sfBSE/output/H2/SF-BSE/h2_sf_bse_26.out

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2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.564014 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 3.3070207196
------------------
Nuclear repulsion energy = 0.3023869775
------------------
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 = 1.249 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9633340226 | -0.6710198682 | 1.000000 |
| 2 | -0.9780474579 | -0.6555556530 | 0.024686 |
| 3 | -0.9797968738 | -0.6494769681 | 0.008943 |
| 4 | -0.9800288041 | -0.6472088140 | 0.003334 |
| 5 | -0.9800632333 | -0.6463695415 | 0.001284 |
| 6 | -0.9800689250 | -0.6460585394 | 0.000511 |
| 7 | -0.9800699549 | -0.6459428866 | 0.000210 |
| 8 | -0.9800701541 | -0.6458997171 | 0.000089 |
| 9 | -0.9800701944 | -0.6458835467 | 0.000039 |
| 10 | -0.9800702027 | -0.6458774704 | 0.000017 |
| 11 | -0.9800702045 | -0.6458751806 | 0.000008 |
| 12 | -0.9800702049 | -0.6458743156 | 0.000004 |
| 13 | -0.9800702049 | -0.6458739880 | 0.000002 |
| 14 | -0.9800702050 | -0.6458738638 | 0.000001 |
| 15 | -0.9800702050 | -0.6458738166 | 0.000000 |
| 16 | -0.9800702050 | -0.6458737986 | 0.000000 |
| 17 | -0.9800702050 | -0.6458737917 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5591585624 au
One-electron a energy: -1.5591585624 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0694363856 au
Kinetic a energy: 1.0694363856 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.6285949480 au
Potential a energy: -2.6285949480 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2767013799 au
Two-electron aa energy: 0.2767013799 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9225751716 au
Hartree aa energy: 0.9225751716 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6458737917 au
Exchange a energy: -0.6458737917 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2824571825 au
Nuclear repulsion: 0.3023869775 au
UHF energy: -0.9800702050 au
-------------------------------------------------
UHF HOMO a energy: -11.481494 eV
UHF LUMO a energy: 6.277669 eV
UHF HOMOa-LUMOa gap: 17.759163 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.220195 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 -0.000002 0.000002
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69719710 -0.76459557 0.09152252 -0.01326973 0.00000000
2 -0.00446013 0.00067586 0.17548157 -0.19061093 0.00000000
3 -0.01696382 -0.01528251 -1.82612376 1.86178471 0.00000000
4 -0.06128643 -0.08915482 1.21471800 -2.13054162 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.07070431
6 0.00000000 0.00000000 0.00000000 0.00000000 0.46913519
7 -0.00354244 0.00033505 -0.06836544 -0.07742129 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.25438280
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.68787345
10 0.01821465 0.00573411 0.24440493 0.28774706 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.14076047
12 0.00000000 0.00000000 0.00000000 0.00000000 0.93396986
13 0.00237681 0.00995323 -0.12915219 -0.11851224 0.00000000
14 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00010606
17 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00070372
19 0.00053468 -0.00038037 0.01484412 -0.01681341 0.00000000
20 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00037268
23 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247276
25 0.00314325 0.00032978 0.21004698 -0.18253797 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.10320717
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30625064
28 -0.00292505 -0.00046207 -0.04328520 -0.05267093 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.04615565
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.04561006
32 0.00000000 0.00000000 0.00000000 0.00000000 0.68479724
33 -0.00292505 -0.00046207 -0.04328520 -0.05267093 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30263059
35 -0.00572947 -0.00063915 -0.09566947 -0.11299830 0.00000000
36 0.69719640 0.76459593 0.09152218 0.01326984 0.00000000
37 -0.00446016 -0.00067586 0.17548110 0.19061141 0.00000000
38 -0.01696394 0.01528213 -1.82611915 -1.86178955 0.00000000
39 -0.06128605 0.08915526 1.21471258 2.13054476 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.07070431
41 0.00000000 0.00000000 0.00000000 0.00000000 0.46913523
42 0.00354245 0.00033514 0.06836561 -0.07742116 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.25438281
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.68787356
45 -0.01821467 0.00573381 -0.24440559 0.28774658 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.14076049
47 0.00000000 0.00000000 0.00000000 0.00000000 0.93396995
48 -0.00237671 0.00995351 0.12915243 -0.11851198 0.00000000
49 0.00050431 0.00054212 0.01698354 0.01479118 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010606
52 0.00050431 0.00054212 0.01698354 0.01479118 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070372
54 0.00053468 0.00038038 0.01484408 0.01681345 0.00000000
55 0.00015923 0.00114995 0.18886979 0.19318138 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00037268
58 0.00015923 0.00114995 0.18886979 0.19318138 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00247276
60 0.00314325 -0.00032974 0.21004653 0.18253853 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.10320717
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30625066
63 0.00292505 -0.00046202 0.04328532 -0.05267085 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.04615565
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.04561007
67 0.00000000 0.00000000 0.00000000 0.00000000 0.68479729
68 0.00292505 -0.00046202 0.04328532 -0.05267085 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30263061
70 0.00572948 -0.00063902 0.09566972 -0.11299812 0.00000000
6 7 8 9 10
1 0.00000000 -0.01690075 0.00000000 0.00000000 0.46379841
2 0.00000000 0.04910883 0.00000000 0.00000000 0.01643449
3 0.00000000 -0.64200717 0.00000000 0.00000000 -0.38365605
4 0.00000000 0.30278736 0.00000000 0.00000000 1.00551923
5 0.46913519 0.00000000 0.51186141 -0.19858656 0.00000000
6 -0.07070431 0.00000000 -0.19858656 -0.51186141 0.00000000
7 0.00000000 0.43929094 0.00000000 0.00000000 0.72130765
8 -1.68787345 0.00000000 -1.85287684 0.71885952 0.00000000
9 0.25438280 0.00000000 0.71885952 1.85287684 0.00000000
10 0.00000000 -1.57899434 0.00000000 0.00000000 -2.64442321
11 0.93396986 0.00000000 1.12740373 -0.43739815 0.00000000
12 -0.14076047 0.00000000 -0.43739815 -1.12740373 0.00000000
13 0.00000000 0.92185406 0.00000000 0.00000000 2.02629896
14 0.00000000 0.00394637 0.00000000 0.00000000 0.01032534
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00070372 0.00000000 0.00076438 -0.00029656 0.00000000
17 0.00000000 0.00394637 0.00000000 0.00000000 0.01032534
18 -0.00010606 0.00000000 -0.00029656 -0.00076438 0.00000000
19 0.00000000 0.00625807 0.00000000 0.00000000 0.00620347
20 0.00000000 0.06747345 0.00000000 0.00000000 0.05220699
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00247276 0.00000000 -0.00513430 0.00199195 0.00000000
23 0.00000000 0.06747345 0.00000000 0.00000000 0.05220699
24 0.00037268 0.00000000 0.00199195 0.00513430 0.00000000
25 0.00000000 0.02614354 0.00000000 0.00000000 0.10147677
26 0.68479724 0.00000000 0.74034414 -0.28723087 0.00000000
27 -0.04615565 0.00000000 -0.12845355 -0.33109196 0.00000000
28 0.00000000 0.28096790 0.00000000 0.00000000 0.46088013
29 0.30625064 0.00000000 0.33109196 -0.12845355 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.30263059 0.00000000 0.33496795 -0.12995732 0.00000000
32 -0.10320717 0.00000000 -0.28723087 -0.74034414 0.00000000
33 0.00000000 0.28096790 0.00000000 0.00000000 0.46088013
34 -0.04561006 0.00000000 -0.12995732 -0.33496795 0.00000000
35 0.00000000 0.63193360 0.00000000 0.00000000 1.04185563
36 0.00000000 -0.01690057 0.00000000 0.00000000 -0.46379811
37 0.00000000 0.04910878 0.00000000 0.00000000 -0.01643431
38 0.00000000 -0.64200687 0.00000000 0.00000000 0.38365508
39 0.00000000 0.30278720 0.00000000 0.00000000 -1.00551910
40 0.46913523 0.00000000 -0.51186136 0.19858655 0.00000000
41 -0.07070431 0.00000000 0.19858655 0.51186136 0.00000000
42 0.00000000 -0.43929091 0.00000000 0.00000000 0.72130766
43 -1.68787356 0.00000000 1.85287667 -0.71885945 0.00000000
44 0.25438281 0.00000000 -0.71885945 -1.85287667 0.00000000
45 0.00000000 1.57899422 0.00000000 0.00000000 -2.64442324
46 0.93396995 0.00000000 -1.12740365 0.43739812 0.00000000
47 -0.14076049 0.00000000 0.43739812 1.12740365 0.00000000
48 0.00000000 -0.92185403 0.00000000 0.00000000 2.02629895
49 0.00000000 0.00394637 0.00000000 0.00000000 -0.01032533
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00070372 0.00000000 0.00076438 -0.00029656 0.00000000
52 0.00000000 0.00394637 0.00000000 0.00000000 -0.01032533
53 0.00010606 0.00000000 -0.00029656 -0.00076438 0.00000000
54 0.00000000 0.00625806 0.00000000 0.00000000 -0.00620347
55 0.00000000 0.06747341 0.00000000 0.00000000 -0.05220685
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00247276 0.00000000 -0.00513431 0.00199195 0.00000000
58 0.00000000 0.06747341 0.00000000 0.00000000 -0.05220685
59 -0.00037268 0.00000000 0.00199195 0.00513431 0.00000000
60 0.00000000 0.02614351 0.00000000 0.00000000 -0.10147662
61 0.68479729 0.00000000 -0.74034407 0.28723085 0.00000000
62 -0.04615565 0.00000000 0.12845354 0.33109193 0.00000000
63 0.00000000 -0.28096788 0.00000000 0.00000000 0.46088014
64 0.30625066 0.00000000 -0.33109193 0.12845354 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.30263061 0.00000000 -0.33496792 0.12995731 0.00000000
67 -0.10320717 0.00000000 0.28723085 0.74034407 0.00000000
68 0.00000000 -0.28096788 0.00000000 0.00000000 0.46088014
69 -0.04561007 0.00000000 0.12995731 0.33496792 0.00000000
70 0.00000000 -0.63193356 0.00000000 0.00000000 1.04185564
11 12 13 14 15
1 -2.05012166 -1.92036174 0.06915239 0.00000000 0.00000000
2 -0.93465272 -1.16824588 -0.02143945 0.00000000 0.00000000
3 4.70406332 5.50576478 0.12672589 0.00000000 0.00000000
4 -0.37955969 -0.65569988 -0.06816426 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.42060965 0.29567325
6 0.00000000 0.00000000 0.00000000 0.29567325 1.42060965
7 0.03515294 0.22131284 1.32676418 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.36337442 -1.11628576
9 0.00000000 0.00000000 0.00000000 -1.11628576 -5.36337442
10 -0.12802490 -0.85252491 -5.04340573 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.99799774 0.20771451
12 0.00000000 0.00000000 0.00000000 0.20771451 0.99799774
13 -0.06809495 0.86130094 1.04061738 0.00000000 0.00000000
14 -0.04438356 -0.03590078 -0.01746562 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.04890908 0.01017951
17 -0.04438356 -0.03590078 -0.01746562 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.01017951 0.04890908
19 -0.03457369 -0.04586295 0.02103503 0.00000000 0.00000000
20 -0.66318013 -0.77013899 0.05471627 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.34434220 -0.07166837
23 -0.66318013 -0.77013899 0.05471627 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.07166837 -0.34434220
25 -0.76431093 -0.69270364 -0.39409637 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.11112953 0.43939200
27 0.00000000 0.00000000 0.00000000 0.19650208 0.94412583
28 0.02315170 0.13295002 0.86559796 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.94412583 0.19650208
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.92019665 0.19152167
32 0.00000000 0.00000000 0.00000000 0.43939200 2.11112953
33 0.02315170 0.13295002 0.86559796 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.19152167 0.92019665
35 0.03753807 0.32734505 1.93404941 0.00000000 0.00000000
36 -2.05012063 1.92036308 0.06915233 0.00000000 0.00000000
37 -0.93465198 1.16824644 -0.02143946 0.00000000 0.00000000
38 4.70405991 -5.50576765 0.12672600 0.00000000 0.00000000
39 -0.37955940 0.65570009 -0.06816430 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.42060961 0.29567324
41 0.00000000 0.00000000 0.00000000 0.29567324 1.42060961
42 -0.03515267 0.22131281 -1.32676408 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.36337431 -1.11628574
44 0.00000000 0.00000000 0.00000000 -1.11628574 -5.36337431
45 0.12802389 -0.85252481 5.04340539 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.99799772 0.20771450
47 0.00000000 0.00000000 0.00000000 0.20771450 0.99799772
48 0.06809585 0.86130084 -1.04061730 0.00000000 0.00000000
49 -0.04438354 0.03590081 -0.01746562 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.04890908 -0.01017951
52 -0.04438354 0.03590081 -0.01746562 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.01017951 -0.04890908
54 -0.03457366 0.04586298 0.02103502 0.00000000 0.00000000
55 -0.66317964 0.77013938 0.05471625 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.34434222 0.07166837
58 -0.66317964 0.77013938 0.05471625 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.07166837 0.34434222
60 -0.76431050 0.69270410 -0.39409641 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.11112948 0.43939199
62 0.00000000 0.00000000 0.00000000 0.19650207 0.94412581
63 -0.02315153 0.13295001 -0.86559789 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.94412581 0.19650207
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.92019662 0.19152166
67 0.00000000 0.00000000 0.00000000 0.43939199 2.11112948
68 -0.02315153 0.13295001 -0.86559789 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.19152166 0.92019662
70 -0.03753768 0.32734500 -1.93404927 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 0.42321214 0.52100546 -1.37440641 -0.84620926 0.00000000
6 -0.52100546 0.42321214 0.84620926 -1.37440641 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -1.61996022 -1.99429091 5.23896591 3.22558265 0.00000000
9 1.99429091 -1.61996022 -3.22558265 5.23896591 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.24476837 0.30132798 -1.11072614 -0.68386377 0.00000000
12 -0.30132798 0.24476837 0.68386377 -1.11072614 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.09158241
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00025550
16 -0.05463176 -0.06725574 -0.00572121 -0.00352249 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.09158241
18 0.06725574 -0.05463176 0.00352249 -0.00572121 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.65204431
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00181908
22 0.38720609 0.47667935 0.03930614 0.02420043 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.65204431
24 -0.47667935 0.38720609 -0.02420043 0.03930614 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.62397129 0.76815482 -2.01997475 -1.24367969 0.00000000
27 -0.34352928 0.27904844 0.55619047 -0.90336017 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00682971
29 0.27904844 0.34352928 -0.90336017 -0.55619047 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001905
31 0.28636853 0.35254085 -0.91556854 -0.56370704 0.00000000
32 -0.76815482 0.62397129 1.24367969 -2.01997475 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00682971
34 -0.35254085 0.28636853 0.56370704 -0.91556854 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 -1.27700094 0.00000000 0.00000000 0.00000000 0.00000000
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69 -1.24557506 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.78951898 -2.61535933 0.21406937 -0.51561128
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.51547085 0.52775016 -0.03711959 0.13667241 0.00000000
2 -0.00012683 0.04303407 -0.25380422 -0.28402092 0.00000000
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11 12 13 14 15
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61 62 63 64 65
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63 0.36834643 0.00000000 0.00000000 1.65997037 0.00000000
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66 67 68 69 70
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37 0.00000000 0.21557851 1.68981983 -26.51629935 26.79544539
38 0.00000000 0.91388240 4.95436330 -32.09923384 33.13023425
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51 -0.00222072 0.00000000 0.00000000 0.00000000 0.00000000
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53 -0.00265790 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 -0.07392595 -0.31360446 3.30690531 -3.38309029
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00257609 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.07392595 -0.31360446 3.30690531 -3.38309029
59 0.00308323 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.06909929 -1.07804981 3.23032835 -3.61710115
61 2.40380948 0.00000000 0.00000000 0.00000000 0.00000000
62 1.28664637 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863
64 1.07501628 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.04864724 0.00000000 0.00000000 0.00000000 0.00000000
67 2.87702874 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863
69 1.25508626 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.76266029 -2.48949220 0.21425893 -0.51590219
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.58381868
2 -0.42193713
3 0.23070007
4 0.26235843
5 0.40381641
6 0.40381641
7 0.49843482
8 0.58557383
9 0.58557383
10 0.86333337
11 1.12318553
12 1.17644213
13 1.58455510
14 1.77493343
15 1.77493343
16 1.87236577
17 1.87236577
18 1.87515833
19 1.87515833
20 1.99781284
21 1.99781284
22 2.10803181
23 2.13346372
24 2.13346372
25 2.30934048
26 2.49340696
27 2.49340696
28 3.01628044
29 3.06802209
30 3.27910218
31 4.37122671
32 4.37122671
33 4.50679007
34 4.50679007
35 4.55848731
36 4.71142325
37 5.85776406
38 5.85776406
39 5.92072039
40 5.99117062
41 5.99117062
42 6.04872670
43 6.04872670
44 6.05895842
45 6.05895842
46 6.11576656
47 6.11576656
48 6.37114314
49 6.37114314
50 7.00292654
51 8.05371505
52 8.05371505
53 8.08300133
54 8.08300133
55 8.16923631
56 8.16923631
57 8.38126701
58 8.45164952
59 8.45164952
60 9.16884508
61 9.61975695
62 9.69736276
63 9.69736276
64 9.72121009
65 9.73300219
66 9.73300219
67 9.96258222
68 9.97136452
69 22.71675387
70 23.18553577
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.00809201
2 0.11780302
3 0.31752746
4 0.39286283
5 0.47454528
6 0.47454528
7 0.59642973
8 0.65223357
9 0.65223357
10 0.92481640
11 1.22415306
12 1.26028583
13 1.65546890
14 1.83515230
15 1.83515230
16 1.93237203
17 1.93237203
18 1.94687130
19 1.94687130
20 2.04394305
21 2.04394305
22 2.17909572
23 2.17909572
24 2.18387885
25 2.36347565
26 2.53720513
27 2.53720513
28 3.09482214
29 3.12666823
30 3.34079139
31 4.42281910
32 4.42281910
33 4.55554632
34 4.55554632
35 4.61291698
36 4.75379659
37 5.89226911
38 5.89226911
39 5.95404017
40 6.02458051
41 6.02458051
42 6.08148069
43 6.08148069
44 6.09164431
45 6.09164431
46 6.14832077
47 6.14832077
48 6.40385494
49 6.40385494
50 7.03984146
51 8.10022827
52 8.10022827
53 8.12920135
54 8.12920135
55 8.21482027
56 8.21482027
57 8.42599012
58 8.49517955
59 8.49517955
60 9.21133514
61 9.68399578
62 9.74244482
63 9.74244482
64 9.77015195
65 9.77751876
66 9.77751876
67 10.00651479
68 10.02375516
69 22.72962815
70 23.19874747
Total CPU time for UHF = 1.368 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.021 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 | 0.666735 | 18.142780 |
| 2 | 0.707861 | 19.261879 |
| 3 | 0.842489 | 22.925306 |
| 4 | 0.847763 | 23.068812 |
| 5 | 0.847763 | 23.068812 |
| 6 | 0.866223 | 23.571129 |
| 7 | 0.968003 | 26.340698 |
| 8 | 1.000303 | 27.219629 |
| 9 | 1.000303 | 27.219629 |
| 10 | 1.076656 | 29.297304 |
| 11 | 1.076656 | 29.297304 |
| 12 | 1.122454 | 30.543527 |
| 13 | 1.196700 | 32.563862 |
| 14 | 1.196700 | 32.563862 |
| 15 | 1.324390 | 36.038481 |
| 16 | 1.469180 | 39.978432 |
| 17 | 1.584154 | 43.107027 |
| 18 | 1.623976 | 44.190629 |
| 19 | 1.757857 | 47.833715 |
| 20 | 1.796390 | 48.882251 |
-------------------------------------------------------------
*** 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| -15.886515 0.220195| 0.221877 -0.990979| 0.956010 0.977330| -15.674398 -0.748319|
| 2| -11.481494 3.205583| -0.011879 -0.696830| 0.965139 0.983617| -11.492959 2.520170|
| 3| 6.277669 8.640362| -0.157052 -0.861147| 0.994315 0.973622| 6.121509 7.801931|
| 4| 7.139136 10.690342| -0.140450 -1.230566| 0.994468 0.961282| 6.999463 9.507421|
| 5| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242|
| 6| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242|
| 7| 13.563102 16.229680| -0.469712 -0.848661| 0.985412 0.969227| 13.100242 15.407135|
| 8| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191|
| 9| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191|
| 10| 23.492498 25.165536| -0.550908 -0.842970| 0.952664 0.824301| 22.967668 24.470675|
| 11| 30.563435 33.310902| -1.453701 -1.602196| 0.242095 0.538714| 30.211501 32.447776|
| 12| 32.012621 34.294124| -0.950144 -0.458631| 0.622756 0.281683| 31.420913 34.164935|
| 13| 43.117940 45.047603| -0.498756 0.183247| 0.531869 0.233304| 42.852668 45.090356|
| 14| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580|
| 15| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580|
| 16| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558|
| 17| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558|
| 18| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427|
| 19| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427|
| 20| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635|
| 21| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635|
| 22| 57.362467 59.296215| 0.109366 -0.769793| 0.278348 0.938503| 57.392909 58.573761|
| 23| 58.054505 59.296215| -0.653859 -0.769793| 0.946171 0.938503| 57.435842 58.573761|
| 24| 58.054505 59.426370| -0.653859 -1.482416| 0.946171 0.064865| 57.435842 59.330213|
| 25| 62.840355 64.313448| -0.840897 -0.486475| 0.645383 0.345806| 62.297655 64.145222|
| 26| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587|
| 27| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587|
| 28| 82.077172 84.214400| 0.452811 0.560038| 0.385447 0.330558| 82.251706 84.399525|
| 29| 83.485133 85.080976| -0.477501 -2.005428| 0.204165 0.068134| 83.387644 84.944338|
| 30| 89.228915 90.907564| 12.918464 7.872975| 0.018744 0.029685| 89.471055 91.141277|
| 31| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347|
| 32| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347|
| 33| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874|
| 34| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874|
| 35| 124.042758 125.523865| -0.351749 -0.339801| 0.583158 0.432908| 123.837633 125.376762|
| 36| 128.204357 129.357394| -0.680528 -0.894563| 0.823922 0.463555| 127.643655 128.942715|
| 37| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204|
| 38| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204|
| 39| 161.111008 162.017685| -0.328478 -0.011154| 0.687936 0.683413| 160.885036 162.010063|
| 40| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107|
| 41| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107|
| 42| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163|
| 43| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163|
| 44| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587|
| 45| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587|
| 46| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569|
| 47| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569|
| 48| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184|
| 49| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184|
| 50| 190.559337 191.563843| 0.027382 0.045404| 0.554126 0.490951| 190.574511 191.586134|
| 51| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665|
| 52| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665|
| 53| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536|
| 54| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536|
| 55| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753|
| 56| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753|
| 57| 228.065892 229.282870| -1.596938 -1.724606| 0.542838 0.582455| 227.199013 228.278365|
| 58| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061|
| 59| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061|
| 60| 249.496983 250.653196| -3.906260 -3.638714| 0.317433 0.396902| 248.257007 249.208983|
| 61| 261.766920 263.514947| -3.328290 -2.631674| 0.276673 0.457289| 260.846073 262.311511|
| 62| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059|
| 63| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059|
| 64| 264.527600 265.859376| -2.010140 -2.057339| 0.901576 0.898300| 262.715307 264.011268|
| 65| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749|
| 66| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749|
| 67| 271.095670 272.291137| -1.938834 -2.021947| 0.891938 0.885120| 269.366351 270.501471|
| 68| 271.334649 272.760271| -0.957126 -1.957166| 0.124062 0.285516| 271.215906 272.201468|
| 69| 618.154359 618.504686| -0.940835 -0.944198| 0.969636 0.969424| 617.242092 617.589357|
| 70| 630.910564 631.270072| -1.493085 -1.488987| 0.913745 0.906366| 629.546265 629.920505|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.748319 eV
UG0W0 HOMO-LUMO gap : -0.748319 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.009608 au
RPA@UG0W0 correlation energy: -0.029538 au
GM@UG0W0 total energy : -1.036505 au
GM@UG0W0 correlation energy: -0.056435 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.033763 | -0.918735 |
| 2 | 0.025357 | 0.690009 |
| 3 | 0.274026 | 7.456631 |
| 4 | 0.342315 | 9.314858 |
| 5 | 0.407356 | 11.084713 |
| 6 | 0.437185 | 11.896400 |
| 7 | 0.515326 | 14.022730 |
| 8 | 0.515326 | 14.022730 |
| 9 | 0.597765 | 16.266004 |
| 10 | 0.606675 | 16.508480 |
| 11 | 0.606675 | 16.508480 |
| 12 | 0.629132 | 17.119557 |
| 13 | 0.653341 | 17.778309 |
| 14 | 0.769478 | 20.938557 |
| 15 | 0.785264 | 21.368118 |
| 16 | 0.785264 | 21.368118 |
| 17 | 0.889168 | 24.195506 |
| 18 | 0.889168 | 24.195506 |
| 19 | 1.014854 | 27.615590 |
| 20 | 1.145997 | 31.184162 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -0.918735 eV f = 0.0000 <S**2> = 0.0120
-------------------------------------------------------------
1A -> 2B = 0.291623
1A -> 4B = 0.209622
2A -> 1B = -0.890971
2A -> 3B = -0.262856
-------------------------------------------------------------
Excitation n. 2: 0.690009 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = 0.674389
1A -> 3B = 0.236153
2A -> 2B = -0.598128
2A -> 4B = -0.348773
-------------------------------------------------------------
Excitation n. 3: 7.456631 eV f = 0.0000 <S**2> = 0.1564
-------------------------------------------------------------
1A -> 1B = 0.648775
1A -> 3B = 0.149305
1A -> 7B = 0.117914
2A -> 2B = 0.730431
-------------------------------------------------------------
Excitation n. 4: 9.314858 eV f = 0.0000 <S**2> = 0.2639
-------------------------------------------------------------
1A -> 2B = 0.746051
1A -> 4B = 0.349846
2A -> 1B = 0.433945
2A -> 3B = -0.309163
2A -> 7B = 0.170389
-------------------------------------------------------------
Excitation n. 5: 11.084713 eV f = 0.0000 <S**2> = 0.8652
-------------------------------------------------------------
1A -> 2B = 0.464445
1A -> 4B = -0.131570
2A -> 1B = -0.129560
2A -> 3B = 0.847816
2A -> 7B = 0.148688
-------------------------------------------------------------
Excitation n. 6: 11.896400 eV f = 0.0000 <S**2> = 0.9505
-------------------------------------------------------------
1A -> 1B = 0.312756
1A -> 3B = -0.401699
2A -> 2B = -0.291871
2A -> 4B = 0.797377
-------------------------------------------------------------
Excitation n. 7: 14.022730 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.159530
1A -> 9B = 0.177789
2A -> 5B = 0.278518
2A -> 6B = -0.928395
-------------------------------------------------------------
Excitation n. 8: 14.022730 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.177789
1A -> 9B = -0.159530
2A -> 5B = -0.928395
2A -> 6B = -0.278518
-------------------------------------------------------------
Excitation n. 9: 16.266004 eV f = 0.0000 <S**2> = 0.9515
-------------------------------------------------------------
1A -> 1B = 0.159579
1A -> 3B = -0.852983
1A -> 7B = -0.145316
2A -> 2B = 0.114411
2A -> 4B = -0.456018
-------------------------------------------------------------
Excitation n. 10: 16.508480 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.516002
1A -> 6B = -0.593925
2A -> 8B = 0.604391
2A -> 9B = -0.102062
-------------------------------------------------------------
Excitation n. 11: 16.508480 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.593925
1A -> 6B = 0.516002
2A -> 8B = -0.102062
2A -> 9B = -0.604391
-------------------------------------------------------------
Excitation n. 12: 17.119557 eV f = 0.0000 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 2B = -0.367201
1A -> 4B = 0.557315
2A -> 3B = 0.164667
2A -> 7B = 0.716243
-------------------------------------------------------------
Excitation n. 13: 17.778309 eV f = 0.0000 <S**2> = 0.8732
-------------------------------------------------------------
1A -> 4B = 0.692048
1A -> 10B = 0.160628
2A -> 3B = 0.283210
2A -> 7B = -0.635398
-------------------------------------------------------------
Excitation n. 14: 20.938557 eV f = 0.0000 <S**2> = 0.9574
-------------------------------------------------------------
1A -> 3B = -0.142778
1A -> 7B = 0.920498
2A -> 2B = -0.100036
2A -> 10B = -0.328675
-------------------------------------------------------------
Excitation n. 15: 21.368118 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.614134
2A -> 8B = 0.438764
2A -> 9B = -0.653875
-------------------------------------------------------------
Excitation n. 16: 21.368118 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.614134
2A -> 8B = 0.653875
2A -> 9B = 0.438764
-------------------------------------------------------------
Excitation n. 17: 24.195506 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.931361
1A -> 9B = -0.264155
2A -> 6B = -0.232713
-------------------------------------------------------------
Excitation n. 18: 24.195506 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.264155
1A -> 9B = -0.931361
2A -> 5B = 0.232713
-------------------------------------------------------------
Excitation n. 19: 27.615590 eV f = 0.0000 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 7B = -0.322117
1A -> 11B = -0.114664
2A -> 10B = -0.930765
-------------------------------------------------------------
Excitation n. 20: 31.184162 eV f = 0.0000 <S**2> = 0.9990
-------------------------------------------------------------
1A -> 4B = 0.131322
1A -> 10B = -0.898877
1A -> 12B = 0.111151
2A -> 7B = -0.130885
2A -> 11B = -0.369469
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 = -0.9800702050
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.527 seconds
Total CPU time for QuAcK = 18.166 seconds