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sfBSE/output/H2/BSE/h2_bse_30.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000111 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.546792 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
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 3.6849659446
------------------
Nuclear repulsion energy = 0.2713729286
------------------
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 = 1.188 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9091181222 | -0.4839890478 | 1.000000 |
| 2 | -0.9410998300 | -0.4493673344 | 0.032600 |
| 3 | -0.9529794584 | -0.4577431729 | 0.038835 |
| 4 | -0.9686745098 | -0.4856427504 | 0.043134 |
| 5 | -0.9850025559 | -0.5221206669 | 0.038866 |
| 6 | -0.9963395794 | -0.5553354925 | 0.028457 |
| 7 | -1.0018627230 | -0.5789472756 | 0.017929 |
| 8 | -1.0039711605 | -0.5934666351 | 0.010348 |
| 9 | -1.0046680944 | -0.6017589476 | 0.005706 |
| 10 | -1.0048810170 | -0.6063260559 | 0.003076 |
| 11 | -1.0049434027 | -0.6087955722 | 0.001641 |
| 12 | -1.0049612827 | -0.6101178611 | 0.000871 |
| 13 | -1.0049663479 | -0.6108220519 | 0.000461 |
| 14 | -1.0049677740 | -0.6111959289 | 0.000244 |
| 15 | -1.0049681742 | -0.6113940869 | 0.000129 |
| 16 | -1.0049682863 | -0.6114990080 | 0.000068 |
| 17 | -1.0049683177 | -0.6115545302 | 0.000036 |
| 18 | -1.0049683265 | -0.6115839018 | 0.000019 |
| 19 | -1.0049683289 | -0.6115994367 | 0.000010 |
| 20 | -1.0049683296 | -0.6116076525 | 0.000005 |
| 21 | -1.0049683298 | -0.6116119971 | 0.000003 |
| 22 | -1.0049683299 | -0.6116142946 | 0.000001 |
| 23 | -1.0049683299 | -0.6116155094 | 0.000001 |
| 24 | -1.0049683299 | -0.6116161519 | 0.000000 |
| 25 | -1.0049683299 | -0.6116164916 | 0.000000 |
| 26 | -1.0049683299 | -0.6116166712 | 0.000000 |
| 27 | -1.0049683299 | -0.6116167662 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5557578600 au
One-electron a energy: -0.7778789300 au
One-electron b energy: -0.7778789300 au
Kinetic energy: 0.9716289300 au
Kinetic a energy: 0.4858144650 au
Kinetic b energy: 0.4858144650 au
Potential energy: -2.5273867901 au
Potential a energy: -1.2636933950 au
Potential b energy: -1.2636933950 au
-------------------------------------------------
Two-electron energy: 0.2794166016 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2794166016 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8910333678 au
Hartree aa energy: 0.3058083831 au
Hartree ab energy: 0.2794166016 au
Hartree bb energy: 0.3058083831 au
Exchange energy: -0.6116167662 au
Exchange a energy: -0.3058083831 au
Exchange b energy: -0.3058083831 au
-------------------------------------------------
Electronic energy: -1.2763412584 au
Nuclear repulsion: 0.2713729286 au
UHF energy: -1.0049683299 au
-------------------------------------------------
UHF HOMO a energy: -13.563850 eV
UHF LUMO a energy: 1.604061 eV
UHF HOMOa-LUMOa gap: 15.167912 eV
-------------------------------------------------
UHF HOMO b energy: -13.563850 eV
UHF LUMO b energy: 1.604061 eV
UHF HOMOb-LUMOb gap : 15.167912 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.133240
<S**2> (exact) : 0.000000
<S**2> : 0.887679
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.99522534 -0.21230689 0.10648653 0.11617306 0.00000000
2 -0.00686640 -0.00938309 0.24960186 -0.06059557 0.00000000
3 -0.00627469 0.01217412 -2.62075250 0.46996548 0.00000000
4 -0.00110853 -0.29812491 2.18156011 -0.88627811 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.36262287
6 0.00000000 0.00000000 0.00000000 0.00000000 0.45052971
7 0.00053633 -0.00761770 -0.04628080 -0.14859573 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.30705261
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.62390759
10 -0.00162647 0.03792410 0.15764357 0.53237363 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.73476248
12 0.00000000 0.00000000 0.00000000 0.00000000 0.91288320
13 0.00428946 0.01442226 -0.08767601 -0.29266571 0.00000000
14 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00025113
17 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00031201
19 0.00064837 -0.00060149 0.02069121 -0.00573238 0.00000000
20 0.00039018 -0.00442767 0.26990448 -0.04897357 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00061315
23 0.00039018 -0.00442767 0.26990448 -0.04897357 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00076179
25 0.00153521 0.00237642 0.28887468 -0.02853405 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.52879453
27 0.00000000 0.00000000 0.00000000 0.00000000 0.29381245
28 0.00023879 -0.00662175 -0.03032038 -0.09939849 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.23648410
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.23517879
32 0.00000000 0.00000000 0.00000000 0.00000000 0.65698461
33 0.00023879 -0.00662175 -0.03032038 -0.09939849 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29219070
35 0.00074118 -0.01246017 -0.06325989 -0.21218002 0.00000000
36 0.09871768 0.74496611 0.04603966 -0.03037795 0.00000000
37 -0.00884456 0.02317003 0.03558639 0.36200992 0.00000000
38 -0.02630207 -0.77754103 -0.44778791 -2.94988779 0.00000000
39 -0.01646505 0.99249434 -0.19890559 2.17486813 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.25541901
41 0.00000000 0.00000000 0.00000000 0.00000000 0.31733755
42 -0.00064338 -0.00874884 0.10616977 0.03152592 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.92764598
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.15252542
45 -0.00181833 0.03458760 -0.38463732 -0.10719994 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.47743124
47 0.00000000 0.00000000 0.00000000 0.00000000 0.59316986
48 -0.00746696 -0.01730952 0.18275184 0.04498447 0.00000000
49 0.00043228 0.00872061 0.00598723 0.02450854 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00005026
52 0.00043228 0.00872061 0.00598723 0.02450854 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00006244
54 0.00040738 0.00815152 0.00178575 0.02153831 0.00000000
55 0.00040403 0.07724592 0.04482960 0.31107465 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00235724
58 0.00040403 0.07724592 0.04482960 0.31107465 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00292868
60 0.00218222 0.08003983 0.06813993 0.32964337 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.37452084
62 0.00000000 0.00000000 0.00000000 0.00000000 0.20809384
63 0.00007894 -0.00599078 0.07210330 0.02025095 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.16749081
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.16566205
67 0.00000000 0.00000000 0.00000000 0.00000000 0.46531198
68 0.00007894 -0.00599078 0.07210330 0.02025095 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.20582175
70 -0.00007780 -0.01356759 0.15156590 0.04225006 0.00000000
6 7 8 9 10
1 0.00000000 -0.01236862 0.00000000 0.00000000 -0.43048714
2 0.00000000 -0.05233760 0.00000000 0.00000000 -0.07979058
3 0.00000000 0.55351156 0.00000000 0.00000000 0.69411587
4 0.00000000 -0.26516285 0.00000000 0.00000000 -0.90124628
5 -0.45052971 0.00000000 -0.29806814 -0.31259561 0.00000000
6 0.36262287 0.00000000 -0.31259561 0.29806814 0.00000000
7 0.00000000 -0.48120008 0.00000000 0.00000000 -0.64833009
8 1.62390759 0.00000000 1.07843568 1.13099730 0.00000000
9 -1.30705261 0.00000000 1.13099730 -1.07843568 0.00000000
10 0.00000000 1.72062194 0.00000000 0.00000000 2.38629654
11 -0.91288320 0.00000000 -0.65870124 -0.69080553 0.00000000
12 0.73476248 0.00000000 -0.69080553 0.65870124 0.00000000
13 0.00000000 -0.99603283 0.00000000 0.00000000 -1.72514768
14 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00031201 0.00000000 -0.00153193 -0.00160660 0.00000000
17 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
18 0.00025113 0.00000000 -0.00160660 0.00153193 0.00000000
19 0.00000000 -0.01159197 0.00000000 0.00000000 -0.00277445
20 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00076179 0.00000000 0.01139465 0.01195002 0.00000000
23 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
24 0.00061315 0.00000000 0.01195002 -0.01139465 0.00000000
25 0.00000000 -0.01172376 0.00000000 0.00000000 -0.10492587
26 -0.65698461 0.00000000 -0.43058551 -0.45157171 0.00000000
27 0.23648410 0.00000000 -0.20194901 0.19256369 0.00000000
28 0.00000000 -0.31263706 0.00000000 0.00000000 -0.41098017
29 -0.29381245 0.00000000 -0.19256369 -0.20194901 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.29219070 0.00000000 -0.19445616 -0.20393371 0.00000000
32 0.52879453 0.00000000 -0.45157171 0.43058551 0.00000000
33 0.00000000 -0.31263706 0.00000000 0.00000000 -0.41098017
34 0.23517879 0.00000000 -0.20393371 0.19445616 0.00000000
35 0.00000000 -0.68817718 0.00000000 0.00000000 -0.94554045
36 0.00000000 0.06019418 0.00000000 0.00000000 0.27580879
37 0.00000000 -0.11633995 0.00000000 0.00000000 0.00411857
38 0.00000000 0.90055395 0.00000000 0.00000000 -0.31634347
39 0.00000000 -0.37127956 0.00000000 0.00000000 0.85667858
40 -0.31733755 0.00000000 0.46275486 0.48530896 0.00000000
41 0.25541901 0.00000000 0.48530896 -0.46275486 0.00000000
42 0.00000000 0.43177345 0.00000000 0.00000000 -0.76168767
43 1.15252542 0.00000000 -1.68702887 -1.76925257 0.00000000
44 -0.92764598 0.00000000 -1.76925257 1.68702887 0.00000000
45 0.00000000 -1.55461445 0.00000000 0.00000000 2.81089577
46 -0.59316986 0.00000000 0.94178096 0.98768220 0.00000000
47 0.47743124 0.00000000 0.98768220 -0.94178096 0.00000000
48 0.00000000 0.80587168 0.00000000 0.00000000 -1.88919808
49 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00006244 0.00000000 -0.00113227 -0.00118745 0.00000000
52 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
53 0.00005026 0.00000000 -0.00118745 0.00113227 0.00000000
54 0.00000000 -0.01413060 0.00000000 0.00000000 0.00128365
55 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00292868 0.00000000 0.00747241 0.00783661 0.00000000
58 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
59 -0.00235724 0.00000000 0.00783661 -0.00747241 0.00000000
60 0.00000000 -0.04783423 0.00000000 0.00000000 0.04814750
61 -0.46531198 0.00000000 0.67251199 0.70528940 0.00000000
62 0.16749081 0.00000000 0.31541501 -0.30075651 0.00000000
63 0.00000000 0.28254434 0.00000000 0.00000000 -0.48625897
64 -0.20809384 0.00000000 0.30075651 0.31541501 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.20582175 0.00000000 0.30209995 0.31682393 0.00000000
67 0.37452084 0.00000000 0.70528940 -0.67251199 0.00000000
68 0.00000000 0.28254434 0.00000000 0.00000000 -0.48625897
69 0.16566205 0.00000000 0.31682393 -0.30209995 0.00000000
70 0.00000000 0.61790389 0.00000000 0.00000000 -1.10916963
11 12 13 14 15
1 -2.78492203 0.65516339 0.23037324 0.00000000 0.00000000
2 -1.31898594 0.50561590 0.05603750 0.00000000 0.00000000
3 6.65919635 -2.15557879 -0.63983835 0.00000000 0.00000000
4 -0.62474084 0.37926580 0.04861022 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.12020973 -2.09782623
6 0.00000000 0.00000000 0.00000000 -2.09782623 0.12020973
7 0.09125500 -0.18488835 -1.48523901 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.45647854 7.96618243
9 0.00000000 0.00000000 0.00000000 7.96618243 -0.45647854
10 -0.33276079 0.72222768 5.54682429 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.08593242 -1.49963974
12 0.00000000 0.00000000 0.00000000 -1.49963974 0.08593242
13 0.23254549 -0.53236859 -1.07998545 0.00000000 0.00000000
14 -0.05977831 0.01098961 0.03638566 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00021280 0.00371360
17 -0.05977831 0.01098961 0.03638566 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00371360 -0.00021280
19 -0.05216917 0.01992199 -0.05382329 0.00000000 0.00000000
20 -0.93762734 0.30674154 -0.06171860 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00179475 -0.03132087
23 -0.93762734 0.30674154 -0.06171860 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.03132087 0.00179475
25 -0.98810885 0.26753888 0.61461998 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.17774006 -3.10181016
27 0.00000000 0.00000000 0.00000000 -1.38717167 0.07948777
28 0.05865661 -0.10843477 -0.99030619 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.07948777 -1.38717167
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.07935282 -1.38481656
32 0.00000000 0.00000000 0.00000000 -3.10181016 0.17774006
33 0.05865661 -0.10843477 -0.99030619 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -1.38481656 0.07935282
35 0.12913912 -0.27917208 -2.15355823 0.00000000 0.00000000
36 -0.84826043 -2.84559371 0.27159597 0.00000000 0.00000000
37 -0.19799020 -1.37859804 0.07229906 0.00000000 0.00000000
38 1.36184592 6.81068424 -0.74323560 0.00000000 0.00000000
39 0.04225622 -0.64251739 0.12898714 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.04003216 -0.69861660
41 0.00000000 0.00000000 0.00000000 -0.69861660 0.04003216
42 0.15276494 -0.14921114 1.31891425 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.15045241 2.62560277
44 0.00000000 0.00000000 0.00000000 2.62560277 -0.15045241
45 -0.59584914 0.56728926 -4.88735214 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.02141793 -0.37377244
47 0.00000000 0.00000000 0.00000000 -0.37377244 0.02141793
48 0.46022464 -0.40977841 0.87789618 0.00000000 0.00000000
49 -0.02062449 -0.05992888 0.03714212 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00074455 -0.01299351
52 -0.02062449 -0.05992888 0.03714212 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.01299351 0.00074455
54 -0.00854164 -0.05796955 -0.05337224 0.00000000 0.00000000
55 -0.19874124 -1.00131107 -0.04332626 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00563560 0.09834901
58 -0.19874124 -1.00131107 -0.04332626 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.09834901 -0.00563560
60 -0.26326029 -1.02094924 0.61864066 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.05971396 -1.04209123
62 0.00000000 0.00000000 0.00000000 -0.46603736 0.02670489
63 0.08896037 -0.09101187 0.88233794 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.02670489 -0.46603736
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.02617418 -0.45677573
67 0.00000000 0.00000000 0.00000000 -1.04209123 0.05971396
68 0.08896037 -0.09101187 0.88233794 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.45677573 0.02617418
70 0.23217375 -0.21877110 1.90604755 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 0.75373344 0.25440481 -0.09717376 0.05969114 0.00000000
6 0.25440481 -0.75373344 -0.05969114 -0.09717376 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -2.86707829 -0.96771415 0.39535681 -0.24285670 0.00000000
9 -0.96771415 2.86707829 0.24285670 0.39535681 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.66154791 0.22328978 -0.09000495 0.05528754 0.00000000
12 0.22328978 -0.66154791 -0.05528754 -0.09000495 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.11144840
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00021633
16 0.06557043 0.02213174 0.07462027 -0.04583716 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.11144840
18 0.02213174 -0.06557043 0.04583716 0.07462027 0.00000000
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69 -0.66645719 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.34480158 -4.08905655 -0.03716194 -0.35974139
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.09871768 -0.74496611 -0.04603966 -0.03037795 0.00000000
2 -0.00884456 -0.02317003 -0.03558639 0.36200992 0.00000000
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55 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01101956 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586
59 -0.00091586 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.10889715 0.48736563 3.23372092 -3.42626702
61 2.44222842 0.00000000 0.00000000 0.00000000 0.00000000
62 0.09077499 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105
64 1.09219775 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.07773485 0.00000000 0.00000000 0.00000000 0.00000000
67 0.20297904 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105
69 0.08957294 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.75123994 3.27974153 -0.03113521 -0.36050355
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49846231
2 0.05894817
3 0.24875010
4 0.34795886
5 0.44010205
6 0.44010205
7 0.51639448
8 0.60657137
9 0.60657137
10 0.85529094
11 1.14761426
12 1.24421392
13 1.63598094
14 1.82861587
15 1.82861587
16 1.90384628
17 1.90384628
18 1.92242635
19 1.92242635
20 2.04808249
21 2.04808249
22 2.04991079
23 2.13142671
24 2.13142671
25 2.20328958
26 2.37849268
27 2.37849268
28 2.98343027
29 3.05360672
30 3.15956548
31 4.38900444
32 4.40591825
33 4.40591825
34 4.52605282
35 4.52605282
36 4.76782360
37 5.99145859
38 5.99145859
39 6.03399975
40 6.04695749
41 6.04695749
42 6.05383318
43 6.05383318
44 6.08426295
45 6.08426295
46 6.09098328
47 6.09098328
48 6.17533722
49 6.17533722
50 6.45445432
51 8.04269538
52 8.04269538
53 8.10873366
54 8.10873366
55 8.17279520
56 8.17279520
57 8.18754652
58 8.35078569
59 8.35078569
60 8.92562117
61 9.62543551
62 9.69117664
63 9.69117664
64 9.70120614
65 9.76112163
66 9.76112163
67 9.84364985
68 9.96960399
69 22.39500541
70 23.09642188
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49846231
2 0.05894817
3 0.24875010
4 0.34795886
5 0.44010205
6 0.44010205
7 0.51639448
8 0.60657137
9 0.60657137
10 0.85529094
11 1.14761426
12 1.24421392
13 1.63598094
14 1.82861587
15 1.82861587
16 1.90384628
17 1.90384628
18 1.92242635
19 1.92242635
20 2.04808249
21 2.04808249
22 2.04991079
23 2.13142671
24 2.13142671
25 2.20328958
26 2.37849268
27 2.37849268
28 2.98343027
29 3.05360672
30 3.15956548
31 4.38900444
32 4.40591825
33 4.40591825
34 4.52605282
35 4.52605282
36 4.76782360
37 5.99145859
38 5.99145859
39 6.03399975
40 6.04695749
41 6.04695749
42 6.05383318
43 6.05383318
44 6.08426295
45 6.08426295
46 6.09098328
47 6.09098328
48 6.17533722
49 6.17533722
50 6.45445432
51 8.04269538
52 8.04269538
53 8.10873366
54 8.10873366
55 8.17279520
56 8.17279520
57 8.18754652
58 8.35078569
59 8.35078569
60 8.92562117
61 9.62543551
62 9.69117664
63 9.69117664
64 9.70120614
65 9.76112163
66 9.76112163
67 9.84364985
68 9.96960399
69 22.39500541
70 23.09642188
Total CPU time for UHF = 2.341 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.728 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 | 0.564314 | 15.355769 |
| 2 | 0.583869 | 15.887881 |
| 3 | 0.775716 | 21.108304 |
| 4 | 0.796366 | 21.670218 |
| 5 | 0.850941 | 23.155272 |
| 6 | 0.867773 | 23.613293 |
| 7 | 0.960520 | 26.137083 |
| 8 | 0.960520 | 26.137083 |
| 9 | 1.001391 | 27.249241 |
| 10 | 1.001391 | 27.249241 |
| 11 | 1.041614 | 28.343755 |
| 12 | 1.074267 | 29.232294 |
| 13 | 1.123782 | 30.579663 |
| 14 | 1.123782 | 30.579663 |
| 15 | 1.135969 | 30.911304 |
| 16 | 1.135969 | 30.911304 |
| 17 | 1.374138 | 37.392196 |
| 18 | 1.385054 | 37.689229 |
| 19 | 1.699774 | 46.253199 |
| 20 | 1.720355 | 46.813239 |
-------------------------------------------------------------
*** 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| -13.563850 -13.563850| 0.142302 0.142302| 0.953653 0.953653| -13.428144 -13.428144|
| 2| 1.604061 1.604061| -0.900887 -0.900887| 0.975251 0.975251| 0.725471 0.725471|
| 3| 6.768835 6.768835| -0.198886 -0.198886| 0.991916 0.991916| 6.571557 6.571557|
| 4| 9.468443 9.468443| -1.008598 -1.008598| 0.965675 0.965675| 8.494466 8.494466|
| 5| 11.975787 11.975787| -0.489940 -0.489940| 0.982996 0.982996| 11.494178 11.494178|
| 6| 11.975787 11.975787| -0.489940 -0.489940| 0.982996 0.982996| 11.494178 11.494178|
| 7| 14.051809 14.051809| -0.862354 -0.862354| 0.932734 0.932734| 13.247462 13.247462|
| 8| 16.505648 16.505648| -0.690052 -0.690052| 0.969153 0.969153| 15.836881 15.836881|
| 9| 16.505648 16.505648| -0.690052 -0.690052| 0.969153 0.969153| 15.836881 15.836881|
| 10| 23.273652 23.273652| -0.845397 -0.845397| 0.858873 0.858873| 22.547562 22.547562|
| 11| 31.228175 31.228175| -0.598577 -0.598577| 0.541105 0.541105| 30.904282 30.904282|
| 12| 33.856785 33.856785| -0.608893 -0.608893| 0.497442 0.497442| 33.553896 33.553896|
| 13| 44.517309 44.517309| 0.294151 0.294151| 0.252522 0.252522| 44.591588 44.591588|
| 14| 49.759172 49.759172| -0.813426 -0.813426| 0.555481 0.555481| 49.307329 49.307329|
| 15| 49.759172 49.759172| -0.813426 -0.813426| 0.555481 0.555481| 49.307329 49.307329|
| 16| 51.806296 51.806296| -0.833965 -0.833965| 0.835899 0.835899| 51.109186 51.109186|
| 17| 51.806296 51.806296| -0.833965 -0.833965| 0.835899 0.835899| 51.109186 51.109186|
| 18| 52.311886 52.311886| -0.915799 -0.915799| 0.769984 0.769984| 51.606735 51.606735|
| 19| 52.311886 52.311886| -0.915799 -0.915799| 0.769984 0.769984| 51.606735 51.606735|
| 20| 55.731163 55.731163| -0.665168 -0.665168| 0.939055 0.939055| 55.106534 55.106534|
| 21| 55.731163 55.731163| -0.665168 -0.665168| 0.939055 0.939055| 55.106534 55.106534|
| 22| 55.780914 55.780914| -1.399118 -1.399118| 0.623211 0.623211| 54.908968 54.908968|
| 23| 57.999075 57.999075| -0.838088 -0.838088| 0.934922 0.934922| 57.215528 57.215528|
| 24| 57.999075 57.999075| -0.838088 -0.838088| 0.934922 0.934922| 57.215528 57.215528|
| 25| 59.954563 59.954563| -1.564075 -1.564075| 0.362520 0.362520| 59.387556 59.387556|
| 26| 64.722082 64.722082| -1.860722 -1.860722| 0.466268 0.466268| 63.854488 63.854488|
| 27| 64.722082 64.722082| -1.860722 -1.860722| 0.466268 0.466268| 63.854488 63.854488|
| 28| 81.183273 81.183273| -0.661811 -0.661811| 0.072110 0.072110| 81.135550 81.135550|
| 29| 83.092871 83.092871| 1.134528 1.134528| 0.159038 0.159038| 83.273304 83.273304|
| 30| 85.976156 85.976156| 0.302866 0.302866| 0.489750 0.489750| 86.124484 86.124484|
| 31| 119.430894 119.430894| -1.154681 -1.154681| 0.374068 0.374068| 118.998965 118.998965|
| 32| 119.891142 119.891142| -0.760867 -0.760867| 0.807140 0.807140| 119.277016 119.277016|
| 33| 119.891142 119.891142| -0.760867 -0.760867| 0.807140 0.807140| 119.277016 119.277016|
| 34| 123.160170 123.160170| -1.023565 -1.023565| 0.786369 0.786369| 122.355271 122.355271|
| 35| 123.160170 123.160170| -1.023565 -1.023565| 0.786369 0.786369| 122.355271 122.355271|
| 36| 129.739088 129.739088| -1.103633 -1.103633| 0.349196 0.349196| 129.353704 129.353704|
| 37| 163.035893 163.035893| -0.782297 -0.782297| 0.941326 0.941326| 162.299496 162.299496|
| 38| 163.035893 163.035893| -0.782297 -0.782297| 0.941326 0.941326| 162.299496 162.299496|
| 39| 164.193496 164.193496| -0.458336 -0.458336| 0.914378 0.914378| 163.774404 163.774404|
| 40| 164.546095 164.546095| -0.993215 -0.993215| 0.946102 0.946102| 163.606411 163.606411|
| 41| 164.546095 164.546095| -0.993215 -0.993215| 0.946102 0.946102| 163.606411 163.606411|
| 42| 164.733192 164.733192| -1.028971 -1.028971| 0.946592 0.946592| 163.759176 163.759176|
| 43| 164.733192 164.733192| -1.028971 -1.028971| 0.946592 0.946592| 163.759176 163.759176|
| 44| 165.561228 165.561228| -1.065602 -1.065602| 0.944630 0.944630| 164.554628 164.554628|
| 45| 165.561228 165.561228| -1.065602 -1.065602| 0.944630 0.944630| 164.554628 164.554628|
| 46| 165.744097 165.744097| -1.065512 -1.065512| 0.941448 0.941448| 164.740974 164.740974|
| 47| 165.744097 165.744097| -1.065512 -1.065512| 0.941448 0.941448| 164.740974 164.740974|
| 48| 168.039485 168.039485| -1.183293 -1.183293| 0.859221 0.859221| 167.022775 167.022775|
| 49| 168.039485 168.039485| -1.183293 -1.183293| 0.859221 0.859221| 167.022775 167.022775|
| 50| 175.634648 175.634648| -1.734302 -1.734302| 0.765005 0.765005| 174.307898 174.307898|
| 51| 218.852889 218.852889| -1.912925 -1.912925| 0.642706 0.642706| 217.623441 217.623441|
| 52| 218.852889 218.852889| -1.912925 -1.912925| 0.642706 0.642706| 217.623441 217.623441|
| 53| 220.649882 220.649882| -2.473819 -2.473819| 0.848418 0.848418| 218.551049 218.551049|
| 54| 220.649882 220.649882| -2.473819 -2.473819| 0.848418 0.848418| 218.551049 218.551049|
| 55| 222.393085 222.393085| -2.771069 -2.771069| 0.740312 0.740312| 220.341630 220.341630|
| 56| 222.393085 222.393085| -2.771069 -2.771069| 0.740312 0.740312| 220.341630 220.341630|
| 57| 222.794489 222.794489| -2.898168 -2.898168| 0.213160 0.213160| 222.176715 222.176715|
| 58| 227.236453 227.236453| -4.503254 -4.503254| 0.228876 0.228876| 226.205767 226.205767|
| 59| 227.236453 227.236453| -4.503254 -4.503254| 0.228876 0.228876| 226.205767 226.205767|
| 60| 242.878523 242.878523| -5.072423 -5.072423| 0.209038 0.209038| 241.818193 241.818193|
| 61| 261.921441 261.921441| -3.046018 -3.046018| 0.676769 0.676769| 259.859992 259.859992|
| 62| 263.710349 263.710349| -1.846046 -1.846046| 0.589108 0.589108| 262.622828 262.622828|
| 63| 263.710349 263.710349| -1.846046 -1.846046| 0.589108 0.589108| 262.622828 262.622828|
| 64| 263.983265 263.983265| -2.799093 -2.799093| 0.608470 0.608470| 262.280101 262.280101|
| 65| 265.613649 265.613649| -2.086522 -2.086522| 0.854746 0.854746| 263.830203 263.830203|
| 66| 265.613649 265.613649| -2.086522 -2.086522| 0.854746 0.854746| 263.830203 263.830203|
| 67| 267.859356 267.859356| -2.019265 -2.019265| 0.790799 0.790799| 266.262523 266.262523|
| 68| 271.286743 271.286743| -1.950594 -1.950594| 0.365244 0.365244| 270.574299 270.574299|
| 69| 609.399137 609.399137| -0.932537 -0.932537| 0.970657 0.970657| 608.493964 608.493964|
| 70| 628.485651 628.485651| -1.987017 -1.987017| 0.504299 0.504299| 627.483600 627.483600|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.428144 eV
UG0W0 LUMO energy: 0.725471 eV
UG0W0 HOMO-LUMO gap : 14.153615 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.036007 au
RPA@UG0W0 correlation energy: -0.031039 au
GM@UG0W0 total energy : -1.063711 au
GM@UG0W0 correlation energy: -0.058743 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.266505 | 7.251958 |
| 2 | 0.294198 | 8.005535 |
| 3 | 0.465885 | 12.677386 |
| 4 | 0.487337 | 13.261108 |
| 5 | 0.567420 | 15.440296 |
| 6 | 0.567420 | 15.440296 |
| 7 | 0.583848 | 15.887312 |
| 8 | 0.590480 | 16.067774 |
| 9 | 0.611886 | 16.650258 |
| 10 | 0.611886 | 16.650258 |
| 11 | 0.655276 | 17.830960 |
| 12 | 0.689749 | 18.769017 |
| 13 | 0.801499 | 21.809888 |
| 14 | 0.801499 | 21.809888 |
| 15 | 0.814364 | 22.159967 |
| 16 | 0.814364 | 22.159967 |
| 17 | 1.030373 | 28.037888 |
| 18 | 1.043951 | 28.407348 |
| 19 | 1.274684 | 34.685922 |
| 20 | 1.282391 | 34.895629 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 0.000000 0.000000 0.000000 0.000000
2 -0.000000 0.000000 -1.133891 1.285709 0.252169
3 0.000000 0.000000 -0.454666 0.206721 0.064206
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.000000 -0.000000 0.237630 0.056468 0.022229
9 -1.275669 -0.389762 -0.000000 1.779246 0.725797
10 -0.389762 1.275669 0.000000 1.779246 0.725797
11 0.000000 0.000000 -0.773909 0.598935 0.261645
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 -0.162628 0.072661 -0.000000 0.031728 0.016953
14 0.072661 0.162628 -0.000000 0.031728 0.016953
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 0.000000 0.000000 0.000000
17 -0.000000 0.000000 0.000000 0.000000 0.000000
18 0.000000 0.000000 0.214144 0.045857 0.031915
19 0.000000 -0.000000 -0.052762 0.002784 0.002366
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.251958 eV f = 0.0000 <S**2> = 0.3014
-------------------------------------------------------------
1A -> 2A = 0.694597
1A -> 4A = -0.121332
1B -> 2B = -0.694597
1B -> 4B = -0.121332
-------------------------------------------------------------
Excitation n. 2: 8.005535 eV f = 0.2522 <S**2> = 0.1333
-------------------------------------------------------------
1A -> 2A = -0.695114
1B -> 2B = -0.695114
-------------------------------------------------------------
Excitation n. 3: 12.677386 eV f = 0.0642 <S**2> = 1.1735
-------------------------------------------------------------
1A -> 3A = 0.692899
1B -> 3B = 0.692899
-------------------------------------------------------------
Excitation n. 4: 13.261108 eV f = 0.0000 <S**2> = 0.9853
-------------------------------------------------------------
1A -> 3A = 0.700377
1B -> 3B = -0.700377
-------------------------------------------------------------
Excitation n. 5: 15.440296 eV f = 0.0000 <S**2> = 1.2436
-------------------------------------------------------------
1A -> 5A = -0.693838
1A -> 8A = 0.130550
1B -> 5B = 0.644563
1B -> 6B = -0.258104
-------------------------------------------------------------
Excitation n. 6: 15.440296 eV f = 0.0000 <S**2> = 1.2436
-------------------------------------------------------------
1A -> 6A = -0.693838
1A -> 9A = -0.130550
1B -> 5B = -0.258104
1B -> 6B = -0.644563
-------------------------------------------------------------
Excitation n. 7: 15.887312 eV f = 0.0000 <S**2> = 0.9582
-------------------------------------------------------------
1A -> 2A = 0.120196
1A -> 4A = 0.690053
1B -> 2B = -0.120196
1B -> 4B = 0.690053
-------------------------------------------------------------
Excitation n. 8: 16.067774 eV f = 0.0222 <S**2> = 0.7867
-------------------------------------------------------------
1A -> 4A = -0.685205
1A -> 7A = -0.116400
1B -> 4B = 0.685205
1B -> 7B = 0.116400
-------------------------------------------------------------
Excitation n. 9: 16.650258 eV f = 0.7258 <S**2> = 0.7862
-------------------------------------------------------------
1A -> 5A = -0.566892
1A -> 6A = 0.384974
1A -> 8A = 0.151230
1B -> 5B = -0.663453
1B -> 6B = -0.171467
1B -> 8B = -0.169725
-------------------------------------------------------------
Excitation n. 10: 16.650258 eV f = 0.7258 <S**2> = 0.7862
-------------------------------------------------------------
1A -> 5A = 0.384974
1A -> 6A = 0.566892
1A -> 9A = 0.151230
1B -> 5B = 0.171467
1B -> 6B = -0.663453
1B -> 9B = 0.169725
-------------------------------------------------------------
Excitation n. 11: 17.830960 eV f = 0.2616 <S**2> = 1.2244
-------------------------------------------------------------
1A -> 4A = -0.129757
1A -> 7A = 0.682610
1B -> 4B = 0.129757
1B -> 7B = -0.682610
-------------------------------------------------------------
Excitation n. 12: 18.769017 eV f = 0.0000 <S**2> = 0.6786
-------------------------------------------------------------
1A -> 7A = 0.697231
1B -> 7B = 0.697231
-------------------------------------------------------------
Excitation n. 13: 21.809888 eV f = 0.0170 <S**2> = 1.2127
-------------------------------------------------------------
1A -> 6A = -0.168205
1A -> 8A = 0.229302
1A -> 9A = 0.645287
1B -> 6B = 0.143445
1B -> 8B = -0.598790
1B -> 9B = 0.332302
-------------------------------------------------------------
Excitation n. 14: 21.809888 eV f = 0.0170 <S**2> = 1.2127
-------------------------------------------------------------
1A -> 5A = -0.168205
1A -> 8A = -0.645287
1A -> 9A = 0.229302
1B -> 5B = -0.143445
1B -> 8B = 0.332302
1B -> 9B = 0.598790
-------------------------------------------------------------
Excitation n. 15: 22.159967 eV f = 0.0000 <S**2> = 0.7572
-------------------------------------------------------------
1A -> 6A = -0.103395
1A -> 8A = 0.473848
1A -> 9A = 0.507548
1B -> 5B = -0.111515
1B -> 8B = 0.691097
-------------------------------------------------------------
Excitation n. 16: 22.159967 eV f = 0.0000 <S**2> = 0.7572
-------------------------------------------------------------
1A -> 5A = -0.103395
1A -> 8A = -0.507548
1A -> 9A = 0.473848
1B -> 6B = -0.111515
1B -> 9B = -0.691097
-------------------------------------------------------------
Excitation n. 17: 28.037888 eV f = 0.0000 <S**2> = 1.2982
-------------------------------------------------------------
1A -> 10A = -0.695777
1B -> 10B = -0.695777
-------------------------------------------------------------
Excitation n. 18: 28.407348 eV f = 0.0319 <S**2> = 0.7023
-------------------------------------------------------------
1A -> 10A = -0.697112
1B -> 10B = 0.697112
-------------------------------------------------------------
Excitation n. 19: 34.685922 eV f = 0.0024 <S**2> = 1.1010
-------------------------------------------------------------
1A -> 11A = -0.700602
1B -> 11B = -0.700602
-------------------------------------------------------------
Excitation n. 20: 34.895629 eV f = 0.0000 <S**2> = 0.9671
-------------------------------------------------------------
1A -> 11A = 0.690813
1A -> 12A = -0.137846
1B -> 11B = -0.690813
1B -> 12B = -0.137846
Thomas-Reiche-Kuhn sum rule = 2.120029
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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 = -1.0049683299
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.472 seconds
Total CPU time for QuAcK = 19.730 seconds
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