1 |
CR(1)C1 s(100.00%) |
1.999995212 |
-10.317783178 Hartree |
|
|
2 |
CR(1)S2 s(100.00%) |
1.999999932 |
-88.002802984 Hartree |
|
|
3 |
CR(2)S2 s(100.00%) |
1.999993256 |
-8.893432576 Hartree |
|
|
4 |
CR(3)S2 s(0.00%)p1.00(100.00%) |
1.999997665 |
-5.938409785 Hartree |
|
|
5 |
CR(4)S2 s(0.00%)p1.00(100.00%) |
1.999997665 |
-5.938409785 Hartree |
|
|
6 |
CR(5)S2 s(0.00%)p1.00(100.00%) |
1.999974990 |
-5.943574232 Hartree |
|
|
7 |
CR(1)S3 s(100.00%) |
1.999999932 |
-88.002802983 Hartree |
|
|
8 |
CR(2)S3 s(100.00%) |
1.999993256 |
-8.893432576 Hartree |
|
|
9 |
CR(3)S3 s(0.00%)p1.00(100.00%) |
1.999997665 |
-5.938409785 Hartree |
|
|
10 |
CR(4)S3 s(0.00%)p1.00(100.00%) |
1.999997665 |
-5.938409785 Hartree |
|
|
11 |
CR(5)S3 s(0.00%)p1.00(100.00%) |
1.999974990 |
-5.943574232 Hartree |
|
|
12 |
LP(1)C1 s(0.00%)p1.00(100.00%) |
1.016590883 |
-0.213576098 Hartree |
|
|
13 |
LP(2)C1 s(0.00%)p1.00(100.00%) |
1.016590883 |
-0.213576098 Hartree |
|
|
14 |
LP(1)S2 s(78.50%)p0.27(21.46%)d0.00(0.04%) |
1.980216715 |
-0.559118080 Hartree |
|
|
15 |
LP(1)S3 s(78.50%)p0.27(21.46%)d0.00(0.04%) |
1.980216715 |
-0.559118080 Hartree |
|
|
16 |
BD(1)C1(S2) 1s(49.82%)p1.00(50.00%)d0.00(0.18%) |
1.180980163 |
-0.284239351 Hartree |
|
|
17 |
BD(1)S2(C1) 2s(22.22%)p3.46(76.88%)d0.04(0.90%) |
0.832862577 |
-0.093971324 Hartree |
|
|
18 |
BD(1)C1(S3) 1s(49.82%)p1.00(50.00%)d0.00(0.18%) |
1.180980163 |
-0.284239351 Hartree |
|
|
19 |
BD(1)S3(C1) 3s(22.22%)p3.46(76.88%)d0.04(0.90%) |
0.832862577 |
-0.093971324 Hartree |
|
|
20 |
BD(1)S2(S3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.484241669 |
-0.248884417 Hartree |
|
|
21 |
BD(1)S3(S2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.484241669 |
-0.248884417 Hartree |
|
|
22 |
BD(2)S2(S3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.484241669 |
-0.248884417 Hartree |
|
|
23 |
BD(2)S3(S2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%) |
1.484241669 |
-0.248884417 Hartree |
|
|
24 |
RY(1)C1 s(0.00%)p1.00(100.00%) |
0.011182497 |
0.874465245 Hartree |
|
|
25 |
RY(2)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.003081239 |
1.750228943 Hartree |
|
|
26 |
RY(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.003081239 |
1.750228943 Hartree |
|
|
27 |
RY(4)C1 s(99.40%)p0.00(0.00%)d0.01(0.60%) |
0.000244639 |
2.104884671 Hartree |
|
|
28 |
RY(5)C1 s(95.09%)p0.00(0.00%)d0.05(4.91%) |
0.000002201 |
2.804874629 Hartree |
|
|
29 |
RY(6)C1 s(0.00%)p1.00(100.00%) |
0.000001114 |
0.576105756 Hartree |
|
|
30 |
RY(7)C1 s(0.00%)p1.00(100.00%) |
0.000001114 |
0.576105756 Hartree |
|
|
31 |
RY(8)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
1.624630100 Hartree |
|
|
32 |
RY(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
1.624630592 Hartree |
|
|
33 |
RY(10)C1 s(5.86%)p0.00(0.00%)d16.07(94.14%) |
0.000000936 |
2.414642029 Hartree |
|
|
34 |
RY(1)S2 s(0.00%)p1.00(67.87%)d0.47(32.13%) |
0.005923597 |
0.472914417 Hartree |
|
|
35 |
RY(2)S2 s(0.00%)p1.00(67.87%)d0.47(32.13%) |
0.005923597 |
0.472914417 Hartree |
|
|
36 |
RY(3)S2 s(3.30%)p27.04(89.12%)d2.30(7.58%) |
0.000162663 |
0.458053757 Hartree |
|
|
37 |
RY(4)S2 s(34.17%)p0.33(11.13%)d1.60(54.70%) |
0.000084898 |
0.672028212 Hartree |
|
|
38 |
RY(5)S2 s(63.73%)p0.01(0.47%)d0.56(35.80%) |
0.000011930 |
0.841819811 Hartree |
|
|
39 |
RY(6)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.752545489 Hartree |
|
|
40 |
RY(7)S2 s(0.00%)p1.00(32.20%)d2.11(67.80%) |
0.000000451 |
0.756058563 Hartree |
|
|
41 |
RY(8)S2 s(0.00%)p1.00(32.20%)d2.11(67.80%) |
0.000000451 |
0.756058563 Hartree |
|
|
42 |
RY(9)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.752543853 Hartree |
|
|
43 |
RY(10)S2 s(98.08%)p0.01(0.93%)d0.01(0.99%) |
0.000000132 |
3.791363584 Hartree |
|
|
44 |
RY(1)S3 s(0.00%)p1.00(67.87%)d0.47(32.13%) |
0.005923597 |
0.472914417 Hartree |
|
|
45 |
RY(2)S3 s(0.00%)p1.00(67.87%)d0.47(32.13%) |
0.005923597 |
0.472914417 Hartree |
|
|
46 |
RY(3)S3 s(3.30%)p27.04(89.12%)d2.30(7.58%) |
0.000162663 |
0.458053757 Hartree |
|
|
47 |
RY(4)S3 s(34.17%)p0.33(11.13%)d1.60(54.70%) |
0.000084898 |
0.672028212 Hartree |
|
|
48 |
RY(5)S3 s(63.73%)p0.01(0.47%)d0.56(35.80%) |
0.000011930 |
0.841819811 Hartree |
|
|
49 |
RY(6)S3 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.752545489 Hartree |
|
|
50 |
RY(7)S3 s(0.00%)p1.00(32.20%)d2.11(67.80%) |
0.000000451 |
0.756058563 Hartree |
|
|
51 |
RY(8)S3 s(0.00%)p1.00(32.20%)d2.11(67.80%) |
0.000000451 |
0.756058563 Hartree |
|
|
52 |
RY(9)S3 s(0.00%)p0.00(0.00%)d1.00(100.00%) |
0.000000000 |
0.752543853 Hartree |
|
|
53 |
RY(10)S3 s(98.08%)p0.01(0.93%)d0.01(0.99%) |
0.000000132 |
3.791363584 Hartree |
|
|