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sfBSE/output/H2/SF-BSE/h2_sf_bse_36.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000108 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.606120 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 4.2518837823
------------------
Nuclear repulsion energy = 0.2351898714
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.147 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9812966772 | -0.6420587316 | 1.000000 |
| 2 | -0.9930593377 | -0.6379109445 | 0.018639 |
| 3 | -0.9944580727 | -0.6357466424 | 0.006568 |
| 4 | -0.9946360431 | -0.6348770271 | 0.002292 |
| 5 | -0.9946596967 | -0.6345409247 | 0.000859 |
| 6 | -0.9946629351 | -0.6344117535 | 0.000326 |
| 7 | -0.9946633895 | -0.6343621181 | 0.000125 |
| 8 | -0.9946634549 | -0.6343430343 | 0.000049 |
| 9 | -0.9946634645 | -0.6343356930 | 0.000019 |
| 10 | -0.9946634660 | -0.6343328678 | 0.000008 |
| 11 | -0.9946634662 | -0.6343317801 | 0.000003 |
| 12 | -0.9946634663 | -0.6343313613 | 0.000001 |
| 13 | -0.9946634663 | -0.6343312000 | 0.000001 |
| 14 | -0.9946634663 | -0.6343311379 | 0.000000 |
| 15 | -0.9946634663 | -0.6343311139 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4578663622 au
One-electron a energy: -1.4578663622 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0270020842 au
Kinetic a energy: 1.0270020842 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4848684464 au
Potential a energy: -2.4848684464 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2280130245 au
Two-electron aa energy: 0.2280130245 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8623441384 au
Hartree aa energy: 0.8623441384 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6343311139 au
Exchange a energy: -0.6343311139 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2298533377 au
Nuclear repulsion: 0.2351898714 au
UHF energy: -0.9946634663 au
-------------------------------------------------
UHF HOMO a energy: -12.562004 eV
UHF LUMO a energy: 6.627833 eV
UHF HOMOa-LUMOa gap: 19.189838 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.526112 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69157078 0.74962628 0.07447600 -0.06023244 0.00000000
2 0.00500945 -0.00248968 0.16965152 -0.18824313 0.00000000
3 0.00519137 0.00124775 -1.88873703 1.90087346 0.00000000
4 0.02922431 0.02958676 1.26919317 -1.85706136 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.15737240
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.47828722
7 0.00068678 0.00000494 -0.05860750 -0.01714975 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.56819394
9 0.00000000 0.00000000 0.00000000 0.00000000 1.72685874
10 -0.00473464 -0.00290253 0.21181032 0.07089025 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.31570827
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.95950265
13 -0.00395565 -0.00497374 -0.13826147 -0.03220369 0.00000000
14 -0.00054848 0.00050933 0.01811082 -0.01654947 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00067565
17 -0.00054848 0.00050933 0.01811082 -0.01654947 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00205343
19 -0.00039843 0.00046679 0.01681284 -0.01520898 0.00000000
20 0.00038047 0.00089902 0.19776003 -0.19463901 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00400578
23 0.00038047 0.00089902 0.19776003 -0.19463901 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01217441
25 -0.00137050 -0.00006017 0.19676759 -0.20373198 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.22931617
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.31168068
28 0.00070608 0.00021942 -0.03980300 -0.01264193 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.10255331
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.10275856
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.69693919
33 0.00070608 0.00021942 -0.03980300 -0.01264193 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.31230448
35 0.00141243 0.00049012 -0.08546372 -0.02663866 0.00000000
36 -0.69157160 -0.74962579 0.07447649 0.06023231 0.00000000
37 0.00500944 0.00248968 0.16965227 0.18824244 0.00000000
38 0.00519122 -0.00124807 -1.88874455 -1.90086582 0.00000000
39 0.02922472 -0.02958637 1.26920057 1.85705628 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.15737233
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.47828702
42 -0.00068676 0.00000502 0.05860746 -0.01714996 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.56819371
44 0.00000000 0.00000000 0.00000000 0.00000000 1.72685803
45 0.00473460 -0.00290282 -0.21181013 0.07089101 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.31570812
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.95950219
48 0.00395575 -0.00497348 0.13826141 -0.03220421 0.00000000
49 -0.00054848 -0.00050933 0.01811089 0.01654939 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00067565
52 -0.00054848 -0.00050933 0.01811089 0.01654939 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00205343
54 -0.00039842 -0.00046679 0.01681290 0.01520891 0.00000000
55 0.00038048 -0.00089899 0.19776080 0.19463821 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00400579
58 0.00038048 -0.00089899 0.19776080 0.19463821 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01217441
60 -0.00137049 0.00006019 0.19676840 0.20373118 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.22931607
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.31168055
63 -0.00070607 0.00021947 0.03980297 -0.01264208 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.10255327
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.10275852
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.69693891
68 -0.00070607 0.00021947 0.03980297 -0.01264208 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.31230436
70 -0.00141241 0.00049024 0.08546365 -0.02663896 0.00000000
6 7 8 9 10
1 0.00000000 0.13274683 0.00000000 0.00000000 0.28330662
2 0.00000000 -0.02850562 0.00000000 0.00000000 0.08245587
3 0.00000000 0.18485623 0.00000000 0.00000000 -0.79694384
4 0.00000000 -0.13886266 0.00000000 0.00000000 0.81642270
5 0.47828722 0.00000000 0.21323726 -0.47118297 0.00000000
6 -0.15737240 0.00000000 0.47118297 0.21323726 0.00000000
7 0.00000000 -0.40804395 0.00000000 0.00000000 0.60497594
8 -1.72685874 0.00000000 -0.76930360 1.69990349 0.00000000
9 0.56819394 0.00000000 -1.69990349 -0.76930360 0.00000000
10 0.00000000 1.45661457 0.00000000 0.00000000 -2.20132941
11 0.95950265 0.00000000 0.45506684 -1.00554541 0.00000000
12 -0.31570827 0.00000000 1.00554541 0.45506684 0.00000000
13 0.00000000 -0.87003493 0.00000000 0.00000000 1.48468568
14 0.00000000 0.00192573 0.00000000 0.00000000 0.00645185
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00205343 0.00000000 0.00115755 -0.00255779 0.00000000
17 0.00000000 0.00192573 0.00000000 0.00000000 0.00645185
18 0.00067565 0.00000000 0.00255779 0.00115755 0.00000000
19 0.00000000 -0.00565620 0.00000000 0.00000000 0.00821627
20 0.00000000 -0.02751199 0.00000000 0.00000000 0.08956096
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01217441 0.00000000 -0.00663797 0.01466770 0.00000000
23 0.00000000 -0.02751199 0.00000000 0.00000000 0.08956096
24 -0.00400578 0.00000000 -0.01466770 -0.00663797 0.00000000
25 0.00000000 -0.00356876 0.00000000 0.00000000 0.05696576
26 0.69693919 0.00000000 0.30951077 -0.68391521 0.00000000
27 -0.10255331 0.00000000 0.30585618 0.13841742 0.00000000
28 0.00000000 -0.26814988 0.00000000 0.00000000 0.38520737
29 0.31168068 0.00000000 0.13841742 -0.30585618 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.31230448 0.00000000 0.13807052 -0.30508965 0.00000000
32 -0.22931617 0.00000000 0.68391521 0.30951077 0.00000000
33 0.00000000 -0.26814988 0.00000000 0.00000000 0.38520737
34 -0.10275856 0.00000000 0.30508965 0.13807052 0.00000000
35 0.00000000 -0.59155229 0.00000000 0.00000000 0.86971044
36 0.00000000 0.13274700 0.00000000 0.00000000 -0.28330668
37 0.00000000 -0.02850565 0.00000000 0.00000000 -0.08245594
38 0.00000000 0.18485635 0.00000000 0.00000000 0.79694429
39 0.00000000 -0.13886265 0.00000000 0.00000000 -0.81642281
40 0.47828702 0.00000000 -0.21323737 0.47118321 0.00000000
41 -0.15737233 0.00000000 -0.47118321 -0.21323737 0.00000000
42 0.00000000 0.40804392 0.00000000 0.00000000 0.60497601
43 -1.72685803 0.00000000 0.76930399 -1.69990436 0.00000000
44 0.56819371 0.00000000 1.69990436 0.76930399 0.00000000
45 0.00000000 -1.45661445 0.00000000 0.00000000 -2.20132966
46 0.95950219 0.00000000 -0.45506704 1.00554585 0.00000000
47 -0.31570812 0.00000000 -1.00554585 -0.45506704 0.00000000
48 0.00000000 0.87003481 0.00000000 0.00000000 1.48468580
49 0.00000000 0.00192573 0.00000000 0.00000000 -0.00645185
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00205343 0.00000000 0.00115755 -0.00255779 0.00000000
52 0.00000000 0.00192573 0.00000000 0.00000000 -0.00645185
53 -0.00067565 0.00000000 0.00255779 0.00115755 0.00000000
54 0.00000000 -0.00565620 0.00000000 0.00000000 -0.00821627
55 0.00000000 -0.02751201 0.00000000 0.00000000 -0.08956101
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01217441 0.00000000 -0.00663797 0.01466769 0.00000000
58 0.00000000 -0.02751201 0.00000000 0.00000000 -0.08956101
59 0.00400579 0.00000000 -0.01466769 -0.00663797 0.00000000
60 0.00000000 -0.00356878 0.00000000 0.00000000 -0.05696582
61 0.69693891 0.00000000 -0.30951092 0.68391555 0.00000000
62 -0.10255327 0.00000000 -0.30585633 -0.13841749 0.00000000
63 0.00000000 0.26814986 0.00000000 0.00000000 0.38520741
64 0.31168055 0.00000000 -0.13841749 0.30585633 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.31230436 0.00000000 -0.13807059 0.30508980 0.00000000
67 -0.22931607 0.00000000 -0.68391555 -0.30951092 0.00000000
68 0.00000000 0.26814986 0.00000000 0.00000000 0.38520741
69 -0.10275852 0.00000000 -0.30508980 -0.13807059 0.00000000
70 0.00000000 0.59155225 0.00000000 0.00000000 0.86971053
11 12 13 14 15
1 1.99676651 2.00122734 0.00000000 0.00000000 0.45793449
2 0.87856893 1.02890505 0.00000000 0.00000000 0.04974576
3 -4.54581120 -4.99978703 0.00000000 0.00000000 -0.76015110
4 0.37872767 0.65535553 0.00000000 0.00000000 0.05104864
5 0.00000000 0.00000000 -1.40337697 -0.46994013 0.00000000
6 0.00000000 0.00000000 0.46994013 -1.40337697 0.00000000
7 0.16828768 -0.17953810 0.00000000 0.00000000 -1.33248804
8 0.00000000 0.00000000 5.32826491 1.78424299 0.00000000
9 0.00000000 0.00000000 -1.78424299 5.32826491 0.00000000
10 -0.61859194 0.67090735 0.00000000 0.00000000 4.96855430
11 0.00000000 0.00000000 -0.95489025 -0.31975817 0.00000000
12 0.00000000 0.00000000 0.31975817 -0.95489025 0.00000000
13 0.20736508 -0.31078948 0.00000000 0.00000000 -0.90739653
14 0.03819771 0.04339987 0.00000000 0.00000000 0.05894773
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.02646864 0.00886339 0.00000000
17 0.03819771 0.04339987 0.00000000 0.00000000 0.05894773
18 0.00000000 0.00000000 -0.00886339 0.02646864 0.00000000
19 0.04580829 0.03531477 0.00000000 0.00000000 -0.07849768
20 0.66274456 0.69725337 0.00000000 0.00000000 -0.18482409
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.17832857 -0.05971578 0.00000000
23 0.66274456 0.69725337 0.00000000 0.00000000 -0.18482409
24 0.00000000 0.00000000 0.05971578 -0.17832857 0.00000000
25 0.60445443 0.77310248 0.00000000 0.00000000 0.68692517
26 0.00000000 0.00000000 -2.07573215 -0.69508754 0.00000000
27 0.00000000 0.00000000 0.31085260 -0.92829564 0.00000000
28 0.11005566 -0.11277656 0.00000000 0.00000000 -0.90168759
29 0.00000000 0.00000000 -0.92829564 -0.31085260 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.93171174 -0.31199653 0.00000000
32 0.00000000 0.00000000 0.69508754 -2.07573215 0.00000000
33 0.11005566 -0.11277656 0.00000000 0.00000000 -0.90168759
34 0.00000000 0.00000000 0.31199653 -0.93171174 0.00000000
35 0.24696052 -0.25887877 0.00000000 0.00000000 -1.97329628
36 1.99676660 -2.00122711 0.00000000 0.00000000 0.45793463
37 0.87856901 -1.02890498 0.00000000 0.00000000 0.04974584
38 -4.54581165 4.99978669 0.00000000 0.00000000 -0.76015144
39 0.37872771 -0.65535551 0.00000000 0.00000000 0.05104889
40 0.00000000 0.00000000 -1.40337586 -0.46993976 0.00000000
41 0.00000000 0.00000000 0.46993976 -1.40337586 0.00000000
42 -0.16828763 -0.17953814 0.00000000 0.00000000 1.33248716
43 0.00000000 0.00000000 5.32826063 1.78424156 0.00000000
44 0.00000000 0.00000000 -1.78424156 5.32826063 0.00000000
45 0.61859174 0.67090747 0.00000000 0.00000000 -4.96855092
46 0.00000000 0.00000000 -0.95488935 -0.31975787 0.00000000
47 0.00000000 0.00000000 0.31975787 -0.95488935 0.00000000
48 -0.20736496 -0.31078952 0.00000000 0.00000000 0.90739568
49 0.03819771 -0.04339987 0.00000000 0.00000000 0.05894773
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.02646865 -0.00886339 0.00000000
52 0.03819771 -0.04339987 0.00000000 0.00000000 0.05894773
53 0.00000000 0.00000000 0.00886339 -0.02646865 0.00000000
54 0.04580829 -0.03531477 0.00000000 0.00000000 -0.07849767
55 0.66274463 -0.69725334 0.00000000 0.00000000 -0.18482400
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.17832867 0.05971581 0.00000000
58 0.66274463 -0.69725334 0.00000000 0.00000000 -0.18482400
59 0.00000000 0.00000000 -0.05971581 0.17832867 0.00000000
60 0.60445452 -0.77310243 0.00000000 0.00000000 0.68692505
61 0.00000000 0.00000000 -2.07573050 -0.69508699 0.00000000
62 0.00000000 0.00000000 0.31085235 -0.92829490 0.00000000
63 -0.11005563 -0.11277659 0.00000000 0.00000000 0.90168702
64 0.00000000 0.00000000 -0.92829490 -0.31085235 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.93171100 -0.31199628 0.00000000
67 0.00000000 0.00000000 0.69508699 -2.07573050 0.00000000
68 -0.11005563 -0.11277659 0.00000000 0.00000000 0.90168702
69 0.00000000 0.00000000 0.31199628 -0.93171100 0.00000000
70 -0.24696044 -0.25887883 0.00000000 0.00000000 1.97329500
16 17 18 19 20
1 0.00000000 0.00000000 0.20411893 0.00000000 0.00000000
2 0.00000000 0.00000000 0.05730302 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.38361378 0.00000000 0.00000000
4 0.00000000 0.00000000 0.41152973 0.00000000 0.00000000
5 -1.09484543 1.14232376 0.00000000 0.45142786 0.13795116
6 1.14232376 1.09484543 0.00000000 0.13795116 -0.45142786
7 0.00000000 0.00000000 1.56166019 0.00000000 0.00000000
8 4.15844563 -4.33877798 0.00000000 -1.71831794 -0.52509820
9 -4.33877798 -4.15844563 0.00000000 -0.52509820 1.71831794
10 0.00000000 0.00000000 -5.99451616 0.00000000 0.00000000
11 -0.83267831 0.86878767 0.00000000 0.36539745 0.11166126
12 0.86878767 0.83267831 0.00000000 0.11166126 -0.36539745
13 0.00000000 0.00000000 1.50479700 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00367677 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01632439 0.01703230 0.00000000 0.09971992 0.03047326
17 0.00000000 0.00000000 -0.00367677 0.00000000 0.00000000
18 0.01703230 0.01632439 0.00000000 0.03047326 -0.09971992
19 0.00000000 0.00000000 0.01620161 0.00000000 0.00000000
20 0.00000000 0.00000000 0.08388445 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.11653220 -0.12158566 0.00000000 -0.69958505 -0.21378515
23 0.00000000 0.00000000 0.08388445 0.00000000 0.00000000
24 -0.12158566 -0.11653220 0.00000000 -0.21378515 0.69958505
25 0.00000000 0.00000000 -0.12795524 0.00000000 0.00000000
26 -1.61565807 1.68572161 0.00000000 0.66842250 0.20426223
27 0.75387762 0.72254425 0.00000000 0.09134885 -0.29892763
28 0.00000000 0.00000000 1.01145236 0.00000000 0.00000000
29 -0.72254425 0.75387762 0.00000000 0.29892763 0.09134885
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.72138240 0.75266538 0.00000000 0.29251590 0.08938950
32 1.68572161 1.61565807 0.00000000 0.20426223 -0.66842250
33 0.00000000 0.00000000 1.01145236 0.00000000 0.00000000
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51 0.01839586 -0.01075853 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.03556123 -3.49288544 3.54188577
53 -0.01075853 -0.01839586 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.00720347 -3.26127398 3.39592662
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57 -0.01969553 0.01151863 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.00720347 -3.26127398 3.39592662
59 0.01151863 0.01969553 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.01453062 -3.29243749 3.30930846
61 3.16817817 -1.85286018 0.00000000 0.00000000 0.00000000
62 -0.82862426 -1.41685235 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.80468004 -0.00965515 0.03630819
64 1.41685235 -0.82862426 0.00000000 0.00000000 0.00000000
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66 1.42474480 -0.83324004 0.00000000 0.00000000 0.00000000
67 -1.85286018 -3.16817817 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.80468004 -0.00965515 0.03630819
69 -0.83324004 -1.42474480 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.01470974 -0.03155325 0.09075069
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49992890 0.54884275 -0.05079440 0.07267111 0.00000000
2 -0.00413827 0.02907062 -0.24941105 -0.27576273 0.00000000
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19 -0.00543349 0.00653984 -0.01762744 -0.01578146 0.00000000
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60 -0.04819960 -0.06806403 -0.23341881 0.23918125 0.00000000
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6 7 8 9 10
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5 0.25058514 0.00000000 -0.19760382 0.53007288 0.00000000
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36 0.00000000 -0.08224131 0.00000000 0.00000000 0.25463688
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11 12 13 14 15
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16 17 18 19 20
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61 62 63 64 65
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54 -0.06967087 -0.41145647 -0.38462912 0.00000000 0.00000000
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58 0.28988299 0.62926922 0.72474040 0.00000000 0.00000000
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60 0.24117399 0.66764255 0.63253148 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -3.40659924 -1.01588657
62 0.00000000 0.00000000 0.00000000 0.45431829 -1.52347749
63 1.49069152 -0.54073728 -0.11150748 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.52347749 -0.45431829
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 1.01588657 -3.40659924
68 1.49069152 -0.54073728 -0.11150748 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.45266288 -1.51792636
70 3.36822483 -1.22847126 -0.21433984 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 0.00000000 0.00034970 26.17012687 26.53950189
3 0.00000000 0.00000000 0.11666768 31.78695612 32.68827041
4 0.00000000 0.00000000 0.22065145 15.23613183 15.31624784
5 -0.84689962 0.54564905 0.00000000 0.00000000 0.00000000
6 0.54564905 0.84689962 0.00000000 0.00000000 0.00000000
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26 -3.06848162 1.97699236 0.00000000 0.00000000 0.00000000
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31 -1.37987290 0.88903846 0.00000000 0.00000000 0.00000000
32 1.97699236 3.06848162 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.79461934 0.00969708 0.03636133
34 0.88903846 1.37987290 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.99246472 0.03163310 0.09087050
36 0.00000000 0.00000000 0.27877800 -53.97206243 55.00540143
37 0.00000000 0.00000000 -0.00035002 26.17011906 -26.53950959
38 0.00000000 0.00000000 -0.11666846 31.78694649 -32.68827976
39 0.00000000 0.00000000 -0.22065179 15.23612732 -15.31625233
40 0.84690605 -0.54565319 0.00000000 0.00000000 0.00000000
41 -0.54565319 -0.84690605 0.00000000 0.00000000 0.00000000
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43 -5.50854341 3.54910004 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -7.31905892 0.10831547 -0.16885099
46 0.43266638 -0.27876267 0.00000000 0.00000000 0.00000000
47 -0.27876267 -0.43266638 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.70087698 0.00555047 0.08314243
49 0.00000000 0.00000000 -0.03770727 -3.49278425 3.54178110
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.01770817 -0.01140920 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.03770727 -3.49278425 3.54178110
53 -0.01140920 -0.01770817 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.05863349 -3.50345246 3.56371819
55 0.00000000 0.00000000 0.01023083 -3.26103721 3.39570292
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01896208 0.01221708 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01023083 -3.26103721 3.39570292
59 0.01221708 0.01896208 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.01139432 -3.29219696 3.30910006
61 3.06850607 -1.97700811 0.00000000 0.00000000 0.00000000
62 -0.88414491 -1.37227763 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.79462095 -0.00969708 0.03636133
64 1.37227763 -0.88414491 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.37988380 -0.88904548 0.00000000 0.00000000 0.00000000
67 -1.97700811 -3.06850607 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.79462095 -0.00969708 0.03636133
69 -0.88904548 -1.37988380 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.99246836 -0.03163308 0.09087052
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.54019515
2 -0.46164514
3 0.24356839
4 0.25826573
5 0.42531224
6 0.42531224
7 0.42740543
8 0.53958003
9 0.53958003
10 0.76588101
11 1.09191327
12 1.17459099
13 1.79364108
14 1.79364108
15 1.84055620
16 1.84540550
17 1.84540550
18 1.90408896
19 1.99789126
20 1.99789126
21 2.00695036
22 2.05718852
23 2.05718852
24 2.07931276
25 2.07931276
26 2.20531488
27 2.20531488
28 2.66000468
29 3.08824430
30 3.09025939
31 4.36001048
32 4.41647873
33 4.41647873
34 4.46850108
35 4.46850108
36 4.69978669
37 6.03851640
38 6.04868611
39 6.04868611
40 6.05473670
41 6.05473670
42 6.05647484
43 6.05647484
44 6.05659329
45 6.05659329
46 6.05734285
47 6.05734285
48 6.07149076
49 6.07149076
50 6.13133748
51 8.03083130
52 8.06594092
53 8.06594092
54 8.11608635
55 8.11608635
56 8.13094375
57 8.13094375
58 8.20834894
59 8.20834894
60 8.55352827
61 9.62713318
62 9.66559873
63 9.66752140
64 9.69177310
65 9.69177310
66 9.72497269
67 9.72497269
68 9.89160252
69 22.26401891
70 22.91539592
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01933426
2 0.09554108
3 0.34071462
4 0.37017673
5 0.49224482
6 0.49224482
7 0.52037427
8 0.60747716
9 0.60747716
10 0.82904225
11 1.19833201
12 1.26221913
13 1.86468510
14 1.86468510
15 1.89096327
16 1.91296945
17 1.91296945
18 1.97501818
19 2.04475261
20 2.04475261
21 2.06830592
22 2.10254624
23 2.10254624
24 2.12451467
25 2.12451467
26 2.25066784
27 2.25066784
28 2.70360091
29 3.16398970
30 3.16477325
31 4.40870131
32 4.46566508
33 4.46566508
34 4.51706538
35 4.51706538
36 4.74696791
37 6.07109508
38 6.08108820
39 6.08108820
40 6.08694237
41 6.08694237
42 6.08863024
43 6.08863024
44 6.08874489
45 6.08874489
46 6.08946970
47 6.08946970
48 6.10350053
49 6.10350053
50 6.16329459
51 8.07652374
52 8.11133051
53 8.11133051
54 8.16104537
55 8.16104537
56 8.17577405
57 8.17577405
58 8.25263250
59 8.25263250
60 8.59553725
61 9.67511161
62 9.72694271
63 9.72828936
64 9.73572103
65 9.73572103
66 9.76855635
67 9.76855635
68 9.93369798
69 22.27639794
70 22.92786211
Total CPU time for UHF = 1.196 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.520 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.722221 | 19.652622 |
| 2 | 0.737066 | 20.056600 |
| 3 | 0.814418 | 22.161440 |
| 4 | 0.821090 | 22.343004 |
| 5 | 0.909117 | 24.738331 |
| 6 | 0.909117 | 24.738331 |
| 7 | 0.925838 | 25.193333 |
| 8 | 0.981020 | 26.694922 |
| 9 | 0.981020 | 26.694922 |
| 10 | 1.010420 | 27.494925 |
| 11 | 1.060505 | 28.857813 |
| 12 | 1.060505 | 28.857813 |
| 13 | 1.111826 | 30.254319 |
| 14 | 1.111826 | 30.254319 |
| 15 | 1.266142 | 34.453483 |
| 16 | 1.333058 | 36.274362 |
| 17 | 1.591505 | 43.307056 |
| 18 | 1.636702 | 44.536921 |
| 19 | 1.709659 | 46.522177 |
| 20 | 1.756883 | 47.807229 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.699459 0.526112| 0.107589 -0.848361| 0.961486 0.980454| -14.596014 -0.305667|
| 2| -12.562004 2.599805| 0.004271 -0.790691| 0.964595 0.981462| -12.557885 1.823772|
| 3| 6.627833 9.271317| -0.155902 -0.860347| 0.994228 0.973740| 6.472831 8.433563|
| 4| 7.027768 10.073022| -0.136199 -1.073850| 0.994835 0.966956| 6.892273 9.034656|
| 5| 11.573336 13.394664| -0.313755 -0.593578| 0.989698 0.978928| 11.262813 12.813594|
| 6| 11.573336 13.394664| -0.313755 -0.593578| 0.989698 0.978928| 11.262813 12.813594|
| 7| 11.630294 14.160105| -0.416434 -0.812710| 0.986401 0.971079| 11.219523 13.370899|
| 8| 14.682721 16.530296| -0.347585 -0.658962| 0.988712 0.973074| 14.339059 15.889077|
| 9| 14.682721 16.530296| -0.347585 -0.658962| 0.988712 0.973074| 14.339059 15.889077|
| 10| 20.840684 22.559389| -0.477165 -1.173744| 0.981509 0.419231| 20.372341 22.067319|
| 11| 29.712474 32.608275| -0.193901 1.518107| 0.367671 0.083657| 29.641182 32.735275|
| 12| 31.962249 34.346732| -0.240900 -1.510857| 0.289823 0.186433| 31.892430 34.065059|
| 13| 48.807460 50.740666| -0.761863 -0.917774| 0.930322 0.913340| 48.098681 49.902426|
| 14| 48.807460 50.740666| -0.761863 -0.917774| 0.930322 0.913340| 48.098681 49.902426|
| 15| 50.084085 51.455731| -0.467610 -0.441598| 0.715460 0.856069| 49.749529 51.077693|
| 16| 50.216041 52.054550| -0.593280 -0.747190| 0.665423 0.659284| 49.821259 51.561939|
| 17| 50.216041 52.054550| -0.593280 -0.747190| 0.665423 0.659284| 49.821259 51.561939|
| 18| 51.812900 53.742982| -1.111664 -1.265614| 0.776342 0.826078| 50.949868 52.697486|
| 19| 54.365390 55.640553| -0.277398 -0.351902| 0.877429 0.854841| 54.121993 55.339732|
| 20| 54.365390 55.640553| -0.277398 -0.351902| 0.877429 0.854841| 54.121993 55.339732|
| 21| 54.611901 56.281471| -0.862913 -0.877489| 0.743907 0.810721| 53.969974 55.570072|
| 22| 55.978951 57.213197| -0.561668 -0.661017| 0.952619 0.947570| 55.443895 56.586838|
| 23| 55.978951 57.213197| -0.561668 -0.661017| 0.952619 0.947570| 55.443895 56.586838|
| 24| 56.580982 57.810989| -0.579543 -0.680672| 0.951310 0.946031| 56.029657 57.167053|
| 25| 56.580982 57.810989| -0.579543 -0.680672| 0.951310 0.946031| 56.029657 57.167053|
| 26| 60.009675 61.243792| -0.896104 -0.865375| 0.701606 0.611501| 59.380962 60.714614|
| 27| 60.009675 61.243792| -0.896104 -0.865375| 0.701606 0.611501| 59.380962 60.714614|
| 28| 72.382414 73.568728| -2.825289 -2.737083| 0.196458 0.175278| 71.827365 73.088978|
| 29| 84.035408 86.096545| -0.200015 0.610394| 0.419148 0.218697| 83.951572 86.230037|
| 30| 84.090241 86.117867| -0.093784 -0.136561| 0.613853 0.448698| 84.032671 86.056592|
| 31| 118.641928 119.966873| 0.855876 -1.230782| 0.115170 0.331213| 118.740499 119.559222|
| 32| 120.178508 121.516936| -0.603164 -0.634238| 0.823635 0.841839| 119.681721 120.983010|
| 33| 120.178508 121.516936| -0.603164 -0.634238| 0.823635 0.841839| 119.681721 120.983010|
| 34| 121.594108 122.915610| -0.723175 -0.744594| 0.760414 0.776087| 121.044196 122.337740|
| 35| 121.594108 122.915610| -0.723175 -0.744594| 0.760414 0.776087| 121.044196 122.337740|
| 36| 127.887710 129.171576| -0.940319 -1.057962| 0.916867 0.896515| 127.025563 128.223097|
| 37| 164.316401 165.202912| -0.627959 -0.689569| 0.910371 0.938281| 163.744726 164.555902|
| 38| 164.593133 165.474838| -0.754043 -0.781936| 0.912681 0.946556| 163.904932 164.734692|
| 39| 164.593133 165.474838| -0.754043 -0.781936| 0.912681 0.946556| 163.904932 164.734692|
| 40| 164.757778 165.634139| -0.781182 -0.820326| 0.959237 0.957025| 164.008439 164.849066|
| 41| 164.757778 165.634139| -0.781182 -0.820326| 0.959237 0.957025| 164.008439 164.849066|
| 42| 164.805075 165.680068| -0.779609 -0.819187| 0.959916 0.957707| 164.056715 164.895527|
| 43| 164.805075 165.680068| -0.779609 -0.819187| 0.959916 0.957707| 164.056715 164.895527|
| 44| 164.808298 165.683188| -0.779551 -0.819120| 0.959902 0.957694| 164.060005 164.898721|
| 45| 164.808298 165.683188| -0.779551 -0.819120| 0.959902 0.957694| 164.060005 164.898721|
| 46| 164.828694 165.702911| -0.784063 -0.823100| 0.958986 0.956779| 164.076789 164.915386|
| 47| 164.828694 165.702911| -0.784063 -0.823100| 0.958986 0.956779| 164.076789 164.915386|
| 48| 165.213679 166.084709| -0.771421 -0.807359| 0.953717 0.949524| 164.477962 165.318102|
| 49| 165.213679 166.084709| -0.771421 -0.807359| 0.953717 0.949524| 164.477962 165.318102|
| 50| 166.842191 167.711788| -0.802095 -0.922430| 0.891102 0.770291| 166.127442 167.001249|
| 51| 218.530051 219.773405| -1.632075 -1.728072| 0.809498 0.799970| 217.208890 218.391000|
| 52| 219.485432 220.720546| -1.952944 -2.036703| 0.884963 0.881555| 217.757148 218.925080|
| 53| 219.485432 220.720546| -1.952944 -2.036703| 0.884963 0.881555| 217.757148 218.925080|
| 54| 220.849959 222.073356| -2.186841 -2.282942| 0.869982 0.863144| 218.947447 220.102848|
| 55| 220.849959 222.073356| -2.186841 -2.282942| 0.869982 0.863144| 218.947447 220.102848|
| 56| 221.254249 222.474144| -2.240165 -2.339218| 0.863478 0.856041| 219.319915 220.471677|
| 57| 221.254249 222.474144| -2.240165 -2.339218| 0.863478 0.856041| 219.319915 220.471677|
| 58| 223.360551 224.565569| -2.479810 -2.597102| 0.820780 0.807759| 221.325173 222.467737|
| 59| 223.360551 224.565569| -2.479810 -2.597102| 0.820780 0.807759| 221.325173 222.467737|
| 60| 232.753360 233.896482| -1.799676 2.187972| 0.114581 0.071623| 232.547151 234.053190|
| 61| 261.967637 263.273197| -1.818318 -1.740086| 0.908259 0.908328| 260.316133 261.692627|
| 62| 263.014338 264.683593| -2.740453 -2.751505| 0.849879 0.863558| 260.685283 262.307508|
| 63| 263.066657 264.720237| -2.472434 -2.903543| 0.877084 0.860273| 260.898125 262.222396|
| 64| 263.726579 264.922463| -1.645663 -1.714119| 0.895079 0.895301| 262.253581 263.387810|
| 65| 263.726579 264.922463| -1.645663 -1.714119| 0.895079 0.895301| 262.253581 263.387810|
| 66| 264.629986 265.815958| -1.732019 -1.782461| 0.872817 0.869424| 263.118250 264.266243|
| 67| 264.629986 265.815958| -1.732019 -1.782461| 0.872817 0.869424| 263.118250 264.266243|
| 68| 269.164214 270.309690| -1.894961 -2.003257| 0.828622 0.861261| 267.594008 268.584363|
| 69| 605.834813 606.171664| -0.826000 -0.828833| 0.973855 0.973649| 605.030409 605.364671|
| 70| 623.559684 623.898907| -2.470723 -2.456038| 0.638004 0.626540| 621.983354 622.360101|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.305667 eV
UG0W0 HOMO-LUMO gap : -0.305667 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.023427 au
RPA@UG0W0 correlation energy: -0.028764 au
GM@UG0W0 total energy : -1.049707 au
GM@UG0W0 correlation energy: -0.055043 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.008296 | 0.225758 |
| 2 | 0.024663 | 0.671123 |
| 3 | 0.304977 | 8.298848 |
| 4 | 0.325421 | 8.855164 |
| 5 | 0.445982 | 12.135796 |
| 6 | 0.449984 | 12.244690 |
| 7 | 0.567284 | 15.436576 |
| 8 | 0.567284 | 15.436576 |
| 9 | 0.598239 | 16.278916 |
| 10 | 0.598239 | 16.278916 |
| 11 | 0.603983 | 16.435223 |
| 12 | 0.619388 | 16.854413 |
| 13 | 0.637233 | 17.339983 |
| 14 | 0.668213 | 18.183005 |
| 15 | 0.810841 | 22.064112 |
| 16 | 0.810841 | 22.064112 |
| 17 | 0.847010 | 23.048306 |
| 18 | 0.847010 | 23.048306 |
| 19 | 0.975519 | 26.545235 |
| 20 | 1.041936 | 28.352524 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.225758 eV f = 0.0000 <S**2> = 0.0066
-------------------------------------------------------------
1A -> 2B = 0.452358
1A -> 4B = 0.250255
2A -> 1B = 0.805456
2A -> 3B = -0.268842
-------------------------------------------------------------
Excitation n. 2: 0.671123 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.666286
1A -> 3B = -0.245685
2A -> 2B = 0.621686
2A -> 4B = 0.312455
-------------------------------------------------------------
Excitation n. 3: 8.298848 eV f = 0.0000 <S**2> = 0.1700
-------------------------------------------------------------
1A -> 1B = 0.685336
1A -> 7B = -0.147632
2A -> 2B = -0.702048
-------------------------------------------------------------
Excitation n. 4: 8.855164 eV f = 0.0000 <S**2> = 0.2006
-------------------------------------------------------------
1A -> 2B = 0.762127
1A -> 4B = 0.235027
2A -> 1B = -0.560304
2A -> 3B = -0.113712
2A -> 7B = 0.183737
-------------------------------------------------------------
Excitation n. 5: 12.135796 eV f = 0.0000 <S**2> = 0.9685
-------------------------------------------------------------
1A -> 2B = 0.369546
1A -> 4B = -0.408892
2A -> 1B = 0.189996
2A -> 3B = 0.796692
-------------------------------------------------------------
Excitation n. 6: 12.244690 eV f = 0.0000 <S**2> = 0.9935
-------------------------------------------------------------
1A -> 1B = -0.274427
1A -> 3B = -0.538283
2A -> 2B = -0.299606
2A -> 4B = 0.723950
-------------------------------------------------------------
Excitation n. 7: 15.436576 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.406736
2A -> 5B = -0.897269
2A -> 6B = 0.156958
-------------------------------------------------------------
Excitation n. 8: 15.436576 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.406736
2A -> 5B = 0.156958
2A -> 6B = 0.897269
-------------------------------------------------------------
Excitation n. 9: 16.278916 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.176895
1A -> 6B = 0.752864
2A -> 8B = 0.625935
-------------------------------------------------------------
Excitation n. 10: 16.278916 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.752864
1A -> 6B = -0.176895
2A -> 9B = 0.625935
-------------------------------------------------------------
Excitation n. 11: 16.435223 eV f = 0.0000 <S**2> = 0.9765
-------------------------------------------------------------
1A -> 2B = -0.252288
1A -> 4B = 0.197734
1A -> 10B = 0.191578
2A -> 7B = 0.918748
-------------------------------------------------------------
Excitation n. 12: 16.854413 eV f = 0.0000 <S**2> = 0.9462
-------------------------------------------------------------
1A -> 1B = -0.101586
1A -> 3B = -0.750449
1A -> 7B = -0.308449
2A -> 2B = 0.124138
2A -> 4B = -0.556537
-------------------------------------------------------------
Excitation n. 13: 17.339983 eV f = 0.0000 <S**2> = 0.8639
-------------------------------------------------------------
1A -> 2B = -0.117291
1A -> 4B = 0.807975
1A -> 10B = -0.112812
2A -> 3B = 0.511659
2A -> 7B = -0.238018
-------------------------------------------------------------
Excitation n. 14: 18.183005 eV f = 0.0000 <S**2> = 0.9085
-------------------------------------------------------------
1A -> 3B = 0.266401
1A -> 7B = -0.883322
2A -> 2B = 0.122135
2A -> 4B = 0.201709
2A -> 10B = -0.295442
-------------------------------------------------------------
Excitation n. 15: 22.064112 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.625274
2A -> 8B = -0.746248
2A -> 9B = 0.205354
-------------------------------------------------------------
Excitation n. 16: 22.064112 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.625274
2A -> 8B = -0.205354
2A -> 9B = -0.746248
-------------------------------------------------------------
Excitation n. 17: 23.048306 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.815421
1A -> 9B = -0.405426
2A -> 5B = 0.225053
2A -> 6B = 0.343071
-------------------------------------------------------------
Excitation n. 18: 23.048306 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.405426
1A -> 9B = -0.815421
2A -> 5B = 0.343071
2A -> 6B = -0.225053
-------------------------------------------------------------
Excitation n. 19: 26.545235 eV f = 0.0000 <S**2> = 0.9980
-------------------------------------------------------------
1A -> 7B = -0.297922
1A -> 11B = 0.109230
2A -> 10B = 0.941434
-------------------------------------------------------------
Excitation n. 20: 28.352524 eV f = 0.0000 <S**2> = 0.9981
-------------------------------------------------------------
1A -> 10B = 0.958925
2A -> 7B = -0.209866
2A -> 11B = 0.141270
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9946634663
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.495 seconds
Total CPU time for QuAcK = 18.359 seconds
Reference in New Issue Copy Permalink