|
67 |
RY(1)H6 s(100.00%) |
0.000592766 |
0.413308569 Hartree |
|
|
68 |
RY(1)C7 s(0.13%)p99.99(95.19%)d35.89(4.68%) |
0.003108307 |
0.593112359 Hartree |
|
|
69 |
RY(2)C7 s(0.04%)p99.99(89.41%)d99.99(10.55%) |
0.000931481 |
0.662041510 Hartree |
|
|
70 |
RY(3)C7 s(38.12%)p1.44(54.98%)d0.18(6.89%) |
0.000363138 |
0.793747113 Hartree |
|
|
71 |
RY(4)C7 s(39.35%)p0.58(23.01%)d0.96(37.64%) |
0.000092480 |
1.560292673 Hartree |
|
|
72 |
RY(5)C7 s(11.03%)p2.06(22.72%)d6.01(66.25%) |
0.000045500 |
1.599834571 Hartree |
|
|
73 |
RY(6)C7 s(2.39%)p1.12(2.68%)d39.69(94.93%) |
0.000015664 |
1.712253742 Hartree |
|
|
74 |
RY(7)C7 s(22.11%)p0.14(3.09%)d3.38(74.79%) |
0.000010467 |
2.101355439 Hartree |
|
|
75 |
RY(8)C7 s(13.57%)p0.07(0.97%)d6.30(85.47%) |
0.000002371 |
2.090516203 Hartree |
|
|
76 |
RY(9)C7 s(54.06%)p0.12(6.27%)d0.73(39.67%) |
0.000000743 |
2.421155068 Hartree |
|
|
77 |
RY(10)C7 s(19.22%)p0.10(1.99%)d4.10(78.79%) |
0.000000263 |
2.259188624 Hartree |
|
|
78 |
RY(1)H8 s(100.00%) |
0.000617393 |
0.497403550 Hartree |
|
|
79 |
RY(1)H9 s(100.00%) |
0.000511129 |
0.497207704 Hartree |
|
|
80 |
RY(1)H10 s(100.00%) |
0.000421898 |
0.498496901 Hartree |
|
|
81 |
RY(1)C11 s(0.26%)p99.99(94.49%)d20.18(5.25%) |
0.002968183 |
0.599222697 Hartree |
|
|
82 |
RY(2)C11 s(21.95%)p2.31(50.74%)d1.24(27.32%) |
0.000351348 |
1.037319532 Hartree |
|
|
83 |
RY(3)C11 s(33.68%)p1.06(35.70%)d0.91(30.62%) |
0.000257297 |
1.132978896 Hartree |
|
|
84 |
RY(4)C11 s(17.15%)p3.42(58.58%)d1.42(24.28%) |
0.000086829 |
1.013829937 Hartree |
|
|
85 |
RY(5)C11 s(17.55%)p2.47(43.40%)d2.22(39.05%) |
0.000038542 |
1.356373595 Hartree |
|
|
86 |
RY(6)C11 s(14.83%)p0.19(2.89%)d5.55(82.28%) |
0.000016535 |
2.100169365 Hartree |
|
|
87 |
RY(7)C11 s(5.66%)p0.40(2.25%)d16.26(92.08%) |
0.000008971 |
1.656768731 Hartree |
|
|
88 |
RY(8)C11 s(10.59%)p0.27(2.87%)d8.17(86.54%) |
0.000003284 |
2.041126099 Hartree |
|
|
89 |
RY(9)C11 s(62.83%)p0.10(6.59%)d0.49(30.58%) |
0.000000362 |
2.936217762 Hartree |
|
|
90 |
RY(10)C11 s(15.53%)p0.18(2.80%)d5.26(81.67%) |
0.000000903 |
1.801517941 Hartree |
|
|
91 |
RY(1)H12 s(100.00%) |
0.000455173 |
0.488286450 Hartree |
|
|
92 |
RY(1)H13 s(100.00%) |
0.000577483 |
0.486403384 Hartree |
|
|
93 |
RY(1)H14 s(100.00%) |
0.000627521 |
0.486729440 Hartree |
|
|