1 |
CR(1)C1 s(100.00%) |
1.999994041 |
- |
-10.204762572 Hartree |
|
|
2 |
CR(1)C2 s(100.00%) |
1.999994507 |
- |
-10.186799398 Hartree |
|
|
3 |
CR(1)C6 s(100.00%) |
1.999994525 |
- |
-10.177853692 Hartree |
|
|
4 |
CR(1)C10 s(100.00%) |
1.999994206 |
- |
-10.243143281 Hartree |
|
|
5 |
CR(1)Cl11 s(100.00%) |
1.999999993 |
- |
-101.422705784 Hartree |
|
|
6 |
CR(2)Cl11 s(100.00%) |
1.999995727 |
- |
-9.547364945 Hartree |
|
|
7 |
CR(3)Cl11 s(0.00%)p1.00(100.00%) |
1.999991136 |
- |
-7.205224355 Hartree |
|
|
8 |
CR(4)Cl11 s(0.00%)p1.00(100.00%) |
1.999996246 |
- |
-7.198955465 Hartree |
|
|
9 |
CR(5)Cl11 s(0.00%)p1.00(100.00%) |
1.999997886 |
- |
-7.198091554 Hartree |
|
|
10 |
LP(1)Cl11 s(84.80%)p0.18(15.19%)d0.00(0.01%) |
1.996608130 |
- |
-0.677547406 Hartree |
|
|
11 |
LP(2)Cl11 s(0.00%)p1.00(99.98%)d0.00(0.02%) |
1.982761808 |
- |
-0.298129359 Hartree |
|
|
12 |
LP(3)Cl11 s(0.05%)p99.99(99.93%)d0.33(0.02%) |
1.975692432 |
- |
-0.297698489 Hartree |
|
|
13 |
BD(1)C1(C2) 1s(25.84%)p2.87(74.11%)d0.00(0.05%) |
1.009646783 |
- |
-0.075904617 Hartree |
|
|
14 |
BD(1)C2(C1) 2s(28.69%)p2.48(71.26%)d0.00(0.05%) |
0.980120811 |
- |
-0.068343937 Hartree |
|
|
15 |
BD(1)C1(C6) 1s(26.64%)p2.75(73.31%)d0.00(0.05%) |
1.020343394 |
- |
-0.074793084 Hartree |
|
|
16 |
BD(1)C6(C1) 6s(28.56%)p2.50(71.39%)d0.00(0.05%) |
0.978677102 |
- |
-0.057756759 Hartree |
|
|
17 |
BD(1)C1(C10) 1s(25.38%)p2.94(74.56%)d0.00(0.06%) |
0.991512891 |
- |
-0.079945414 Hartree |
|
|
18 |
BD(1)C10(C1) 10s(31.86%)p2.14(68.08%)d0.00(0.05%) |
1.022234482 |
- |
-0.099266443 Hartree |
|
|
19 |
BD(1)C1(H14) 1s(22.16%)p3.51(77.75%)d0.00(0.09%) |
1.245530215 |
- |
-0.116902263 Hartree |
|
|
20 |
BD(1)H14(C1) 14s(100.00%) |
0.745711566 |
- |
0.111015594 Hartree |
|
|
21 |
BD(1)C2(H3) 2s(23.93%)p3.17(75.98%)d0.00(0.09%) |
1.231526593 |
- |
-0.117535149 Hartree |
|
|
22 |
BD(1)H3(C2) 3s(100.00%) |
0.765096319 |
- |
0.093446709 Hartree |
|
|
23 |
BD(1)C2(H4) 2s(23.58%)p3.24(76.34%)d0.00(0.09%) |
1.229736504 |
- |
-0.119377152 Hartree |
|
|
24 |
BD(1)H4(C2) 4s(100.00%) |
0.769962976 |
- |
0.089080138 Hartree |
|
|
25 |
BD(1)C2(H5) 2s(23.76%)p3.20(76.15%)d0.00(0.08%) |
1.235576264 |
- |
-0.116743462 Hartree |
|
|
26 |
BD(1)H5(C2) 5s(100.00%) |
0.757511445 |
- |
0.098105329 Hartree |
|
|
27 |
BD(1)C6(H7) 6s(24.29%)p3.11(75.62%)d0.00(0.08%) |
1.245949109 |
- |
-0.109074220 Hartree |
|
|
28 |
BD(1)H7(C6) 7s(100.00%) |
0.751077071 |
- |
0.115146251 Hartree |
|
|
29 |
BD(1)C6(H8) 6s(23.74%)p3.21(76.17%)d0.00(0.09%) |
1.230670260 |
- |
-0.109215644 Hartree |
|
|
30 |
BD(1)H8(C6) 8s(100.00%) |
0.763748151 |
- |
0.099812879 Hartree |
|
|
31 |
BD(1)C6(H9) 6s(23.37%)p3.28(76.54%)d0.00(0.09%) |
1.225647801 |
- |
-0.111077038 Hartree |
|
|
32 |
BD(1)H9(C6) 9s(100.00%) |
0.773377949 |
- |
0.092775846 Hartree |
|
|
33 |
BD(1)C10(Cl11) 10s(16.46%)p5.06(83.32%)d0.01(0.22%) |
0.870712950 |
- |
-0.182251153 Hartree |
|
|
34 |
BD(1)Cl11(C10) 11s(15.29%)p5.51(84.26%)d0.03(0.44%) |
1.142246467 |
- |
-0.267460649 Hartree |
|
|
35 |
BD(1)C10(H12) 10s(25.65%)p2.90(74.26%)d0.00(0.09%) |
1.256258399 |
- |
-0.150898050 Hartree |
|
|
36 |
BD(1)H12(C10) 12s(100.00%) |
0.751808232 |
- |
0.095260406 Hartree |
|
|
37 |
BD(1)C10(H13) 10s(26.00%)p2.84(73.90%)d0.00(0.10%) |
1.258132295 |
- |
-0.148879039 Hartree |
|
|
38 |
BD(1)H13(C10) 13s(100.00%) |
0.746590182 |
- |
0.100114191 Hartree |
|
|
39 |
RY(1)C1 s(6.08%)p13.88(84.41%)d1.56(9.51%) |
0.003346442 |
- |
1.062368154 Hartree |
|
|
40 |
RY(2)C1 s(0.32%)p99.99(95.93%)d11.69(3.75%) |
0.002132787 |
- |
0.781381019 Hartree |
|
|
41 |
RY(3)C1 s(2.79%)p31.22(87.22%)d3.57(9.98%) |
0.001233220 |
- |
0.897578721 Hartree |
|
|
42 |
RY(4)C1 s(6.05%)p0.64(3.85%)d14.89(90.10%) |
0.000385734 |
- |
1.972300564 Hartree |
|
|
43 |
RY(5)C1 s(16.04%)p0.13(2.01%)d5.11(81.96%) |
0.000369097 |
- |
2.000618613 Hartree |
|
|
44 |
RY(6)C1 s(22.79%)p0.05(1.21%)d3.34(76.01%) |
0.000212838 |
- |
1.949029566 Hartree |
|
|
45 |
RY(7)C1 s(14.49%)p0.17(2.52%)d5.73(82.99%) |
0.000173638 |
- |
2.284632668 Hartree |
|
|
46 |
RY(8)C1 s(34.79%)p0.08(2.67%)d1.80(62.54%) |
0.000114535 |
- |
2.604243672 Hartree |
|
|
47 |
RY(9)C1 s(22.34%)p0.88(19.61%)d2.60(58.05%) |
0.000073474 |
- |
1.704515739 Hartree |
|
|
48 |
RY(10)C1 s(74.29%)p0.01(0.85%)d0.33(24.86%) |
0.000003998 |
- |
3.309883582 Hartree |
|
|
49 |
RY(1)C2 s(0.08%)p99.99(89.53%)d99.99(10.40%) |
0.002356573 |
- |
0.896975822 Hartree |
|
|
50 |
RY(2)C2 s(7.33%)p11.17(81.91%)d1.47(10.76%) |
0.001938501 |
- |
0.925326972 Hartree |
|
|
51 |
RY(3)C2 s(66.91%)p0.30(20.05%)d0.19(13.04%) |
0.000403455 |
- |
1.358463372 Hartree |
|
|
52 |
RY(4)C2 s(18.10%)p4.34(78.65%)d0.18(3.25%) |
0.000081993 |
- |
0.911265259 Hartree |
|
|
53 |
RY(5)C2 s(0.56%)p11.94(6.66%)d99.99(92.78%) |
0.000017709 |
- |
1.783461335 Hartree |
|
|
54 |
RY(6)C2 s(2.90%)p1.32(3.81%)d32.21(93.29%) |
0.000012002 |
- |
1.791480987 Hartree |
|
|
55 |
RY(7)C2 s(12.16%)p0.62(7.51%)d6.61(80.33%) |
0.000003015 |
- |
2.180038030 Hartree |
|
|
56 |
RY(8)C2 s(88.87%)p0.04(3.84%)d0.08(7.29%) |
0.000000451 |
- |
3.612197295 Hartree |
|
|
57 |
RY(9)C2 s(0.01%)p1.00(5.56%)d16.99(94.43%) |
0.000001338 |
- |
2.049793346 Hartree |
|
|
58 |
RY(10)C2 s(3.13%)p0.88(2.76%)d30.11(94.12%) |
0.000002113 |
- |
2.122250311 Hartree |
|
|
59 |
RY(1)H3 s(100.00%) |
0.000868160 |
- |
0.659106408 Hartree |
|
|
60 |
RY(1)H4 s(100.00%) |
0.001203845 |
- |
0.664356492 Hartree |
|
|
61 |
RY(1)H5 s(100.00%) |
0.000755462 |
- |
0.657527451 Hartree |
|
|
62 |
RY(1)C6 s(2.60%)p34.79(90.48%)d2.66(6.91%) |
0.002734102 |
- |
0.853152887 Hartree |
|
|
63 |
RY(2)C6 s(5.16%)p16.53(85.27%)d1.86(9.58%) |
0.002220297 |
- |
0.899168186 Hartree |
|
|
64 |
RY(3)C6 s(53.90%)p0.62(33.61%)d0.23(12.49%) |
0.000406628 |
- |
1.246637547 Hartree |
|
|
65 |
RY(4)C6 s(30.19%)p2.14(64.53%)d0.18(5.29%) |
0.000124947 |
- |
1.012601500 Hartree |
|
|
66 |
RY(5)C6 s(0.51%)p16.49(8.47%)d99.99(91.01%) |
0.000018932 |
- |
1.879555214 Hartree |
|
|
67 |
RY(6)C6 s(5.07%)p0.37(1.86%)d18.34(93.06%) |
0.000008611 |
- |
1.883439337 Hartree |
|
|
68 |
RY(7)C6 s(3.29%)p1.94(6.37%)d27.49(90.35%) |
0.000006383 |
- |
1.880215636 Hartree |
|
|
69 |
RY(8)C6 s(12.66%)p0.06(0.74%)d6.84(86.60%) |
0.000003314 |
- |
2.377908891 Hartree |
|
|
70 |
RY(9)C6 s(62.25%)p0.04(2.70%)d0.56(35.05%) |
0.000000629 |
- |
3.291929012 Hartree |
|
|
71 |
RY(10)C6 s(24.40%)p0.26(6.25%)d2.84(69.34%) |
0.000001369 |
- |
2.368779466 Hartree |
|
|
72 |
RY(1)H7 s(100.00%) |
0.001068881 |
- |
0.679210322 Hartree |
|
|
73 |
RY(1)H8 s(100.00%) |
0.000754265 |
- |
0.665820751 Hartree |
|
|
74 |
RY(1)H9 s(100.00%) |
0.001166607 |
- |
0.674279448 Hartree |
|
|
75 |
RY(1)C10 s(0.10%)p99.99(84.86%)d99.99(15.03%) |
0.003479356 |
- |
0.895001534 Hartree |
|
|
76 |
RY(2)C10 s(2.88%)p29.23(84.18%)d4.50(12.94%) |
0.003318125 |
- |
0.860103781 Hartree |
|
|
77 |
RY(3)C10 s(3.17%)p25.22(79.84%)d5.37(17.00%) |
0.002149994 |
- |
0.893403399 Hartree |
|
|
78 |
RY(4)C10 s(71.80%)p0.10(7.17%)d0.29(21.02%) |
0.000764229 |
- |
1.411093390 Hartree |
|
|
79 |
RY(5)C10 s(3.58%)p0.84(2.99%)d26.12(93.43%) |
0.000593821 |
- |
2.056773581 Hartree |
|
|
80 |
RY(6)C10 s(15.23%)p0.73(11.17%)d4.83(73.60%) |
0.000205446 |
- |
1.803284504 Hartree |
|
|
81 |
RY(7)C10 s(10.67%)p1.42(15.20%)d6.95(74.13%) |
0.000034963 |
- |
1.987536401 Hartree |
|
|
82 |
RY(8)C10 s(3.50%)p2.58(9.03%)d25.00(87.47%) |
0.000012158 |
- |
1.805265167 Hartree |
|
|
83 |
RY(9)C10 s(0.40%)p7.57(3.06%)d99.99(96.53%) |
0.000005745 |
- |
1.899987890 Hartree |
|
|
84 |
RY(10)C10 s(88.69%)p0.03(2.93%)d0.09(8.38%) |
0.000001412 |
- |
3.766201868 Hartree |
|
|
85 |
RY(1)Cl11 s(0.34%)p99.99(50.12%)d99.99(49.54%) |
0.001981104 |
- |
0.663183640 Hartree |
|
|
86 |
RY(2)Cl11 s(0.51%)p94.83(48.00%)d99.99(51.49%) |
0.001842131 |
- |
0.686819644 Hartree |
|
|
87 |
RY(3)Cl11 s(26.67%)p1.72(45.95%)d1.03(27.38%) |
0.000626215 |
- |
0.556343885 Hartree |
|
|
88 |
RY(4)Cl11 s(0.28%)p34.56(9.68%)d99.99(90.04%) |
0.000035547 |
- |
0.877180568 Hartree |
|
|
89 |
RY(5)Cl11 s(6.31%)p4.15(26.17%)d10.69(67.51%) |
0.000021543 |
- |
0.849254200 Hartree |
|
|
90 |
RY(6)Cl11 s(49.57%)p0.21(10.45%)d0.81(39.99%) |
0.000007459 |
- |
0.942140179 Hartree |
|
|
91 |
RY(7)Cl11 s(0.86%)p32.19(27.57%)d83.57(71.57%) |
0.000001934 |
- |
0.918441065 Hartree |
|
|
92 |
RY(8)Cl11 s(12.05%)p3.60(43.43%)d3.69(44.51%) |
0.000002353 |
- |
0.746802747 Hartree |
|
|
93 |
RY(9)Cl11 s(23.53%)p1.37(32.12%)d1.88(44.35%) |
0.000000824 |
- |
1.491064263 Hartree |
|
|
94 |
RY(10)Cl11 s(79.74%)p0.09(7.13%)d0.16(13.14%) |
0.000000108 |
- |
3.584420988 Hartree |
|
|
95 |
RY(1)H12 s(100.00%) |
0.002133695 |
- |
0.626899404 Hartree |
|
|
96 |
RY(1)H13 s(100.00%) |
0.001718502 |
- |
0.625253594 Hartree |
|
|
97 |
RY(1)H14 s(100.00%) |
0.002431144 |
- |
0.653283312 Hartree |
|
|