1 |
CR(1)C1 s(100.00%) |
1.999996952 |
-10.200567330 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999996778 |
-10.323614550 Hartree |
|
|
3 |
CR(1)O3 s(100.00%) |
1.999998716 |
-19.195635648 Hartree |
|
|
4 |
CR(1)O5 s(100.00%) |
1.999999008 |
-19.138899706 Hartree |
|
|
5 |
LP(1)O3 s(45.61%)p1.19(54.31%)d0.00(0.08%) |
1.978394964 |
-0.539048306 Hartree |
|
|
6 |
LP(2)O3 s(0.00%)p1.00(99.86%)d0.00(0.14%) |
1.823518304 |
-0.331391533 Hartree |
|
|
7 |
LP(1)O5 s(58.34%)p0.71(41.61%)d0.00(0.05%) |
1.975909694 |
-0.548941101 Hartree |
|
|
8 |
LP(2)O5 s(0.00%)p1.00(99.78%)d0.00(0.22%) |
1.845548473 |
-0.258409712 Hartree |
|
|
9 |
BD(1)C1(C2) 1s(26.30%)p2.80(73.63%)d0.00(0.08%) |
1.046718846 |
-0.105871515 Hartree |
|
|
10 |
BD(1)C2(C1) 2s(39.36%)p1.54(60.58%)d0.00(0.06%) |
0.996119922 |
-0.102547367 Hartree |
|
|
11 |
BD(1)C1(H6) 1s(25.20%)p2.96(74.72%)d0.00(0.08%) |
1.250457717 |
-0.131702604 Hartree |
|
|
12 |
BD(1)H6(C1) 6s(100.00%) |
0.740008262 |
0.099752905 Hartree |
|
|
13 |
BD(1)C1(H7) 1s(24.25%)p3.12(75.67%)d0.00(0.08%) |
1.241370955 |
-0.136732843 Hartree |
|
|
14 |
BD(1)H7(C1) 7s(100.00%) |
0.739471190 |
0.084114093 Hartree |
|
|
15 |
BD(1)C1(H8) 1s(24.25%)p3.12(75.67%)d0.00(0.08%) |
1.241370955 |
-0.136732843 Hartree |
|
|
16 |
BD(1)H8(C1) 8s(100.00%) |
0.739471190 |
0.084114093 Hartree |
|
|
17 |
BD(1)C2(O3) 2s(26.56%)p2.76(73.20%)d0.01(0.24%) |
0.692094952 |
-0.027500830 Hartree |
|
|
18 |
BD(1)O3(C2) 3s(33.71%)p1.96(66.14%)d0.00(0.15%) |
1.410795091 |
-0.449693971 Hartree |
|
|
19 |
BD(1)C2(O5) 2s(34.04%)p1.93(65.80%)d0.00(0.16%) |
0.693371913 |
0.087201704 Hartree |
|
|
20 |
BD(1)O5(C2) 5s(41.63%)p1.39(58.01%)d0.01(0.36%) |
1.327656359 |
-0.398949165 Hartree |
|
|
21 |
BD(2)C2(O5) 2s(0.00%)p1.00(99.73%)d0.00(0.27%) |
0.759347462 |
-0.125048905 Hartree |
|
|
22 |
BD(2)O5(C2) 5s(0.00%)p1.00(99.69%)d0.00(0.31%) |
1.443092261 |
-0.245072808 Hartree |
|
|
23 |
BD(1)O3(H4) 3s(20.64%)p3.84(79.15%)d0.01(0.21%) |
1.502705810 |
-0.431186391 Hartree |
|
|
24 |
BD(1)H4(O3) 4s(100.00%) |
0.499491331 |
0.122700272 Hartree |
|
|
25 |
RY(1)C1 s(1.87%)p51.69(96.74%)d0.74(1.39%) |
0.001699175 |
0.711535045 Hartree |
|
|
26 |
RY(2)C1 s(29.53%)p1.59(47.08%)d0.79(23.39%) |
0.000631868 |
1.162776972 Hartree |
|
|
27 |
RY(3)C1 s(0.00%)p1.00(56.79%)d0.76(43.21%) |
0.000355309 |
1.231765991 Hartree |
|
|
28 |
RY(4)C1 s(37.74%)p0.24(9.06%)d1.41(53.21%) |
0.000135897 |
1.818431441 Hartree |
|
|
29 |
RY(5)C1 s(19.57%)p2.08(40.75%)d2.03(39.69%) |
0.000043897 |
1.700887590 Hartree |
|
|
30 |
RY(6)C1 s(0.00%)p1.00(20.43%)d3.89(79.57%) |
0.000035831 |
1.721713163 Hartree |
|
|
31 |
RY(7)C1 s(27.28%)p0.08(2.32%)d2.58(70.40%) |
0.000029020 |
2.531464537 Hartree |
|
|
32 |
RY(8)C1 s(18.06%)p0.08(1.46%)d4.46(80.48%) |
0.000004270 |
2.101827236 Hartree |
|
|
33 |
RY(9)C1 s(65.97%)p0.04(2.80%)d0.47(31.23%) |
0.000000012 |
2.954475297 Hartree |
|
|
34 |
RY(10)C1 s(0.00%)p1.00(22.89%)d3.37(77.11%) |
0.000000000 |
1.547284343 Hartree |
|
|
35 |
RY(1)C2 s(5.74%)p16.33(93.75%)d0.09(0.51%) |
0.021046201 |
0.694384041 Hartree |
|
|
36 |
RY(2)C2 s(7.26%)p7.26(52.68%)d5.52(40.06%) |
0.009723914 |
1.403468675 Hartree |
|
|
37 |
RY(3)C2 s(0.00%)p1.00(0.22%)d99.99(99.78%) |
0.003224441 |
2.115592544 Hartree |
|
|
38 |
RY(4)C2 s(24.91%)p0.70(17.43%)d2.31(57.66%) |
0.002388306 |
2.151407620 Hartree |
|
|
39 |
RY(5)C2 s(0.00%)p1.00(63.98%)d0.56(36.02%) |
0.001449789 |
1.053183281 Hartree |
|
|
40 |
RY(6)C2 s(1.05%)p5.63(5.91%)d88.71(93.04%) |
0.001130817 |
2.270144198 Hartree |
|
|
41 |
RY(7)C2 s(87.59%)p0.09(7.55%)d0.06(4.86%) |
0.000234791 |
3.518640440 Hartree |
|
|
42 |
RY(8)C2 s(64.07%)p0.31(19.86%)d0.25(16.07%) |
0.000074594 |
1.038828950 Hartree |
|
|
43 |
RY(9)C2 s(0.00%)p1.00(36.08%)d1.77(63.92%) |
0.000000000 |
1.452720506 Hartree |
|
|
44 |
RY(10)C2 s(9.43%)p0.34(3.24%)d9.26(87.33%) |
0.000000349 |
2.192786980 Hartree |
|
|
45 |
RY(1)O3 s(61.19%)p0.59(36.05%)d0.05(2.75%) |
0.001491948 |
1.499940493 Hartree |
|
|
46 |
RY(2)O3 s(0.00%)p1.00(90.56%)d0.10(9.44%) |
0.000629445 |
0.991788945 Hartree |
|
|
47 |
RY(3)O3 s(24.12%)p2.18(52.66%)d0.96(23.22%) |
0.000524312 |
1.550041984 Hartree |
|
|
48 |
RY(4)O3 s(19.99%)p3.45(69.03%)d0.55(10.98%) |
0.000048016 |
1.255341768 Hartree |
|
|
49 |
RY(5)O3 s(1.79%)p14.25(25.51%)d40.61(72.70%) |
0.000016344 |
2.082065295 Hartree |
|
|
50 |
RY(6)O3 s(0.00%)p1.00(0.22%)d99.99(99.78%) |
0.000017215 |
1.741332973 Hartree |
|
|
51 |
RY(7)O3 s(40.39%)p0.08(3.14%)d1.40(56.46%) |
0.000004873 |
2.606866748 Hartree |
|
|
52 |
RY(8)O3 s(28.42%)p0.01(0.26%)d2.51(71.32%) |
0.000000100 |
2.813234685 Hartree |
|
|
53 |
RY(9)O3 s(0.00%)p1.00(9.36%)d9.69(90.64%) |
0.000000000 |
1.837138075 Hartree |
|
|
54 |
RY(10)O3 s(24.14%)p0.57(13.74%)d2.57(62.12%) |
0.000000289 |
2.429030867 Hartree |
|
|
55 |
RY(1)H4 s(100.00%) |
0.003454026 |
0.642283448 Hartree |
|
|
56 |
RY(1)O5 s(3.82%)p25.04(95.58%)d0.16(0.60%) |
0.001663024 |
1.199130277 Hartree |
|
|
57 |
RY(2)O5 s(0.00%)p1.00(95.11%)d0.05(4.89%) |
0.000444404 |
1.038344374 Hartree |
|
|
58 |
RY(3)O5 s(11.29%)p5.96(67.29%)d1.90(21.42%) |
0.000099378 |
1.418450270 Hartree |
|
|
59 |
RY(4)O5 s(52.03%)p0.31(16.05%)d0.61(31.92%) |
0.000086295 |
2.570606437 Hartree |
|
|
60 |
RY(5)O5 s(35.78%)p0.23(8.16%)d1.57(56.06%) |
0.000028120 |
2.269210985 Hartree |
|
|
61 |
RY(6)O5 s(0.00%)p1.00(2.59%)d37.68(97.41%) |
0.000009855 |
1.802861150 Hartree |
|
|
62 |
RY(7)O5 s(65.68%)p0.07(4.70%)d0.45(29.62%) |
0.000006022 |
1.886837201 Hartree |
|
|
63 |
RY(8)O5 s(13.22%)p0.26(3.38%)d6.31(83.40%) |
0.000001436 |
2.179410280 Hartree |
|
|
64 |
RY(9)O5 s(0.00%)p1.00(2.61%)d37.34(97.39%) |
0.000000000 |
1.990017365 Hartree |
|
|
65 |
RY(10)O5 s(18.22%)p0.30(5.45%)d4.19(76.34%) |
0.000000005 |
2.882560760 Hartree |
|
|
66 |
RY(1)H6 s(100.00%) |
0.000844175 |
0.638338041 Hartree |
|
|
67 |
RY(1)H7 s(100.00%) |
0.000757568 |
0.637837227 Hartree |
|
|
68 |
RY(1)H8 s(100.00%) |
0.000757568 |
0.637837227 Hartree |
|
|