1 |
CR(1)C1 s(100.00%) |
1.999994319 |
-10.336803246 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999996435 |
-10.401563544 Hartree |
|
|
3 |
CR(1)C3 s(100.00%) |
1.999996011 |
-10.377179935 Hartree |
|
|
4 |
CR(1)C4 s(100.00%) |
1.999995679 |
-10.552355407 Hartree |
|
|
5 |
CR(1)O5 s(100.00%) |
1.999997345 |
-19.421477638 Hartree |
|
|
6 |
CR(1)O7 s(100.00%) |
1.999997660 |
-19.413319739 Hartree |
|
|
7 |
CR(1)C8 s(100.00%) |
1.999993764 |
-10.436483026 Hartree |
|
|
8 |
CR(1)C9 s(100.00%) |
1.999994323 |
-10.334359334 Hartree |
|
|
9 |
LP(1)O5 s(40.96%)p1.44(58.92%)d0.00(0.11%) |
1.964418434 |
-0.722436058 Hartree |
|
|
10 |
LP(2)O5 s(0.00%)p1.00(99.82%)d0.00(0.18%) |
1.766749544 |
-0.544897784 Hartree |
|
|
11 |
LP(1)O7 s(35.91%)p1.78(63.99%)d0.00(0.10%) |
1.951545385 |
-0.683711904 Hartree |
|
|
12 |
BD(1)C1(C2) 1s(27.69%)p2.61(72.23%)d0.00(0.07%) |
0.969102738 |
-0.207125764 Hartree |
|
|
13 |
BD(1)C2(C1) 2s(34.55%)p1.89(65.40%)d0.00(0.05%) |
1.024533958 |
-0.229671871 Hartree |
|
|
14 |
BD(1)C1(H17) 1s(23.46%)p3.26(76.46%)d0.00(0.08%) |
1.253828697 |
-0.273622462 Hartree |
|
|
15 |
BD(1)H17(C1) 17s(100.00%) |
0.708990509 |
-0.034231013 Hartree |
|
|
16 |
BD(1)C1(H18) 1s(25.43%)p2.93(74.50%)d0.00(0.08%) |
1.260255313 |
-0.269668488 Hartree |
|
|
17 |
BD(1)H18(C1) 18s(100.00%) |
0.735921577 |
-0.027415256 Hartree |
|
|
18 |
BD(1)C1(H19) 1s(23.46%)p3.26(76.46%)d0.00(0.08%) |
1.253828697 |
-0.273622462 Hartree |
|
|
19 |
BD(1)H19(C1) 19s(100.00%) |
0.708990509 |
-0.034231013 Hartree |
|
|
20 |
BD(1)C2(C3) 2s(36.89%)p1.71(63.04%)d0.00(0.07%) |
0.975448780 |
-0.160555725 Hartree |
|
|
21 |
BD(1)C3(C2) 3s(38.39%)p1.60(61.55%)d0.00(0.06%) |
1.019873665 |
-0.183359262 Hartree |
|
|
22 |
BD(2)C2(C3) 2s(0.00%)p1.00(99.89%)d0.00(0.11%) |
0.727023016 |
-0.278837918 Hartree |
|
|
23 |
BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) |
1.110323511 |
-0.298887350 Hartree |
|
|
24 |
BD(1)C2(H16) 2s(28.55%)p2.50(71.36%)d0.00(0.09%) |
1.254782509 |
-0.299289407 Hartree |
|
|
25 |
BD(1)H16(C2) 16s(100.00%) |
0.740418981 |
-0.051195681 Hartree |
|
|
26 |
BD(1)C3(C4) 3s(30.97%)p2.23(68.94%)d0.00(0.09%) |
0.978006081 |
-0.243172127 Hartree |
|
|
27 |
BD(1)C4(C3) 4s(41.32%)p1.42(58.64%)d0.00(0.04%) |
1.023604479 |
-0.275579752 Hartree |
|
|
28 |
BD(1)C3(H15) 3s(30.62%)p2.26(69.32%)d0.00(0.06%) |
1.274237297 |
-0.306028683 Hartree |
|
|
29 |
BD(1)H15(C3) 15s(100.00%) |
0.714033562 |
-0.041554965 Hartree |
|
|
30 |
BD(1)C4(O5) 4s(28.85%)p2.46(70.92%)d0.01(0.23%) |
0.672569249 |
-0.225408233 Hartree |
|
|
31 |
BD(1)O5(C4) 5s(36.26%)p1.75(63.53%)d0.01(0.20%) |
1.367245386 |
-0.672886089 Hartree |
|
|
32 |
BD(1)C4(O7) 4s(29.81%)p2.35(69.97%)d0.01(0.21%) |
0.666430925 |
-0.186753598 Hartree |
|
|
33 |
BD(1)O7(C4) 7s(35.77%)p1.79(64.04%)d0.01(0.19%) |
1.367914550 |
-0.660429775 Hartree |
|
|
34 |
BD(2)C4(O7) 4s(0.00%)p1.00(99.54%)d0.00(0.46%) |
0.745371014 |
-0.336086132 Hartree |
|
|
35 |
BD(2)O7(C4) 7s(0.00%)p1.00(99.83%)d0.00(0.17%) |
1.701744593 |
-0.527680102 Hartree |
|
|
36 |
BD(1)O5(H6) 5s(22.70%)p3.40(77.08%)d0.01(0.22%) |
1.533503620 |
-0.667011962 Hartree |
|
|
37 |
BD(1)H6(O5) 6s(100.00%) |
0.460330211 |
-0.054529056 Hartree |
|
|
38 |
BD(1)O7(C8) 7s(28.27%)p2.53(71.62%)d0.00(0.11%) |
1.438450607 |
-0.637018753 Hartree |
|
|
39 |
BD(1)C8(O7) 8s(15.30%)p5.52(84.44%)d0.02(0.26%) |
0.586312611 |
-0.243188427 Hartree |
|
|
40 |
BD(1)C8(C9) 8s(31.77%)p2.15(68.18%)d0.00(0.05%) |
1.056414617 |
-0.268589158 Hartree |
|
|
41 |
BD(1)C9(C8) 9s(26.46%)p2.78(73.47%)d0.00(0.07%) |
0.940178805 |
-0.216284379 Hartree |
|
|
42 |
BD(1)C8(H13) 8s(26.51%)p2.77(73.38%)d0.00(0.10%) |
1.247002557 |
-0.328994217 Hartree |
|
|
43 |
BD(1)H13(C8) 13s(100.00%) |
0.755857533 |
-0.086133172 Hartree |
|
|
44 |
BD(1)C8(H14) 8s(26.51%)p2.77(73.38%)d0.00(0.10%) |
1.247002557 |
-0.328994217 Hartree |
|
|
45 |
BD(1)H14(C8) 14s(100.00%) |
0.755857533 |
-0.086133172 Hartree |
|
|
46 |
BD(1)C9(H10) 9s(23.98%)p3.17(75.94%)d0.00(0.08%) |
1.252562656 |
-0.267062824 Hartree |
|
|
47 |
BD(1)H10(C9) 10s(100.00%) |
0.724426708 |
-0.031521038 Hartree |
|
|
48 |
BD(1)C9(H11) 9s(24.80%)p3.03(75.11%)d0.00(0.08%) |
1.258233470 |
-0.267130598 Hartree |
|
|
49 |
BD(1)H11(C9) 11s(100.00%) |
0.734465670 |
-0.026887512 Hartree |
|
|
50 |
BD(1)C9(H12) 9s(24.80%)p3.03(75.11%)d0.00(0.08%) |
1.258233470 |
-0.267130598 Hartree |
|
|
51 |
BD(1)H12(C9) 12s(100.00%) |
0.734465670 |
-0.026887512 Hartree |
|
|
52 |
RY(1)C1 s(0.52%)p99.99(95.02%)d8.66(4.46%) |
0.003090819 |
0.608671732 Hartree |
|
|
53 |
RY(2)C1 s(0.00%)p1.00(52.54%)d0.90(47.46%) |
0.000507639 |
1.199004215 Hartree |
|
|
54 |
RY(3)C1 s(19.50%)p4.02(78.40%)d0.11(2.10%) |
0.000348631 |
0.600262329 Hartree |
|
|
55 |
RY(4)C1 s(60.42%)p0.03(2.10%)d0.62(37.48%) |
0.000023486 |
2.223718647 Hartree |
|
|
56 |
RY(5)C1 s(59.20%)p0.28(16.77%)d0.41(24.04%) |
0.000012421 |
1.568132405 Hartree |
|
|
57 |
RY(6)C1 s(0.00%)p1.00(46.18%)d1.17(53.82%) |
0.000003723 |
1.157480471 Hartree |
|
|
58 |
RY(7)C1 s(40.49%)p0.01(0.49%)d1.46(59.02%) |
0.000001952 |
2.910724780 Hartree |
|
|
59 |
RY(8)C1 s(0.45%)p15.40(6.98%)d99.99(92.57%) |
0.000000690 |
1.729485876 Hartree |
|
|
60 |
RY(9)C1 s(0.00%)p1.00(1.39%)d71.02(98.61%) |
0.000000056 |
1.740060057 Hartree |
|
|
61 |
RY(10)C1 s(19.39%)p0.02(0.48%)d4.13(80.13%) |
0.000000342 |
2.311745145 Hartree |
|
|
62 |
RY(1)C2 s(4.21%)p21.69(91.26%)d1.08(4.53%) |
0.004813643 |
0.920117064 Hartree |
|
|
63 |
RY(2)C2 s(1.97%)p44.95(88.74%)d4.70(9.28%) |
0.001565096 |
0.724045443 Hartree |
|
|
64 |
RY(3)C2 s(0.00%)p1.00(55.27%)d0.81(44.73%) |
0.001323091 |
1.025262235 Hartree |
|
|
65 |
RY(4)C2 s(35.94%)p0.20(7.13%)d1.58(56.93%) |
0.000349277 |
1.630233822 Hartree |
|
|
66 |
RY(5)C2 s(54.78%)p0.05(2.60%)d0.78(42.62%) |
0.000103330 |
2.244500498 Hartree |
|
|
67 |
RY(6)C2 s(0.00%)p1.00(44.81%)d1.23(55.19%) |
0.000060596 |
1.163020088 Hartree |
|
|
68 |
RY(7)C2 s(26.37%)p0.31(8.24%)d2.48(65.39%) |
0.000051881 |
1.591359775 Hartree |
|
|
69 |
RY(8)C2 s(70.53%)p0.02(1.60%)d0.40(27.86%) |
0.000008875 |
3.477124014 Hartree |
|
|
70 |
RY(9)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%) |
0.000001365 |
1.602601196 Hartree |
|
|
71 |
RY(10)C2 s(6.20%)p0.10(0.64%)d15.03(93.16%) |
0.000000929 |
1.950981417 Hartree |
|
|
72 |
RY(1)C3 s(0.76%)p99.99(94.63%)d6.07(4.61%) |
0.004938461 |
1.018585769 Hartree |
|
|
73 |
RY(2)C3 s(2.86%)p32.56(93.29%)d1.34(3.85%) |
0.002813915 |
0.680814277 Hartree |
|
|
74 |
RY(3)C3 s(0.00%)p1.00(95.99%)d0.04(4.01%) |
0.000857004 |
0.493272585 Hartree |
|
|
75 |
RY(4)C3 s(83.22%)p0.01(1.18%)d0.19(15.59%) |
0.000389804 |
1.147387032 Hartree |
|
|
76 |
RY(5)C3 s(0.00%)p1.00(3.68%)d26.14(96.32%) |
0.000105708 |
1.703232430 Hartree |
|
|
77 |
RY(6)C3 s(45.34%)p0.03(1.15%)d1.18(53.51%) |
0.000076597 |
2.850939163 Hartree |
|
|
78 |
RY(7)C3 s(20.72%)p0.35(7.35%)d3.47(71.94%) |
0.000049573 |
2.021294503 Hartree |
|
|
79 |
RY(8)C3 s(46.64%)p0.05(2.56%)d1.09(50.80%) |
0.000040924 |
3.082838200 Hartree |
|
|
80 |
RY(9)C3 s(0.00%)p1.00(0.38%)d99.99(99.62%) |
0.000019093 |
1.607599132 Hartree |
|
|
81 |
RY(10)C3 s(0.47%)p0.08(0.04%)d99.99(99.49%) |
0.000001886 |
2.053543469 Hartree |
|
|
82 |
RY(1)C4 s(0.28%)p99.99(98.30%)d5.16(1.43%) |
0.013271124 |
0.629489054 Hartree |
|
|
83 |
RY(2)C4 s(0.00%)p1.00(1.78%)d55.06(98.22%) |
0.005595659 |
1.829554204 Hartree |
|
|
84 |
RY(3)C4 s(3.46%)p4.54(15.69%)d23.38(80.85%) |
0.002674933 |
2.066797063 Hartree |
|
|
85 |
RY(4)C4 s(0.00%)p1.00(0.03%)d99.99(99.97%) |
0.001865989 |
1.736621450 Hartree |
|
|
86 |
RY(5)C4 s(1.24%)p9.66(12.00%)d69.83(86.76%) |
0.001738669 |
2.064690735 Hartree |
|
|
87 |
RY(6)C4 s(5.44%)p12.64(68.80%)d4.73(25.76%) |
0.001232194 |
1.203368989 Hartree |
|
|
88 |
RY(7)C4 s(94.91%)p0.01(0.50%)d0.05(4.59%) |
0.000705140 |
2.193565033 Hartree |
|
|
89 |
RY(8)C4 s(0.00%)p1.00(98.65%)d0.01(1.35%) |
0.000187446 |
0.409052012 Hartree |
|
|
90 |
RY(9)C4 s(88.30%)p0.06(5.15%)d0.07(6.55%) |
0.000148723 |
1.962447524 Hartree |
|
|
91 |
RY(10)C4 s(6.38%)p0.01(0.04%)d14.66(93.58%) |
0.000011744 |
2.078730056 Hartree |
|
|
92 |
RY(1)O5 s(3.12%)p29.42(91.90%)d1.59(4.98%) |
0.001140605 |
1.065474012 Hartree |
|
|
93 |
RY(2)O5 s(0.00%)p1.00(89.16%)d0.12(10.84%) |
0.000748733 |
0.796402683 Hartree |
|
|
94 |
RY(3)O5 s(87.84%)p0.09(8.03%)d0.05(4.14%) |
0.000133880 |
1.933340475 Hartree |
|
|
95 |
RY(4)O5 s(11.93%)p2.92(34.85%)d4.46(53.22%) |
0.000085738 |
1.583641042 Hartree |
|
|
96 |
RY(5)O5 s(0.00%)p1.00(2.96%)d32.80(97.04%) |
0.000047788 |
1.489173866 Hartree |
|
|
97 |
RY(6)O5 s(7.88%)p6.43(50.65%)d5.26(41.47%) |
0.000039108 |
1.318613803 Hartree |
|
|
98 |
RY(7)O5 s(9.42%)p0.27(2.58%)d9.35(88.00%) |
0.000007224 |
2.025850817 Hartree |
|
|
99 |
RY(8)O5 s(46.38%)p0.20(9.09%)d0.96(44.52%) |
0.000003479 |
2.684959414 Hartree |
|
|
100 |
RY(9)O5 s(33.50%)p0.10(3.37%)d1.88(63.13%) |
0.000001696 |
3.001633719 Hartree |
|
|
101 |
RY(10)O5 s(0.00%)p1.00(8.06%)d11.40(91.94%) |
0.000001229 |
1.671183509 Hartree |
|
|
102 |
RY(1)H6 s(100.00%) |
0.000734830 |
0.495627785 Hartree |
|
|
103 |
RY(1)O7 s(16.72%)p4.60(76.85%)d0.38(6.43%) |
0.003138108 |
0.938492284 Hartree |
|
|
104 |
RY(2)O7 s(0.00%)p1.00(96.17%)d0.04(3.83%) |
0.001710769 |
0.879318383 Hartree |
|
|
105 |
RY(3)O7 s(32.13%)p1.93(61.87%)d0.19(6.01%) |
0.001148494 |
1.659879477 Hartree |
|
|
106 |
RY(4)O7 s(0.00%)p1.00(2.20%)d44.47(97.80%) |
0.000178536 |
1.739455267 Hartree |
|
|
107 |
RY(5)O7 s(62.23%)p0.09(5.86%)d0.51(31.91%) |
0.000118618 |
2.453720634 Hartree |
|
|
108 |
RY(6)O7 s(2.55%)p1.09(2.78%)d37.07(94.66%) |
0.000068778 |
2.122015704 Hartree |
|
|
109 |
RY(7)O7 s(13.48%)p3.42(46.10%)d3.00(40.43%) |
0.000032077 |
1.529731459 Hartree |
|
|
110 |
RY(8)O7 s(71.62%)p0.06(4.12%)d0.34(24.27%) |
0.000026155 |
3.465067350 Hartree |
|
|
111 |
RY(9)O7 s(0.00%)p1.00(1.80%)d54.61(98.20%) |
0.000025761 |
1.667977901 Hartree |
|
|
112 |
RY(10)O7 s(1.33%)p2.08(2.77%)d72.11(95.90%) |
0.000009547 |
1.868553618 Hartree |
|
|
113 |
RY(1)C8 s(24.94%)p2.57(63.99%)d0.44(11.07%) |
0.002689450 |
0.838338594 Hartree |
|
|
114 |
RY(2)C8 s(0.00%)p1.00(65.16%)d0.53(34.84%) |
0.001539801 |
1.177382225 Hartree |
|
|
115 |
RY(3)C8 s(9.32%)p8.25(76.85%)d1.48(13.83%) |
0.001256782 |
0.704219400 Hartree |
|
|
116 |
RY(4)C8 s(0.40%)p71.35(28.44%)d99.99(71.16%) |
0.000785518 |
1.551118886 Hartree |
|
|
117 |
RY(5)C8 s(0.00%)p1.00(3.30%)d29.26(96.70%) |
0.000586848 |
1.616092307 Hartree |
|
|
118 |
RY(6)C8 s(2.49%)p6.28(15.63%)d32.89(81.89%) |
0.000256495 |
1.786669035 Hartree |
|
|
119 |
RY(7)C8 s(0.00%)p1.00(31.67%)d2.16(68.33%) |
0.000066604 |
1.383611387 Hartree |
|
|
120 |
RY(8)C8 s(77.32%)p0.12(9.24%)d0.17(13.44%) |
0.000044507 |
2.184123662 Hartree |
|
|
121 |
RY(9)C8 s(8.62%)p0.05(0.46%)d10.55(90.93%) |
0.000006861 |
1.982749004 Hartree |
|
|
122 |
RY(10)C8 s(76.81%)p0.08(5.89%)d0.23(17.30%) |
0.000002123 |
2.952436715 Hartree |
|
|
123 |
RY(1)C9 s(0.00%)p1.00(91.67%)d0.09(8.33%) |
0.002234207 |
0.648417685 Hartree |
|
|
124 |
RY(2)C9 s(2.58%)p36.80(95.12%)d0.89(2.30%) |
0.002198706 |
0.582214321 Hartree |
|
|
125 |
RY(3)C9 s(7.99%)p11.33(90.50%)d0.19(1.51%) |
0.000314225 |
0.592022566 Hartree |
|
|
126 |
RY(4)C9 s(75.18%)p0.04(2.89%)d0.29(21.93%) |
0.000109096 |
1.442075056 Hartree |
|
|
127 |
RY(5)C9 s(5.88%)p0.27(1.60%)d15.74(92.52%) |
0.000041990 |
1.957449067 Hartree |
|
|
128 |
RY(6)C9 s(0.00%)p1.00(1.83%)d53.52(98.17%) |
0.000007123 |
1.804105659 Hartree |
|
|
129 |
RY(7)C9 s(17.26%)p0.28(4.83%)d4.51(77.91%) |
0.000003031 |
1.795651914 Hartree |
|
|
130 |
RY(8)C9 s(0.00%)p1.00(6.60%)d14.15(93.40%) |
0.000001149 |
1.702425135 Hartree |
|
|
131 |
RY(9)C9 s(57.25%)p0.06(3.68%)d0.68(39.06%) |
0.000000441 |
2.990117580 Hartree |
|
|
132 |
RY(10)C9 s(33.80%)p0.05(1.64%)d1.91(64.55%) |
0.000000279 |
2.463629934 Hartree |
|
|
133 |
RY(1)H10 s(100.00%) |
0.000425847 |
0.520366506 Hartree |
|
|
134 |
RY(1)H11 s(100.00%) |
0.000803672 |
0.516939450 Hartree |
|
|
135 |
RY(1)H12 s(100.00%) |
0.000803672 |
0.516939450 Hartree |
|
|
136 |
RY(1)H13 s(100.00%) |
0.001623976 |
0.465863612 Hartree |
|
|
137 |
RY(1)H14 s(100.00%) |
0.001623976 |
0.465863612 Hartree |
|
|
138 |
RY(1)H15 s(100.00%) |
0.000755974 |
0.447777879 Hartree |
|
|
139 |
RY(1)H16 s(100.00%) |
0.001186125 |
0.462587169 Hartree |
|
|
140 |
RY(1)H17 s(100.00%) |
0.000555148 |
0.521180541 Hartree |
|
|
141 |
RY(1)H18 s(100.00%) |
0.000670851 |
0.525614305 Hartree |
|
|
142 |
RY(1)H19 s(100.00%) |
0.000555148 |
0.521180541 Hartree |
|
|