AOMix-S Revision 2.34 (Copyright: S.I.Gorelsky, 2003-2007)
This software is provided under written license and may be used, copied, transmitted or stored only in accord with that license.
This file was created on Sat Feb 24 20:06:38 2007

Calculations from Gaussian 98/03 Population analysis: MPA

MO# Energy(eV) Symm Composition in terms of most important AOs
(signs indicate the signs of the corresponding LCAO-MO coeffic ients
1 -21392.030a1 + 99.4% 1s(Ru1) - 0.6% 2s(Ru1)
2 -3036.254a1 + 99.0% 2s(Ru1) + 0.5% 3s(Ru1) + 0.5% 1s(Ru1)
3 -2810.016a1 + 99.1% 7pz(Ru1) + 0.9% 8pz(Ru1)
4 -2809.997b1 + 99.1% 7px(Ru1) + 0.9% 8px(Ru1)
5 -2809.902b2 + 99.1% 7py(Ru1) + 0.9% 8py(Ru1)
6 -2761.141a1 + 50.0% 1s(Cl3) + 50.0% 1s(Cl2)
7 -2761.141b1 + 50.0% 1s(Cl2) - 50.0% 1s(Cl3)
8 -539.575a1 + 99.6% 3s(Ru1)
9 -450.107a1 + 97.1% 8pz(Ru1) - 2.2% 9pz(Ru1) - 0.8% 7pz(Ru1)
10 -450.076b1 + 97.1% 8px(Ru1) - 2.2% 9px(Ru1) - 0.8% 7px(Ru1)
11 -449.807b2 + 97.1% 8py(Ru1) - 2.2% 9py(Ru1) - 0.8% 7py(Ru1)
12 -390.628b2 + 29.7% 2s(N4) - 29.7% 2s(N5) - 19.8% 1s(N5) + 19.8% 1s(N4) + 0.8% 3s(N4) - 0.8% 3s(N5)
13 -390.627a1 + 29.7% 2s(N4) + 29.7% 2s(N5) + 19.8% 1s(N5) + 19.8% 1s(N4) + 0.8% 3s(N5) + 0.8% 3s(N4)
14 -390.378b2 + 29.7% 2s(N12) - 29.7% 2s(N13) - 19.8% 1s(N13) + 19.8% 1s(N12) - 0.8% 3s(N13) + 0.8% 3s(N12)
15 -390.378a1 + 29.7% 2s(N12) + 29.7% 2s(N13) + 19.8% 1s(N13) + 19.8% 1s(N12) + 0.8% 3s(N13) + 0.8% 3s(N12)
16 -284.976a1 + 76.9% 12d0(Ru1) - 22.6% 12d+2(Ru1)
17 -284.973b1 + 99.5% 12d+1(Ru1)
18 -284.814b2 + 99.4% 12d-1(Ru1) - 0.6% 13d-1(Ru1)
19 -284.784a2 + 99.5% 12d-2(Ru1)
20 -284.739a1 + 76.9% 12d+2(Ru1) + 22.6% 12d0(Ru1)
21 -278.262a1 + 28.7% 2s(C16) + 28.7% 2s(C17) + 20.7% 1s(C17) + 20.7% 1s(C16) + 0.9% 3s(C17) + 0.9% 3s(C16)
22 -278.252b2 + 28.7% 2s(C16) - 28.7% 2s(C17) - 20.8% 1s(C17) + 20.8% 1s(C16) - 0.9% 3s(C17) + 0.9% 3s(C16)
23 -277.299a1 + 21.8% 2s(C21) + 21.8% 2s(C20) + 15.8% 1s(C21) + 15.8% 1s(C20) + 6.9% 2s(C18) + 6.9% 2s(C19)
24 -277.292b2 + 15.0% 2s(C18) - 15.0% 2s(C19) - 13.7% 2s(C21) + 13.7% 2s(C20) + 10.9% 1s(C18) - 10.9% 1s(C19)
25 -277.277a1 + 21.8% 2s(C18) + 21.8% 2s(C19) + 15.8% 1s(C19) + 15.8% 1s(C18) - 6.9% 2s(C21) - 6.9% 2s(C20)
26 -277.273b2 - 15.0% 2s(C21) + 15.0% 2s(C20) - 13.7% 2s(C18) + 13.7% 2s(C19) + 10.9% 1s(C20) - 10.9% 1s(C21)
27 -255.231a1 + 39.0% 3s(Cl2) + 39.0% 3s(Cl3) - 9.9% 2s(Cl3) - 9.9% 2s(Cl2) + 1.0% 4s(Cl2) + 1.0% 4s(Cl3)
28 -255.231b1 + 39.0% 3s(Cl2) - 39.0% 3s(Cl3) + 9.9% 2s(Cl3) - 9.9% 2s(Cl2) + 1.0% 4s(Cl2) - 1.0% 4s(Cl3)
29 -194.292a1 - 46.4% 6px(Cl3) + 46.4% 6px(Cl2) + 1.9% 6pz(Cl2) + 1.9% 6pz(Cl3) + 1.7% 7px(Cl2) - 1.7% 7px(Cl3)
30 -194.292b1 + 46.4% 6px(Cl3) + 46.4% 6px(Cl2) + 1.9% 6pz(Cl2) - 1.9% 6pz(Cl3) + 1.7% 7px(Cl3) + 1.7% 7px(Cl2)
31 -194.167a1 + 46.5% 6pz(Cl2) + 46.5% 6pz(Cl3) + 1.9% 6px(Cl3) - 1.9% 6px(Cl2) + 1.7% 7pz(Cl3) + 1.7% 7pz(Cl2)
32 -194.167b1 + 46.5% 6pz(Cl2) - 46.5% 6pz(Cl3) - 1.9% 6px(Cl3) - 1.9% 6px(Cl2) + 1.7% 7pz(Cl2) - 1.7% 7pz(Cl3)
33 -194.155a2 - 48.3% 6py(Cl3) + 48.3% 6py(Cl2) + 1.7% 7py(Cl2) - 1.7% 7py(Cl3)
34 -194.155b2 + 48.3% 6py(Cl3) + 48.3% 6py(Cl2) + 1.7% 7py(Cl3) + 1.7% 7py(Cl2)
35 -75.354a1 + 99.9% 4s(Ru1)
36 -48.310a1 + 83.7% 9pz(Ru1) + 14.4% 10pz(Ru1) + 1.5% 8pz(Ru1)
37 -48.166b1 + 84.1% 9px(Ru1) + 14.2% 10px(Ru1) + 1.5% 8px(Ru1)
38 -47.743b2 + 83.9% 9py(Ru1) + 14.3% 10py(Ru1) + 1.5% 8py(Ru1)
39 -26.040a1 + 12.4% 4s(N13) + 12.4% 4s(N12) + 9.7% 4s(C16) + 9.7% 4s(C17) + 8.0% 3s(C16) + 8.0% 3s(C17)
40 -24.757a1 + 17.8% 4s(N4) + 17.8% 4s(N5) + 12.4% 3s(N5) + 12.4% 3s(N4) + 4.0% 5s(N4) + 4.0% 5s(N5)
41 -24.669b2 - 17.8% 4s(N5) + 17.8% 4s(N4) + 12.5% 3s(N4) - 12.5% 3s(N5) - 4.5% 5s(N5) + 4.5% 5s(N4)
42 -24.508b2 - 16.0% 4s(N13) + 16.0% 4s(N12) + 10.6% 3s(N12) - 10.6% 3s(N13) + 4.3% 8py(C17) + 4.3% 8py(C16)
43 -22.997a1 + 10.8% 4s(C20) + 10.8% 4s(C21) + 8.9% 3s(C20) + 8.9% 3s(C21) + 6.3% 4s(C19) + 6.3% 4s(C18)
44 -20.528b2 + 11.8% 4s(C18) - 11.8% 4s(C19) - 10.8% 3s(C19) + 10.8% 3s(C18) + 3.9% 4s(C20) - 3.9% 4s(C21)
45 -19.869a1 + 26.5% 4s(Cl2) + 26.5% 4s(Cl3) + 20.6% 5s(Cl3) + 20.6% 5s(Cl2) - 2.4% 5s(Ru1) + 1.9% 6s(Ru1)
46 -19.751b1 + 26.9% 4s(Cl2) - 26.9% 4s(Cl3) - 21.2% 5s(Cl3) + 21.2% 5s(Cl2) + 2.4% 11px(Ru1) - -0.7% 3s(Cl2)
47 -19.443a1 + 5.8% 4s(C16) + 5.8% 4s(C17) - 5.4% 4s(C21) - 5.4% 4s(C20) + 5.4% 3s(C17) + 5.4% 3s(C16)
48 -17.425a1 + 4.5% 3s(C18) + 4.5% 3s(C19) + 4.3% 4s(C18) + 4.3% 4s(C19) - 4.0% 7py(C17) + 4.0% 7py(C16)
49 -16.302b2 - 5.3% 6pz(C19) + 5.3% 6pz(C18) + 4.9% 7pz(C18) - 4.9% 7pz(C19) + 4.1% 3s(C21) - 4.1% 3s(C20)
50 -14.881a1 - 4.2% 7py(C19) + 4.2% 7py(C18) + 4.0% 6py(C18) - 4.0% 6py(C19) + 3.5% 2s(H23) + 3.5% 2s(H22)
51 -14.222b2 + 5.2% 6py(N13) + 5.2% 6py(N12) + 5.1% 7py(N13) + 5.1% 7py(N12) - 3.6% 2s(H15) + 3.6% 2s(H14)
52 -14.217b1 + 12.3% 7px(N4) + 12.3% 7px(N5) + 12.1% 6px(N5) + 12.1% 6px(N4) + 5.3% 8px(N5) + 5.3% 8px(N4)
53 -14.198a1 - 6.3% 7py(N5) + 6.3% 7py(N4) + 6.2% 2s(H7) + 6.2% 2s(H6) + 6.1% 6py(N4) - 6.1% 6py(N5)
54 -14.135a2 + 12.6% 7px(N4) - 12.6% 7px(N5) - 12.4% 6px(N5) + 12.4% 6px(N4) - 5.4% 8px(N5) + 5.4% 8px(N4)
55 -13.833b2 - 5.7% 2s(H6) + 5.7% 2s(H7) + 5.5% 7pz(N4) - 5.5% 7pz(N5) + 5.4% 6pz(N4) - 5.4% 6pz(N5)
56 -13.630a1 + 7.5% 6pz(C20) + 7.5% 6pz(C21) + 6.5% 7pz(C21) + 6.5% 7pz(C20) - 5.5% 6pz(C18) - 5.5% 6pz(C19)
57 -12.306b2 + 11.5% 6py(C18) + 11.5% 6py(C19) + 9.6% 7py(C19) + 9.6% 7py(C18) + 8.8% 2s(H22) - 8.8% 2s(H23)
58 -12.276a1 + 6.9% 6py(C16) - 6.9% 6py(C17) + 4.6% 7py(C16) - 4.6% 7py(C17) - 4.0% 6pz(N12) - 4.0% 6pz(N13)
59 -11.660b2 + 16.8% 13d-1(Ru1) + 3.8% 6pz(C21) - 3.8% 6pz(C20) - 3.6% 2s(H25) + 3.6% 2s(H24) + 3.3% 7py(N13)
60 -11.566b1 + 11.0% 7px(C17) + 11.0% 7px(C16) + 8.0% 6px(C16) + 8.0% 6px(C17) + 6.0% 7px(N12) + 6.0% 7px(N13)
61 -11.052a1 - 5.4% 5s(Ru1) + 5.3% 6py(C21) - 5.3% 6py(C20) - 3.7% 13d+2(Ru1) + 3.5% 7py(C21) - 3.5% 7py(C20)
62 -10.488b2 + 11.6% 13d-1(Ru1) + 5.1% 6pz(C20) - 5.1% 6pz(C21) - 4.2% 6pz(C18) + 4.2% 6pz(C19) + 4.0% 2s(H25)
63 -10.010a1 - 4.6% 6py(C21) + 4.6% 6py(C20) - 3.6% 7pz(N5) - 3.6% 7pz(N4) - 3.4% 6pz(N5) - 3.4% 6pz(N4)
64 -9.354a2 - 10.5% 7px(N13) + 10.5% 7px(N12) + 9.2% 6px(N12) - 9.2% 6px(N13) + 8.9% 13d-2(Ru1) + 6.3% 8px(N12)
65 -9.318b2 + 4.2% 7py(N5) + 4.2% 7py(N4) + 4.1% 6py(N5) + 4.1% 6py(N4) + 4.0% 7pz(N13) - 4.0% 7pz(N12)
66 -9.268a1 + 5.9% 13d0(Ru1) - 3.3% 8px(Cl3) + 3.3% 8px(Cl2) + 2.8% 6py(C16) - 2.8% 6py(C17) - 2.3% 13d+2(Ru1)
67 -9.189b1 + 10.9% 7px(C21) + 10.9% 7px(C20) + 8.5% 6px(C21) + 8.5% 6px(C20) + 7.0% 13d+1(Ru1) + 5.0% 8px(C21)
68 -8.812a1 + 14.4% 13d+2(Ru1) - 13.3% 8px(Cl2) + 13.3% 8px(Cl3) + 7.6% 9px(Cl3) - 7.6% 9px(Cl2) - 7.1% 5s(Ru1)
69 -7.788b1 + 17.6% 13d+1(Ru1) - 16.2% 8px(Cl2) - 16.2% 8px(Cl3) - 9.7% 9px(Cl2) - 9.7% 9px(Cl3) - 5.5% 7px(Cl2)
70 -7.662a2 + 22.4% 13d-2(Ru1) + 11.2% 8py(Cl2) - 11.2% 8py(Cl3) - 6.7% 9py(Cl3) + 6.7% 9py(Cl2) + 4.5% 14d-2(Ru1)
71 -7.243b1 + 15.5% 8pz(Cl2) - 15.5% 8pz(Cl3) - 9.6% 9pz(Cl3) + 9.6% 9pz(Cl2) + 5.3% 7pz(Cl2) - 5.3% 7pz(Cl3)
72 -7.076a1 + 19.8% 8pz(Cl2) + 19.8% 8pz(Cl3) + 12.8% 9pz(Cl3) + 12.8% 9pz(Cl2) + 7.0% 7pz(Cl3) + 7.0% 7pz(Cl2)
73 -6.990b2 + 22.6% 8py(Cl3) + 22.6% 8py(Cl2) + 14.9% 9py(Cl3) + 14.9% 9py(Cl2) + 8.1% 7py(Cl3) + 8.1% 7py(Cl2)
74 -6.580a2 - 7.5% 7px(C19) + 7.5% 7px(C18) + 6.9% 8py(Cl2) - 6.9% 8py(Cl3) + 6.4% 6px(C18) - 6.4% 6px(C19)
75 -6.108a1 + 60.7% 13d0(Ru1) + 21.5% 13d+2(Ru1) + 2.0% 14d0(Ru1) - 1.3% 8pz(Cl2) - 1.3% 8pz(Cl3) + 1.0% 14d+2(Ru1)
76 -5.632b1 + 34.4% 13d+1(Ru1) - 5.4% 8pz(Cl2) + 5.4% 8pz(Cl3) + 4.0% 9pz(Cl3) - 4.0% 9pz(Cl2) + 3.2% 7px(C16)
77 -5.240a2 HOMO + 61.6% 13d-2(Ru1) - 5.0% 8py(Cl2) + 5.0% 8py(Cl3) - 4.0% 9py(Cl2) + 4.0% 9py(Cl3) - 2.1% 7py(Cl2)
78 -3.013b1 LUMO + 29.3% 13d+1(Ru1) + 6.6% 6px(N13) + 6.6% 6px(N12) + 5.5% 7px(N13) + 5.5% 7px(N12) + 3.5% 8px(N12)
79 -1.099a1 + 46.6% 13d+2(Ru1) - 12.5% 13d0(Ru1) - 4.4% 8px(Cl3) + 4.4% 8px(Cl2) - 4.0% 9px(Cl3) + 4.0% 9px(Cl2)
80 -0.154b1 + 8.9% 8px(C19) + 8.9% 8px(C18) + 8.8% 6px(C19) + 8.8% 6px(C18) + 7.7% 7px(C19) + 7.7% 7px(C18)
81 -0.145a1 + 71.5% 6s(Ru1) - -21.6% 5s(N5) - -21.6% 5s(N4) + 13.9% 3s(H7) + 13.9% 3s(H6) + 10.4% 3s(H9)
82 0.007b2 + 56.0% 13d-1(Ru1) + 6.0% 3s(H6) - 6.0% 3s(H7) - -4.7% 5s(N4) + -4.7% 5s(N5) - 3.8% 3s(H9)
83 0.253a2 - 9.4% 6px(C21) + 9.4% 6px(C20) + 8.2% 7px(C20) - 8.2% 7px(C21) - 8.0% 8px(C21) + 8.0% 8px(C20)
84 0.514b2 - 28.1% 3s(H14) + 28.1% 3s(H15) + 27.6% 3s(H7) - 27.6% 3s(H6) + -13.6% 8py(C18) + -13.6% 8py(C19)
85 1.079a1 + 35.1% 3s(H22) + 35.1% 3s(H23) + 20.3% 3s(H15) + 20.3% 3s(H14) + -18.0% 8py(C19) - -18.0% 8py(C18)
86 1.453a1 + 42.8% 3s(H25) + 42.8% 3s(H24) - 14.0% 3s(H14) - 14.0% 3s(H15) - -12.8% 5s(C20) - -12.8% 5s(C21)
87 1.555b2 + -64.9% 8py(C19) + -64.9% 8py(C18) + 56.3% 3s(H23) - 56.3% 3s(H22) - 53.0% 5s(C18) + 53.0% 5s(C19)
88 2.137b1 - 27.7% 3s(H9) + 27.7% 3s(H8) + 27.7% 3s(H11) - 27.7% 3s(H10) - -15.2% 8px(N4) - -15.2% 8px(N5)
89 2.217a1 - 32.1% 3s(H6) - 32.1% 3s(H7) + 31.7% 6s(Ru1) - -14.3% 5s(C16) - -14.3% 5s(C17) + 14.0% 3s(H23)
90 2.334b2 - 30.9% 3s(H24) + 30.9% 3s(H25) + 22.6% 3s(H23) - 22.6% 3s(H22) + 11.1% 3s(H11) + 11.1% 3s(H9)
91 2.803a1 + 36.6% 6s(Ru1) + -27.0% 8py(C18) - -27.0% 8py(C19) - 26.8% 3s(H23) - 26.8% 3s(H22) + 25.4% 3s(H24)
92 2.804b2 + 66.7% 3s(H25) - 66.7% 3s(H24) + -49.5% 8pz(C21) - -49.5% 8pz(C20) + 33.8% 5s(C21) - 33.8% 5s(C20)
93 3.164a2 + 26.9% 3s(H8) - 26.9% 3s(H10) - 26.9% 3s(H11) + 26.9% 3s(H9) + -14.4% 8px(N5) - -14.4% 8px(N4)
94 3.214a1 + 17.9% 3s(H23) + 17.9% 3s(H22) + 16.4% 5s(C16) + 16.4% 5s(C17) - -11.9% 5s(C18) - -11.9% 5s(C19)
95 3.859b2 + -42.8% 8py(C19) + -42.8% 8py(C18) + 34.0% 3s(H23) - 34.0% 3s(H22) - 31.5% 3s(H25) + 31.5% 3s(H24)
96 3.896a2 - 14.0% 8px(C19) + 14.0% 8px(C18) + 10.6% 6px(C17) - 10.6% 6px(C16) - 7.4% 7px(C16) + 7.4% 7px(C17)
97 4.458a1 + 65.8% 5s(C18) + 65.8% 5s(C19) + -40.2% 8pz(C16) + -40.2% 8pz(C17) - 40.1% 6s(Ru1) + 23.0% 5s(C20)
98 5.117b2 + 140.0% 5s(C18) - 140.0% 5s(C19) - -57.8% 5s(C20) + -57.8% 5s(C21) - -41.6% 5s(N12) + -41.6% 5s(N13)
99 5.197b1 + 59.8% 11px(Ru1) + 8.3% 8px(C16) + 8.3% 8px(C17) + 8.0% 8px(C19) + 8.0% 8px(C18) - -7.3% 8px(N13)
100 5.447b2 + 125.3% 5s(C18) - 125.3% 5s(C19) - -63.7% 5s(C16) + -63.7% 5s(C17) + -27.5% 8pz(C16) - -27.5% 8pz(C17)
101 5.514a1 + 65.4% 14d0(Ru1) - 27.9% 5s(C20) - 27.9% 5s(C21) + -16.9% 5s(C19) + -16.9% 5s(C18) - -13.3% 11pz(Ru1)
102 5.586a1 - 25.5% 5s(C17) - 25.5% 5s(C16) - 21.8% 8pz(C20) - 21.8% 8pz(C21) - 19.5% 14d0(Ru1) + -15.8% 8pz(C17)
103 5.824b1 + 44.6% 11px(Ru1) - 16.2% 8px(C21) - 16.2% 8px(C20) - 12.9% 8px(C18) - 12.9% 8px(C19) - -5.0% 5s(Cl2)
104 5.841a1 - 62.6% 5s(C16) - 62.6% 5s(C17) + -40.7% 6s(Ru1) + 39.4% 5s(C20) + 39.4% 5s(C21) + -30.6% 8pz(C19)
105 6.546a2 + 60.4% 14d-2(Ru1) - 10.9% 8px(C17) + 10.9% 8px(C16) - -7.1% 8px(N12) + -7.1% 8px(N13) + 5.0% 8px(C18)
106 6.585b2 - 98.0% 11py(Ru1) + 66.9% 5s(C18) - 66.9% 5s(C19) - -24.1% 8pz(C17) + -24.1% 8pz(C16) + -19.7% 5s(C21)
107 6.834a1 + 28.1% 11pz(Ru1) + 20.6% 14d+2(Ru1) + 13.9% 8pz(C19) + 13.9% 8pz(C18) - -13.7% 8py(C16) + -13.7% 8py(C17)
108 6.863a2 + 40.3% 14d-2(Ru1) + 23.9% 8px(C19) - 23.9% 8px(C18) - 6.9% 8px(C20) + 6.9% 8px(C21) - -3.7% 8px(C17)
109 7.088a1 - 31.5% 5s(Ru1) + 29.2% 11pz(Ru1) - -23.3% 6s(Ru1) + 21.7% 8pz(C16) + 21.7% 8pz(C17) + -17.7% 8py(C19)
110 7.284b2 + 84.1% 14d-1(Ru1) + 33.7% 11py(Ru1) - 28.9% 5s(C19) + 28.9% 5s(C18) + -22.9% 8pz(C16) - -22.9% 8pz(C17)
111 7.292b1 + 30.4% 14d+1(Ru1) + 18.7% 8px(C21) + 18.7% 8px(C20) - 8.3% 8px(C17) - 8.3% 8px(C16) + 4.3% 11px(Ru1)
112 7.559b2 - 32.5% 14d-1(Ru1) + -23.3% 8py(C19) + -23.3% 8py(C18) - 20.4% 8py(C16) - 20.4% 8py(C17) - 18.2% 8py(C21)
113 8.029a1 + 32.3% 14d+2(Ru1) - 27.1% 8pz(C19) - 27.1% 8pz(C18) - 14.1% 5s(Ru1) - -13.5% 8pz(C16) - -13.5% 8pz(C17)
114 8.147a1 + 85.2% 11pz(Ru1) + 14.5% 14d+2(Ru1) + -13.9% 8pz(N12) + -13.9% 8pz(N13) + 12.4% 5s(Ru1) - 8.2% 6s(Ru1)
115 8.424a1 - 31.5% 11pz(Ru1) + -13.4% 6s(Ru1) - 9.9% 5s(C19) - 9.9% 5s(C18) - 9.7% 5s(C17) - 9.7% 5s(C16)
116 8.557b1 + 35.9% 14d+1(Ru1) - 17.6% 8px(N5) - 17.6% 8px(N4) + -7.0% 11px(Ru1) + 5.1% 8px(C17) + 5.1% 8px(C16)
117 8.848b1 - 14.8% 8px(C16) - 14.8% 8px(C17) + 13.9% 8px(C19) + 13.9% 8px(C18) + 9.6% 8px(N5) + 9.6% 8px(N4)
118 8.865b2 + 129.7% 5s(C20) - 129.7% 5s(C21) + -72.8% 5s(C19) - -72.8% 5s(C18) + 42.1% 8pz(C17) - 42.1% 8pz(C16)
119 8.923a1 + 32.2% 5s(C19) + 32.2% 5s(C18) - 24.2% 5s(C21) - 24.2% 5s(C20) - -20.0% 8py(C18) + -20.0% 8py(C19)
120 8.925a2 + 17.4% 8px(C17) - 17.4% 8px(C16) - 13.0% 8px(C21) + 13.0% 8px(C20) - 7.3% 8px(N5) + 7.3% 8px(N4)
121 9.313a1 + -12.0% 8py(N12) - -12.0% 8py(N13) + 11.9% 8pz(C17) + 11.9% 8pz(C16) - 11.7% 11pz(Ru1) + 10.3% 8py(C17)
122 9.835b2 + 60.5% 5s(C16) - 60.5% 5s(C17) + -32.8% 5s(C20) - -32.8% 5s(C21) - -32.5% 8py(C16) - -32.5% 8py(C17)
123 10.058b2 - 65.4% 5s(C20) + 65.4% 5s(C21) - -36.1% 5s(C19) + -36.1% 5s(C18) + -27.8% 8py(C21) + -27.8% 8py(C20)
124 10.104a1 + 33.7% 5s(C19) + 33.7% 5s(C18) + 21.9% 8py(C18) - 21.9% 8py(C19) - -19.9% 3s(H23) - -19.9% 3s(H22)
125 10.228a2 - 13.5% 8px(C21) + 13.5% 8px(C20) + 10.3% 14d-2(Ru1) + 8.1% 8px(C19) - 8.1% 8px(C18) - 7.7% 8px(N4)
126 10.333b1 + 30.0% 14d+1(Ru1) - -14.1% 11px(Ru1) + 11.8% 8px(N5) + 11.8% 8px(N4) + 8.8% 8px(C17) + 8.8% 8px(C16)
127 10.465b2 + 15.4% 8py(N4) + 15.4% 8py(N5) + 14.2% 2s(H7) - 14.2% 2s(H6) + 4.9% 14d-1(Ru1) - 3.7% 3s(H7)
128 10.563a1 - 10.7% 8py(C19) + 10.7% 8py(C18) + -9.5% 5s(Ru1) + 9.1% 8py(C16) - 9.1% 8py(C17) - 8.3% 9pz(Cl2)
129 10.827b2 + 24.0% 8py(C18) + 24.0% 8py(C19) + 20.2% 8py(C20) + 20.2% 8py(C21) - -14.0% 8py(C17) - -14.0% 8py(C16)
130 11.497b1 + 14.6% 8px(N13) + 14.6% 8px(N12) - 12.7% 9px(Cl3) - 12.7% 9px(Cl2) + 11.9% 11px(Ru1) + 4.8% 8px(Cl2)
131 11.539a1 + 43.5% 8py(C19) - 43.5% 8py(C18) + 30.4% 8pz(C20) + 30.4% 8pz(C21) + -25.5% 8pz(C16) + -25.5% 8pz(C17)
132 11.784b2 - 17.5% 8pz(C20) + 17.5% 8pz(C21) - 13.2% 8py(C17) - 13.2% 8py(C16) + -9.3% 3s(H25) - -9.3% 3s(H24)
133 11.899a1 - 24.0% 8py(C19) + 24.0% 8py(C18) - -7.8% 3s(H22) - -7.8% 3s(H23) + -6.9% 11pz(Ru1) + 5.9% 5s(C17)
134 12.042a2 + 15.1% 8px(C16) - 15.1% 8px(C17) + 13.4% 9py(Cl2) - 13.4% 9py(Cl3) + 4.0% 2s(H11) - 4.0% 2s(H8)
135 12.060b2 + -17.3% 11py(Ru1) + 12.3% 8pz(C20) - 12.3% 8pz(C21) - 8.4% 8pz(N5) + 8.4% 8pz(N4) - 7.6% 9py(Cl3)
136 12.091b1 - 18.5% 9pz(Cl3) + 18.5% 9pz(Cl2) - 7.0% 9px(Cl3) - 7.0% 9px(Cl2) + 4.5% 8pz(Cl3) - 4.5% 8pz(Cl2)
137 12.165a1 + 17.5% 8pz(C20) + 17.5% 8pz(C21) + 14.5% 6s(Ru1) + -13.3% 8py(C18) - -13.3% 8py(C19) + 11.1% 8py(C21)
138 12.463b2 + 33.3% 8py(C18) + 33.3% 8py(C19) + 21.6% 8pz(C17) - 21.6% 8pz(C16) - -18.8% 3s(H22) + -18.8% 3s(H23)
139 12.851a2 - 26.9% 9py(Cl2) + 26.9% 9py(Cl3) - 14.5% 8px(C17) + 14.5% 8px(C16) - 6.0% 8py(Cl3) + 6.0% 8py(Cl2)
140 13.070b2 + 45.9% 8pz(C20) - 45.9% 8pz(C21) - 29.0% 8py(C17) - 29.0% 8py(C16) - -14.7% 3s(H25) + -14.7% 3s(H24)
141 13.385b2 + 48.2% 8py(C20) + 48.2% 8py(C21) - 26.8% 8py(C19) - 26.8% 8py(C18) + -18.5% 5s(C21) - -18.5% 5s(C20)
142 13.430a1 - 12.7% 8pz(C19) - 12.7% 8pz(C18) + 11.7% 14d+2(Ru1) + 11.3% 8pz(N5) + 11.3% 8pz(N4) - 5.0% 8py(N4)
143 13.549b1 + 24.0% 8px(N5) + 24.0% 8px(N4) - -20.0% 14d+1(Ru1) - 13.4% 8px(N12) - 13.4% 8px(N13) + 7.9% 9pz(Cl2)
144 13.560b2 + 29.4% 8py(C16) + 29.4% 8py(C17) + 17.0% 8pz(C21) - 17.0% 8pz(C20) - 10.9% 8pz(C18) + 10.9% 8pz(C19)
145 13.750a1 + -30.7% 6s(Ru1) + 18.7% 14d0(Ru1) - 15.6% 11pz(Ru1) - 12.5% 14d+2(Ru1) - 7.1% 3s(H15) - 7.1% 3s(H14)
146 13.968a1 - 43.9% 5s(C17) - 43.9% 5s(C16) + -40.1% 14d0(Ru1) + 26.3% 8py(N4) - 26.3% 8py(N5) + -20.8% 5s(C18)
147 14.052b2 + 19.2% 5s(N4) - 19.2% 5s(N5) + 15.0% 14d-1(Ru1) + 13.6% 8py(N4) + 13.6% 8py(N5) + -7.9% 3s(H7)
148 14.275a1 + -42.5% 5s(C20) + -42.5% 5s(C21) + 25.5% 8pz(C19) + 25.5% 8pz(C18) - 22.9% 8py(C19) + 22.9% 8py(C18)
149 14.482a2 - 41.0% 8px(N5) + 41.0% 8px(N4) - -6.6% 14d-2(Ru1) + 6.1% 6px(N5) - 6.1% 6px(N4) + -4.8% 3s(H10)
150 14.580a1 - 17.9% 8py(N4) + 17.9% 8py(N5) - 17.1% 5s(N5) - 17.1% 5s(N4) + 16.6% 5s(C18) + 16.6% 5s(C19)
151 15.105a1 - 23.7% 8py(C17) + 23.7% 8py(C16) - -13.8% 5s(C18) - -13.8% 5s(C19) - 12.5% 5s(N5) - 12.5% 5s(N4)
152 15.266b1 - 22.9% 8px(N12) - 22.9% 8px(N13) + 11.3% 11px(Ru1) + 9.2% 9pz(Cl3) - 9.2% 9pz(Cl2) - 2.6% 8px(N5)
153 15.713a1 - 39.5% 8py(N12) + 39.5% 8py(N13) - 26.2% 8py(C16) + 26.2% 8py(C17) + -13.8% 3s(H15) + -13.8% 3s(H14)
154 15.767b2 + 30.9% 8pz(C16) - 30.9% 8pz(C17) - -15.2% 5s(C19) + -15.2% 5s(C18) - 14.5% 8py(C17) - 14.5% 8py(C16)
155 16.610b2 - 106.4% 8py(C17) - 106.4% 8py(C16) - -90.6% 5s(C19) + -90.6% 5s(C18) - 34.2% 8pz(C17) + 34.2% 8pz(C16)
156 16.702a1 + -62.3% 5s(C19) + -62.3% 5s(C18) + 50.1% 8pz(C17) + 50.1% 8pz(C16) + -30.9% 8py(C19) - -30.9% 8py(C18)
157 17.007b2 +-113.3% 5s(C18) --113.3% 5s(C19) - 94.5% 5s(C16) + 94.5% 5s(C17) + 55.7% 8pz(C16) - 55.7% 8pz(C17)
158 17.780a2 + 52.5% 8px(N12) - 52.5% 8px(N13) - -19.2% 14d-2(Ru1) - 9.9% 8px(N5) + 9.9% 8px(N4) + -4.2% 8px(C17)
159 17.958b2 - -44.5% 5s(C19) + -44.5% 5s(C18) - 37.7% 8py(C16) - 37.7% 8py(C17) - 25.6% 8py(C19) - 25.6% 8py(C18)
160 18.365b2 - 41.2% 8pz(C17) + 41.2% 8pz(C16) + -19.5% 8pz(C18) - -19.5% 8pz(C19) + -16.5% 5s(C18) - -16.5% 5s(C19)
161 18.397a1 + 112.3% 8pz(C17) + 112.3% 8pz(C16) + -30.9% 11pz(Ru1) - -28.7% 5s(C17) - -28.7% 5s(C16) + -24.0% 5s(C19)
162 19.169b1 - 24.8% 10px(Ru1) + 23.5% 10d+2(Cl3) - 23.5% 10d+2(Cl2) + 5.9% 10d0(Cl2) - 5.9% 10d0(Cl3) + 3.4% 11px(Ru1)
163 19.687b2 + 46.1% 8py(C18) + 46.1% 8py(C19) - -19.3% 5s(C21) + -19.3% 5s(C20) - 17.3% 5s(C17) + 17.3% 5s(C16)
164 19.999b2 --224.2% 8py(C16) --224.2% 8py(C17) + 167.0% 5s(N12) - 167.0% 5s(N13) + 127.5% 5s(C16) - 127.5% 5s(C17)
165 20.005a1 - 50.1% 8py(C18) + 50.1% 8py(C19) - -29.8% 5s(C17) - -29.8% 5s(C16) + 16.3% 5s(C19) + 16.3% 5s(C18)
166 20.085b2 - 30.5% 8pz(C21) + 30.5% 8pz(C20) + -11.5% 3s(H24) - -11.5% 3s(H25) + 10.4% 8py(C16) + 10.4% 8py(C17)
167 20.474a1 + 113.4% 5s(N12) + 113.4% 5s(N13) - -68.3% 5s(C17) - -68.3% 5s(C16) + -29.9% 8py(C18) - -29.9% 8py(C19)
168 21.609a1 + 30.6% 8py(N13) - 30.6% 8py(N12) + 12.0% 5s(N5) + 12.0% 5s(N4) + -10.4% 5s(Ru1) + 9.6% 8pz(N13)
169 22.157b2 - -49.0% 11py(Ru1) - 36.1% 8py(N13) - 36.1% 8py(N12) - -17.9% 8pz(C16) + -17.9% 8pz(C17) - 16.5% 5s(N13)
170 22.599a1 - -64.2% 11pz(Ru1) - 40.0% 8pz(N12) - 40.0% 8pz(N13) + 24.5% 5s(C18) + 24.5% 5s(C19) + 23.3% 5s(N5)
171 23.286b1 - 33.9% 10d0(Cl3) + 33.9% 10d0(Cl2) - 12.4% 10d+2(Cl3) + 12.4% 10d+2(Cl2) - 3.0% 10d+1(Cl2) - 3.0% 10d+1(Cl3)
172 23.697b2 + 54.7% 8py(C19) + 54.7% 8py(C18) + 53.4% 8pz(C20) - 53.4% 8pz(C21) - -40.6% 5s(C21) + -40.6% 5s(C20)
173 23.934a2 + 36.9% 10d-1(Cl2) - 36.9% 10d-1(Cl3) - 8.7% 10d-2(Cl3) - 8.7% 10d-2(Cl2) - 2.6% 8px(N4) + 2.6% 8px(N5)
174 25.428a1 - 20.7% 10d0(Cl3) - 20.7% 10d0(Cl2) + 12.4% 14d0(Ru1) - 9.3% 10d+2(Cl3) - 9.3% 10d+2(Cl2) - 7.6% 10d+1(Cl3)
175 26.275b2 - -70.7% 14d-1(Ru1) + 52.8% 5s(N4) - 52.8% 5s(N5) + 22.0% 8pz(N13) - 22.0% 8pz(N12) + 8.1% 8pz(N5)
176 26.291a2 + 34.4% 10d-2(Cl3) + 34.4% 10d-2(Cl2) + 8.0% 10d-1(Cl2) - 8.0% 10d-1(Cl3) + 7.0% 14d-2(Ru1) + 2.5% 9py(Cl3)
177 26.584b1 + 36.4% 10d+1(Cl3) + 36.4% 10d+1(Cl2) + 7.7% 14d+1(Ru1) + 3.6% 10d0(Cl2) - 3.6% 10d0(Cl3) - 1.8% 9pz(Cl2)
178 27.109a1 - 27.2% 10d+2(Cl3) - 27.2% 10d+2(Cl2) - 9.6% 5s(Ru1) + 7.3% 10pz(Ru1) + 6.6% 10d0(Cl2) + 6.6% 10d0(Cl3)
179 27.720b2 - 31.6% 10d-1(Cl3) - 31.6% 10d-1(Cl2) + 6.3% 14d-1(Ru1) + 4.4% 5s(C16) - 4.4% 5s(C17) + 3.9% 5s(N12)
180 28.075b1 + 33.9% 5s(Cl3) - 33.9% 5s(Cl2) + -27.7% 11px(Ru1) - 16.3% 4s(Cl3) + 16.3% 4s(Cl2) - 15.2% 10px(Ru1)
181 29.024a1 - 20.0% 5s(C17) - 20.0% 5s(C16) + 17.5% 10d+1(Cl3) - 17.5% 10d+1(Cl2) - 13.8% 8py(N13) + 13.8% 8py(N12)
182 30.740a1 + -11.2% 5s(C18) + -11.2% 5s(C19) - 8.4% 5s(C16) - 8.4% 5s(C17) - -6.6% 8py(C16) + -6.6% 8py(C17)
183 31.334b2 + 26.6% 5s(N5) - 26.6% 5s(N4) + 24.1% 10d-2(Cl2) - 24.1% 10d-2(Cl3) - -16.0% 5s(C19) + -16.0% 5s(C18)
184 32.065b1 + 12.1% 4px(H24) + 12.1% 4px(H25) - 8.9% 9d+1(C20) - 8.9% 9d+1(C21) - 7.3% 9d-2(C19) + 7.3% 9d-2(C18)
185 32.561a2 - 14.1% 4py(H11) + 14.1% 4py(H9) - 14.1% 4py(H8) + 14.1% 4py(H10) - 8.1% 9d-2(N5) - 8.1% 9d-2(N4)
186 32.739a1 + 41.6% 5s(Cl2) + 41.6% 5s(Cl3) - -36.5% 14d+2(Ru1) - 16.1% 4s(Cl3) - 16.1% 4s(Cl2) + -13.7% 14d0(Ru1)
187 32.979b2 + 40.4% 10py(Ru1) - 14.9% 8pz(C19) + 14.9% 8pz(C18) - -13.4% 5s(C21) + -13.4% 5s(C20) - 9.5% 8py(C16)
188 33.105b1 + 29.5% 10px(Ru1) + 10.4% 10d+2(Cl3) - 10.4% 10d+2(Cl2) + 3.8% 10d0(Cl2) - 3.8% 10d0(Cl3) - 3.7% 5s(Cl2)
189 33.588a1 - 7.8% 7py(C20) + 7.8% 7py(C21) + 5.0% 9d0(C21) + 5.0% 9d0(C20) - 4.7% 9d-1(C19) + 4.7% 9d-1(C18)
190 33.847a2 - 14.6% 4px(H23) + 14.6% 4px(H22) + 13.0% 9d-2(C19) + 13.0% 9d-2(C18) - 8.7% 4px(H25) + 8.7% 4px(H24)
191 33.991a1 + 27.8% 5s(C18) + 27.8% 5s(C19) + -15.2% 8pz(C16) + -15.2% 8pz(C17) - -15.1% 5s(C21) - -15.1% 5s(C20)
192 33.996b1 - 17.9% 9d-2(C20) + 17.9% 9d-2(C21) + 11.4% 9d+1(C18) + 11.4% 9d+1(C19) - 9.2% 9d-2(C17) + 9.2% 9d-2(C16)
193 34.367a1 + -23.6% 5s(C19) + -23.6% 5s(C18) - 19.6% 10pz(Ru1) + 8.3% 8pz(C16) + 8.3% 8pz(C17) - 5.3% 5s(C21)
194 34.813b1 - 9.0% 9d+1(C17) - 9.0% 9d+1(C16) - 8.7% 4px(H23) - 8.7% 4px(H22) + 7.6% 4px(H25) + 7.6% 4px(H24)
195 35.726b2 - -25.2% 8py(C16) - -25.2% 8py(C17) + -14.1% 8pz(C18) - -14.1% 8pz(C19) - 12.4% 5s(C21) + 12.4% 5s(C20)
196 36.100a2 - 10.9% 4px(H15) + 10.9% 4px(H14) - 9.7% 9d+1(C19) + 9.7% 9d+1(C18) - 9.6% 9d+1(C16) + 9.6% 9d+1(C17)
197 36.126b2 + 8.4% 4pz(H7) - 8.4% 4pz(H6) + 6.4% 10py(Ru1) - 5.5% 9d0(N5) + 5.5% 9d0(N4) + 4.9% 8pz(C16)
198 36.372b1 + 17.8% 9d-2(C17) - 17.8% 9d-2(C16) + 6.5% 4px(H14) + 6.5% 4px(H15) - 6.1% 9d+1(C16) - 6.1% 9d+1(C17)
199 37.417a1 - -15.3% 8pz(C19) - -15.3% 8pz(C18) + 13.5% 5s(C17) + 13.5% 5s(C16) - -11.1% 5s(C19) - -11.1% 5s(C18)
200 37.895b1 - 9.8% 6px(C19) - 9.8% 6px(C18) + 9.4% 7px(C18) + 9.4% 7px(C19) - 7.1% 6px(C21) - 7.1% 6px(C20)
201 38.689a2 + 10.8% 6px(C18) - 10.8% 6px(C19) - 10.3% 7px(C18) + 10.3% 7px(C19) - 8.0% 6px(C17) + 8.0% 6px(C16)
202 38.876b1 - 15.0% 6px(C20) - 15.0% 6px(C21) + 14.1% 7px(C21) + 14.1% 7px(C20) + 7.9% 6px(C18) + 7.9% 6px(C19)
203 39.203a2 - 14.1% 6px(C20) + 14.1% 6px(C21) - 13.1% 7px(C21) + 13.1% 7px(C20) - 10.0% 7px(C19) + 10.0% 7px(C18)
204 39.309b1 - 10.8% 6px(C17) - 10.8% 6px(C16) + 10.5% 7px(C16) + 10.5% 7px(C17) + 5.5% 6px(C19) + 5.5% 6px(C18)
205 39.403a2 + 10.6% 4px(H14) - 10.6% 4px(H15) + 6.9% 4px(H22) - 6.9% 4px(H23) - 5.9% 4px(H24) + 5.9% 4px(H25)
206 39.474b2 - 31.7% 5s(C19) + 31.7% 5s(C18) - -17.0% 5s(C20) + -17.0% 5s(C21) + -13.3% 8pz(C16) - -13.3% 8pz(C17)
207 39.971a1 + 5.7% 3s(C19) + 5.7% 3s(C18) - 5.5% 3s(C20) - 5.5% 3s(C21) - -5.2% 5s(C20) - -5.2% 5s(C21)
208 40.596b2 - 5.7% 6py(C16) - 5.7% 6py(C17) - 5.5% 9d0(C19) + 5.5% 9d0(C18) + 5.4% 7py(C19) + 5.4% 7py(C18)
209 40.684a1 - 7.0% 4pz(H7) - 7.0% 4pz(H6) + 4.6% 9d0(N4) + 4.6% 9d0(N5) + 3.8% 11pz(Ru1) + 3.7% 4pz(H8)
210 40.952b1 + 14.5% 4px(H7) + 14.5% 4px(H6) + 6.9% 9d-2(N4) - 6.9% 9d-2(N5) + 5.5% 14d+1(Ru1) - 5.5% 10px(Ru1)
211 41.098b2 - 10.1% 4py(H25) - 10.1% 4py(H24) + -7.4% 8pz(C18) - -7.4% 8pz(C19) + 7.0% 8py(C21) + 7.0% 8py(C20)
212 41.675a1 + 6.7% 4s(C16) + 6.7% 4s(C17) - 6.3% 7pz(C17) - 6.3% 7pz(C16) + 5.7% 9d+2(C17) + 5.7% 9d+2(C16)
213 42.310a2 + 14.1% 4px(H6) - 14.1% 4px(H7) - 6.7% 4pz(H11) + 6.7% 4pz(H9) + 6.7% 4pz(H8) - 6.7% 4pz(H10)
214 42.697b1 - 10.2% 4py(H11) + 10.2% 4py(H9) - 10.2% 4py(H10) + 10.2% 4py(H8) + 6.5% 4px(H11) + 6.5% 4px(H10)
215 42.792b2 + 17.7% 3s(C20) - 17.7% 3s(C21) - 16.1% 4s(C20) + 16.1% 4s(C21) + -12.1% 5s(C20) - -12.1% 5s(C21)
216 43.457a1 - 9.6% 3s(C17) - 9.6% 3s(C16) + 9.4% 4s(C17) + 9.4% 4s(C16) + 8.9% 3s(C18) + 8.9% 3s(C19)
217 43.519a2 + 7.7% 7px(C16) - 7.7% 7px(C17) + 7.7% 4px(H14) - 7.7% 4px(H15) - 6.3% 9d+1(C17) + 6.3% 9d+1(C16)
218 44.360a1 - 10.7% 9d+2(C16) - 10.7% 9d+2(C17) - 4.3% 7pz(C17) - 4.3% 7pz(C16) - 3.9% 7py(C17) + 3.9% 7py(C16)
219 44.415b2 + 11.4% 4s(C16) - 11.4% 4s(C17) + -10.6% 5s(C17) - -10.6% 5s(C16) + 10.2% 7py(C17) + 10.2% 7py(C16)
220 44.747b1 - 17.8% 4px(H7) - 17.8% 4px(H6) - 5.4% 4px(H11) - 5.4% 4px(H8) - 5.4% 4px(H9) - 5.4% 4px(H10)
221 45.307b2 - 19.9% 3s(C17) + 19.9% 3s(C16) + -10.4% 5s(C19) - -10.4% 5s(C18) + 8.0% 4s(C17) - 8.0% 4s(C16)
222 45.739a1 - 16.3% 4pz(H6) - 16.3% 4pz(H7) - 6.5% 4py(H11) - 6.5% 4py(H9) + 6.5% 4py(H8) + 6.5% 4py(H10)
223 46.197b1 + 16.5% 4px(H15) + 16.5% 4px(H14) + 5.1% 7px(C16) + 5.1% 7px(C17) - 4.6% 9d+1(N12) - 4.6% 9d+1(N13)
224 46.644a1 - 6.3% 4pz(H14) - 6.3% 4pz(H15) - 5.0% 9d-1(N5) + 5.0% 9d-1(N4) - 4.7% 4py(H9) + 4.7% 4py(H8)
225 46.918a2 - 11.0% 4px(H6) + 11.0% 4px(H7) + 9.0% 4px(H11) + 9.0% 4px(H9) - 9.0% 4px(H8) - 9.0% 4px(H10)
226 47.480b2 - 9.7% 4pz(H6) + 9.7% 4pz(H7) + 9.1% 10py(Ru1) - 5.5% 4pz(H10) - 5.5% 4pz(H8) + 5.5% 4pz(H9)
227 47.637a1 - 8.6% 9d+2(C19) - 8.6% 9d+2(C18) - 5.9% 7py(C19) + 5.9% 7py(C18) + 5.5% 9d0(C20) + 5.5% 9d0(C21)
228 47.868b2 + 8.3% 9d+2(C19) - 8.3% 9d+2(C18) + 4.2% 4pz(H7) - 4.2% 4pz(H6) + 3.6% 7py(C19) + 3.6% 7py(C18)
229 48.419a1 - 6.6% 9d+2(C19) - 6.6% 9d+2(C18) + 4.4% 7py(C18) - 4.4% 7py(C19) - 4.1% 9d-1(C21) + 4.1% 9d-1(C20)
230 48.568a1 + 12.3% 4pz(H15) + 12.3% 4pz(H14) - 8.8% 10pz(Ru1) + 7.2% 5s(C18) + 7.2% 5s(C19) + 4.9% 4py(H25)
231 48.826b2 - 5.8% 4py(H9) - 5.8% 4py(H11) - 5.8% 4py(H10) - 5.8% 4py(H8) + 4.5% 7pz(C21) - 4.5% 7pz(C20)
232 49.821b2 - 10.7% 4pz(H14) + 10.7% 4pz(H15) - 6.3% 4pz(H23) + 6.3% 4pz(H22) - -4.8% 5s(C19) + -4.8% 5s(C18)
233 50.336a1 + -12.4% 8pz(C17) + -12.4% 8pz(C16) + 9.2% 5s(C18) + 9.2% 5s(C19) + 8.0% 8py(C19) - 8.0% 8py(C18)
234 50.719a2 + 12.3% 4px(H25) - 12.3% 4px(H24) + 11.3% 7px(C20) - 11.3% 7px(C21) - 7.0% 4px(H23) + 7.0% 4px(H22)
235 51.035b2 - 8.4% 4py(H15) - 8.4% 4py(H14) + 5.6% 4pz(H23) - 5.6% 4pz(H22) - 5.5% 9d+2(N12) + 5.5% 9d+2(N13)
236 51.219a1 - 15.3% 4py(H24) + 15.3% 4py(H25) + 6.0% 4pz(H22) + 6.0% 4pz(H23) - 3.9% 4pz(H24) - 3.9% 4pz(H25)
237 51.332b2 + 9.7% 5s(C20) - 9.7% 5s(C21) + -9.6% 5s(C19) - -9.6% 5s(C18) + 7.0% 7py(C19) + 7.0% 7py(C18)
238 51.532b1 - 14.4% 4px(H22) - 14.4% 4px(H23) + 7.7% 7px(C19) + 7.7% 7px(C18) + 7.0% 9d+1(C16) + 7.0% 9d+1(C17)
239 52.152a2 - 11.4% 9d+1(N4) + 11.4% 9d+1(N5) - 7.5% 1s(H9) + 7.5% 1s(H11) - 7.5% 1s(H8) + 7.5% 1s(H10)
240 52.210a1 - 8.6% 1s(H7) - 8.6% 1s(H6) + 8.2% 9d+2(N5) + 8.2% 9d+2(N4) - 8.2% 4py(H7) + 8.2% 4py(H6)
241 52.233b2 + 7.1% 9d+2(N5) - 7.1% 9d+2(N4) - 6.9% 4py(H6) - 6.9% 4py(H7) + 6.6% 1s(H6) - 6.6% 1s(H7)
242 52.274b1 - 11.8% 9d+1(N5) - 11.8% 9d+1(N4) + 7.2% 1s(H9) - 7.2% 1s(H11) - 7.2% 1s(H8) + 7.2% 1s(H10)
243 52.849a2 + 11.7% 4px(H22) - 11.7% 4px(H23) - 5.9% 9d+1(C18) + 5.9% 9d+1(C19) - 5.8% 9d-2(C19) - 5.8% 9d-2(C18)
244 53.572b1 + 20.3% 4px(H24) + 20.3% 4px(H25) + 11.3% 9d+1(C20) + 11.3% 9d+1(C21) + 7.6% 9d-2(C21) - 7.6% 9d-2(C20)
245 53.603a1 - 13.7% 3s(N4) - 13.7% 3s(N5) + 4.6% 1s(H10) + 4.6% 1s(H8) + 4.6% 1s(H11) + 4.6% 1s(H9)
246 53.779b2 + 14.2% 3s(N5) - 14.2% 3s(N4) + 6.2% 4pz(H15) - 6.2% 4pz(H14) - 5.1% 5s(C18) + 5.1% 5s(C19)
247 54.093a1 + 7.3% 7py(C20) - 7.3% 7py(C21) + 7.3% 9d+2(C21) + 7.3% 9d+2(C20) - 3.8% 6py(C20) + 3.8% 6py(C21)
248 54.690b2 - 7.4% 1s(H15) + 7.4% 1s(H14) + 5.3% 3s(N13) - 5.3% 3s(N12) - 5.0% 6py(N13) - 5.0% 6py(N12)
249 54.853a1 + 11.4% 4py(H15) - 11.4% 4py(H14) - 7.6% 9d+2(N12) - 7.6% 9d+2(N13) + 6.0% 1s(H14) + 6.0% 1s(H15)
250 56.035b2 + 11.7% 5s(C18) - 11.7% 5s(C19) - 9.8% 7py(N4) - 9.8% 7py(N5) + 6.6% 7pz(N4) - 6.6% 7pz(N5)
251 56.186a2 + 23.6% 7px(N4) - 23.6% 7px(N5) - 8.9% 6px(N4) + 8.9% 6px(N5) + 6.0% 4pz(H9) + 6.0% 4pz(H8)
252 56.408b1 + 21.8% 7px(N4) + 21.8% 7px(N5) - 8.5% 6px(N4) - 8.5% 6px(N5) + 5.3% 4pz(H11) - 5.3% 4pz(H9)
253 56.676a1 + 17.0% 7pz(N5) + 17.0% 7pz(N4) - 8.0% 6pz(N4) - 8.0% 6pz(N5) - 5.6% 4py(H6) + 5.6% 4py(H7)
254 56.839b2 - 10.0% 7py(N12) - 10.0% 7py(N13) - 9.5% 5s(C19) + 9.5% 5s(C18) + 7.7% 7py(N5) + 7.7% 7py(N4)
255 57.084a2 - 11.0% 9d+1(N12) + 11.0% 9d+1(N13) + 10.6% 9d-2(C17) + 10.6% 9d-2(C16) - 6.1% 9d-2(C19) - 6.1% 9d-2(C18)
256 57.286a1 - 7.4% 7py(N12) + 7.4% 7py(N13) - 5.6% 7pz(C17) - 5.6% 7pz(C16) - 4.6% 9d0(C16) - 4.6% 9d0(C17)
257 58.202b1 + 26.2% 7px(N12) + 26.2% 7px(N13) - 18.9% 6px(N12) - 18.9% 6px(N13) - -5.4% 8px(N12) - -5.4% 8px(N13)
258 59.042a2 - 10.6% 9d-2(C21) - 10.6% 9d-2(C20) + 9.6% 7px(N12) - 9.6% 7px(N13) + 7.2% 6px(N13) - 7.2% 6px(N12)
259 59.526a1 + 8.0% 7pz(C18) + 8.0% 7pz(C19) - 6.9% 7py(C17) + 6.9% 7py(C16) + 6.8% 9d0(C17) + 6.8% 9d0(C16)
260 60.780a1 - 12.3% 7py(C16) + 12.3% 7py(C17) + 4.5% 4py(H14) - 4.5% 4py(H15) + 4.4% 6py(C16) - 4.4% 6py(C17)
261 61.254b2 + 19.4% 7pz(C17) - 19.4% 7pz(C16) - -15.5% 8pz(C17) + -15.5% 8pz(C16) + 9.8% 7pz(C18) - 9.8% 7pz(C19)
262 61.417a1 - 7.8% 7py(C21) + 7.8% 7py(C20) + 5.5% 7py(C19) - 5.5% 7py(C18) + 4.3% 9d-1(C17) - 4.3% 9d-1(C16)
263 61.790b1 + 15.6% 9d+1(C18) + 15.6% 9d+1(C19) + 11.7% 9d-2(C19) - 11.7% 9d-2(C18) + 4.3% 9d+1(C16) + 4.3% 9d+1(C17)
264 61.925b2 + 13.8% 5s(C18) - 13.8% 5s(C19) + 8.3% 4pz(H15) - 8.3% 4pz(H14) + 5.4% 9d0(C16) - 5.4% 9d0(C17)
265 62.097a2 - 14.9% 9d-2(C17) - 14.9% 9d-2(C16) - 14.5% 7px(N12) + 14.5% 7px(N13) - 8.9% 6px(N13) + 8.9% 6px(N12)
266 62.158a1 + 7.8% 7py(N5) - 7.8% 7py(N4) - 6.8% 6py(N5) + 6.8% 6py(N4) + 6.5% 4s(N5) + 6.5% 4s(N4)
267 62.389b2 + 7.5% 9d0(N13) - 7.5% 9d0(N12) + 6.6% 9d+2(N12) - 6.6% 9d+2(N13) + -5.8% 5s(C19) - -5.8% 5s(C18)
268 62.998a1 - 7.2% 9d0(C20) - 7.2% 9d0(C21) - 4.0% 7pz(N12) - 4.0% 7pz(N13) + 4.0% 9d-1(C19) - 4.0% 9d-1(C18)
269 63.702b2 + 22.8% 7py(Cl3) + 22.8% 7py(Cl2) - 9.6% 8py(Cl2) - 9.6% 8py(Cl3) + 2.8% 7pz(N12) - 2.8% 7pz(N13)
270 63.854b1 + 14.4% 9d+1(C21) + 14.4% 9d+1(C20) + 13.1% 9d+1(C18) + 13.1% 9d+1(C19) - 11.9% 9d-2(C19) + 11.9% 9d-2(C18)
271 64.742a2 - 34.5% 7py(Cl2) + 34.5% 7py(Cl3) + 15.1% 8py(Cl2) - 15.1% 8py(Cl3) - -4.2% 9py(Cl2) + -4.2% 9py(Cl3)
272 64.875b2 - 8.3% 7pz(N4) + 8.3% 7pz(N5) + 6.2% 6pz(N4) - 6.2% 6pz(N5) + 5.5% 14d-1(Ru1) - 5.0% 4s(N12)
273 64.924a1 + 23.8% 7pz(Cl3) + 23.8% 7pz(Cl2) - 10.4% 8pz(Cl3) - 10.4% 8pz(Cl2) - 2.9% 7py(N5) + 2.9% 7py(N4)
274 64.951b1 - 30.9% 7pz(Cl2) + 30.9% 7pz(Cl3) - 13.5% 8pz(Cl3) + 13.5% 8pz(Cl2) - -3.3% 9pz(Cl2) + -3.3% 9pz(Cl3)
275 66.067b2 - -22.0% 5s(N13) + -22.0% 5s(N12) + 12.9% 4s(N13) - 12.9% 4s(N12) - 10.0% 3s(N13) + 10.0% 3s(N12)
276 66.472b1 - 26.1% 7px(Cl3) - 26.1% 7px(Cl2) + 11.6% 8px(Cl3) + 11.6% 8px(Cl2) - 3.8% 7pz(Cl2) + 3.8% 7pz(Cl3)
277 67.070b2 + 13.3% 7pz(N13) - 13.3% 7pz(N12) + 7.1% 6pz(N12) - 7.1% 6pz(N13) + -6.7% 8pz(N12) - -6.7% 8pz(N13)
278 67.553a2 + 22.1% 9d-2(C21) + 22.1% 9d-2(C20) - 15.6% 9d-2(N12) - 15.6% 9d-2(N13) - 3.6% 9d+1(C19) + 3.6% 9d+1(C18)
279 67.790a1 - 18.4% 7px(Cl3) + 18.4% 7px(Cl2) + 8.5% 8px(Cl3) - 8.5% 8px(Cl2) - 2.5% 9d-1(N5) + 2.5% 9d-1(N4)
280 67.985a1 - 8.0% 9d+2(C21) - 8.0% 9d+2(C20) - 5.6% 4pz(H23) - 5.6% 4pz(H22) - 3.7% 1s(H24) - 3.7% 1s(H25)
281 68.052b1 - 22.2% 9d-2(N13) + 22.2% 9d-2(N12) - 11.4% 9d+1(N12) - 11.4% 9d+1(N13) - 5.1% 4px(H14) - 5.1% 4px(H15)
282 68.065a2 - 17.7% 9d+1(C21) + 17.7% 9d+1(C20) + 8.2% 9d-2(C19) + 8.2% 9d-2(C18) + 6.3% 9d+1(N12) - 6.3% 9d+1(N13)
283 68.812b2 + 9.3% 9d-1(N4) + 9.3% 9d-1(N5) - 4.3% 4pz(H6) + 4.3% 4pz(H7) + 4.2% 7py(N5) + 4.2% 7py(N4)
284 68.846b2 + 19.5% 5s(C20) - 19.5% 5s(C21) + -14.5% 8pz(C20) - -14.5% 8pz(C21) - -10.3% 8py(C21) - -10.3% 8py(C20)
285 69.125a1 + -5.9% 5s(N12) + -5.9% 5s(N13) + 5.8% 3s(N13) + 5.8% 3s(N12) - 4.5% 4s(N13) - 4.5% 4s(N12)
286 70.159a1 + 4.1% 7pz(N13) + 4.1% 7pz(N12) + 3.9% 1s(H25) + 3.9% 1s(H24) + 3.7% 10pz(Ru1) - 3.4% 6pz(N12)
287 71.008b1 - 7.5% 4px(H8) - 7.5% 4px(H10) - 7.5% 4px(H11) - 7.5% 4px(H9) - 6.8% 6px(N4) - 6.8% 6px(N5)
288 71.251a1 + -9.3% 5s(N12) + -9.3% 5s(N13) + -6.1% 8py(C18) - -6.1% 8py(C19) + 5.7% 1s(H23) + 5.7% 1s(H22)
289 71.433b2 + 10.0% 7py(C20) + 10.0% 7py(C21) - 9.6% 5s(C18) + 9.6% 5s(C19) + -8.8% 8py(C19) + -8.8% 8py(C18)
290 71.510a1 + 4.5% 7pz(N12) + 4.5% 7pz(N13) - 3.9% 1s(H25) - 3.9% 1s(H24) - 3.5% 6pz(N13) - 3.5% 6pz(N12)
291 71.559a2 - 7.4% 6px(N4) + 7.4% 6px(N5) - 6.8% 4px(H8) + 6.8% 4px(H9) - 6.8% 4px(H10) + 6.8% 4px(H11)
292 72.413a2 + 12.0% 9d-2(C16) + 12.0% 9d-2(C17) + 10.9% 9d+1(C19) - 10.9% 9d+1(C18) - 7.2% 9d-2(N13) - 7.2% 9d-2(N12)
293 72.894b1 + 17.9% 9d+1(N12) + 17.9% 9d+1(N13) - 13.9% 9d-2(N13) + 13.9% 9d-2(N12) + 10.1% 9d+1(C16) + 10.1% 9d+1(C17)
294 73.582a1 + -16.7% 5s(N5) + -16.7% 5s(N4) - 11.7% 11pz(Ru1) + 6.9% 3s(N5) + 6.9% 3s(N4) - 5.9% 4s(N4)
295 74.210b2 + -25.4% 8py(C18) + -25.4% 8py(C19) - 23.7% 5s(C18) + 23.7% 5s(C19) - 14.8% 1s(H23) + 14.8% 1s(H22)
296 74.308a1 + 7.0% 1s(H25) + 7.0% 1s(H24) - 6.1% 1s(H23) - 6.1% 1s(H22) - 5.7% 4py(H22) + 5.7% 4py(H23)
297 74.437b2 - 13.5% 9d0(N4) + 13.5% 9d0(N5) - 7.5% 4py(H6) - 7.5% 4py(H7) + 3.2% 9d-1(N5) + 3.2% 9d-1(N4)
298 75.479a1 - 13.5% 9d0(N4) - 13.5% 9d0(N5) - 6.9% 4py(H6) + 6.9% 4py(H7) + 4.4% 2s(H6) + 4.4% 2s(H7)
299 75.683b2 - 11.3% 5s(C21) + 11.3% 5s(C20) + 11.1% 1s(H25) - 11.1% 1s(H24) + -11.1% 8pz(C20) - -11.1% 8pz(C21)
300 76.185a2 + 33.0% 9d-2(N4) + 33.0% 9d-2(N5) - 5.0% 4px(H6) + 5.0% 4px(H7) + 2.2% 9d+1(C17) - 2.2% 9d+1(C16)
301 76.534a1 - 15.6% 9d0(N5) - 15.6% 9d0(N4) - 6.8% 2s(H7) - 6.8% 2s(H6) + 5.7% 1s(H7) + 5.7% 1s(H6)
302 76.919b1 + 35.8% 9d-2(N5) - 35.8% 9d-2(N4) + 6.6% 4px(H7) + 6.6% 4px(H6) + 3.2% 4py(H9) + 3.2% 4py(H8)
303 77.052a2 + 14.9% 9d+1(N12) - 14.9% 9d+1(N13) - 14.7% 9d+1(C17) + 14.7% 9d+1(C16) + 5.7% 9d-2(N12) + 5.7% 9d-2(N13)
304 77.338b2 - 11.8% 2s(H6) + 11.8% 2s(H7) + -11.3% 5s(N4) - -11.3% 5s(N5) + 9.6% 9d0(N5) - 9.6% 9d0(N4)
305 79.030a1 - 11.2% 9d-1(N13) + 11.2% 9d-1(N12) + 6.2% 9d-1(C21) - 6.2% 9d-1(C20) - 4.4% 9d0(N13) - 4.4% 9d0(N12)
306 79.079b2 - 12.1% 2s(H14) + 12.1% 2s(H15) - -10.7% 5s(N13) + -10.7% 5s(N12) - 9.6% 8py(C17) - 9.6% 8py(C16)
307 80.253a1 - -13.0% 8py(N12) + -13.0% 8py(N13) + 12.7% 2s(H15) + 12.7% 2s(H14) - 9.0% 7py(N13) + 9.0% 7py(N12)
308 80.279b2 - -27.0% 5s(N5) + -27.0% 5s(N4) - 15.7% 4s(N4) + 15.7% 4s(N5) - 13.3% 14d-1(Ru1) + 8.4% 3s(N4)
309 80.543b2 - 15.8% 4py(H23) - 15.8% 4py(H22) + 6.2% 9d+2(C20) - 6.2% 9d+2(C21) - -4.1% 8py(C19) - -4.1% 8py(C18)
310 82.223b2 - -6.9% 5s(N13) + -6.9% 5s(N12) + 6.4% 4py(H14) + 6.4% 4py(H15) + 6.1% 2s(H15) - 6.1% 2s(H14)
311 82.345a1 - 17.1% 4pz(H24) - 17.1% 4pz(H25) - 10.1% 4py(H23) + 10.1% 4py(H22) + 4.9% 9d-1(C21) - 4.9% 9d-1(C20)
312 83.534b2 + 10.6% 4py(H22) + 10.6% 4py(H23) - 9.3% 4pz(H24) + 9.3% 4pz(H25) + 6.8% 9d+2(C19) - 6.8% 9d+2(C18)
313 85.054a1 - 14.0% 9d0(C18) - 14.0% 9d0(C19) + 6.8% 9d+2(C19) + 6.8% 9d+2(C18) - 5.4% 9d-1(C16) + 5.4% 9d-1(C17)
314 86.016a1 + 26.1% 9d-1(C18) - 26.1% 9d-1(C19) + 5.1% 9d-1(C17) - 5.1% 9d-1(C16) + 4.4% 9d-1(C21) - 4.4% 9d-1(C20)
315 86.086b2 - 16.9% 9d+2(C17) + 16.9% 9d+2(C16) + 8.2% 9d-1(C21) + 8.2% 9d-1(C20) - 4.6% 9d0(C17) + 4.6% 9d0(C16)
316 87.310b2 + 9.6% 9d0(C20) - 9.6% 9d0(C21) - 7.9% 9d+2(C21) + 7.9% 9d+2(C20) - 7.7% 9d-1(N13) - 7.7% 9d-1(N12)
317 87.859a1 - 10.8% 9d-1(N4) + 10.8% 9d-1(N5) + 9.1% 4py(H6) - 9.1% 4py(H7) - 5.8% 4px(H10) + 5.8% 4px(H8)
318 88.604a1 - 12.0% 4py(H22) + 12.0% 4py(H23) + 10.4% 9d0(C19) + 10.4% 9d0(C18) + 8.8% 9d+2(C18) + 8.8% 9d+2(C19)
319 88.612b2 - 10.1% 9d-1(N5) - 10.1% 9d-1(N4) + 7.5% 4py(H6) + 7.5% 4py(H7) - 7.2% 4px(H10) + 7.2% 4px(H8)
320 90.711b2 + 11.2% 9d+2(C20) - 11.2% 9d+2(C21) + 6.6% 4pz(H24) - 6.6% 4pz(H25) + 6.6% 5s(C19) - 6.6% 5s(C18)
321 94.656b2 - 10.2% 9d-1(C18) - 10.2% 9d-1(C19) + 9.2% 9d+2(C17) - 9.2% 9d+2(C16) + 5.8% 9d-1(C20) + 5.8% 9d-1(C21)
322 97.379a1 - 17.2% 9d+2(N12) - 17.2% 9d+2(N13) - 6.8% 9d-1(N13) + 6.8% 9d-1(N12) + 6.1% 4s(N13) + 6.1% 4s(N12)
323 97.940b2 - 8.4% 9d-1(C20) - 8.4% 9d-1(C21) + 7.2% 9d0(C18) - 7.2% 9d0(C19) - 7.0% 9d0(C21) + 7.0% 9d0(C20)
324 99.980b2 + 16.1% 9d+2(N13) - 16.1% 9d+2(N12) - 9.6% 9d0(C16) + 9.6% 9d0(C17) + 4.9% 4py(H14) + 4.9% 4py(H15)
325 103.574a1 - 17.7% 9d0(N12) - 17.7% 9d0(N13) - 8.5% 9d+2(N13) - 8.5% 9d+2(N12) + 5.9% 7py(N12) - 5.9% 7py(N13)
326 105.559b2 + 27.7% 9d+2(N5) - 27.7% 9d+2(N4) - 5.5% 1s(H6) + 5.5% 1s(H7) - 5.3% 9d-1(N4) - 5.3% 9d-1(N5)
327 105.611a2 + 33.9% 9d+1(N4) - 33.9% 9d+1(N5) + 6.2% 7px(N4) - 6.2% 7px(N5) - 4.3% 1s(H9) + 4.3% 1s(H11)
328 105.760b1 + 33.7% 9d+1(N4) + 33.7% 9d+1(N5) + 6.3% 7px(N4) + 6.3% 7px(N5) - 4.3% 1s(H11) + 4.3% 1s(H10)
329 105.780a1 - 26.0% 9d+2(N4) - 26.0% 9d+2(N5) + 5.8% 9d-1(N5) - 5.8% 9d-1(N4) - 5.7% 1s(H7) - 5.7% 1s(H6)
330 109.189b2 - 15.0% 9d0(N13) + 15.0% 9d0(N12) - 5.8% 9d-1(C16) - 5.8% 9d-1(C17) + 5.5% 9d-1(N12) + 5.5% 9d-1(N13)
331 581.890a1 + 13.9% 1s(C21) + 13.9% 1s(C20) - 12.9% 2s(C21) - 12.9% 2s(C20) + 10.0% 1s(C18) + 10.0% 1s(C19)
332 594.926b2 + 14.5% 1s(C19) - 14.5% 1s(C18) - 13.7% 2s(C19) + 13.7% 2s(C18) + 12.0% 1s(C21) - 12.0% 1s(C20)
333 598.794a1 + 11.4% 1s(C16) + 11.4% 1s(C17) - 11.2% 1s(C21) - 11.2% 1s(C20) - 10.9% 2s(C16) - 10.9% 2s(C17)
334 602.025a1 + 12.7% 1s(C19) + 12.7% 1s(C18) - 12.2% 1s(C17) - 12.2% 1s(C16) - 12.1% 2s(C18) - 12.1% 2s(C19)
335 603.615b2 + 13.0% 1s(C20) - 13.0% 1s(C21) - 12.5% 2s(C20) + 12.5% 2s(C21) - 8.7% 1s(C18) + 8.7% 1s(C19)
336 605.102b2 + 21.4% 1s(C16) - 21.4% 1s(C17) - 20.6% 2s(C16) + 20.6% 2s(C17) - 3.6% 1s(C18) + 3.6% 1s(C19)
337 677.826b1 - 38.6% 2s(Cl3) + 38.6% 2s(Cl2) - 13.3% 3s(Cl3) + 13.3% 3s(Cl2) + -1.9% 4s(Cl3) - -1.9% 4s(Cl2)
338 690.566a1 + 38.5% 2s(Cl2) + 38.5% 2s(Cl3) + 13.4% 3s(Cl3) + 13.4% 3s(Cl2) - -2.1% 4s(Cl2) - -2.1% 4s(Cl3)
339 860.085a1 + 27.5% 1s(N4) + 27.5% 1s(N5) - 24.1% 2s(N5) - 24.1% 2s(N4) + -3.3% 3s(N4) + -3.3% 3s(N5)
340 864.952b2 + 22.7% 1s(N4) - 22.7% 1s(N5) - 20.0% 2s(N4) + 20.0% 2s(N5) + 5.1% 1s(N13) - 5.1% 1s(N12)
341 866.227a1 + 27.5% 1s(N13) + 27.5% 1s(N12) - 24.2% 2s(N13) - 24.2% 2s(N12) + -3.6% 3s(N13) + -3.6% 3s(N12)
342 866.678b2 + 22.7% 1s(N12) - 22.7% 1s(N13) - 20.0% 2s(N12) + 20.0% 2s(N13) - 5.1% 1s(N5) + 5.1% 1s(N4)