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sfBSE/output/H2/BSE/h2_bse_31.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000091 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.439368 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 3.7794522509
------------------
Nuclear repulsion energy = 0.2645886053
------------------
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 = 1.134 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9032062011 | -0.4777538339 | 1.000000 |
| 2 | -0.9353804096 | -0.4450966869 | 0.034323 |
| 3 | -0.9490876641 | -0.4563026301 | 0.041959 |
| 4 | -0.9674323926 | -0.4885023928 | 0.045783 |
| 5 | -0.9854411130 | -0.5284638077 | 0.039382 |
| 6 | -0.9967745983 | -0.5624169250 | 0.027193 |
| 7 | -1.0017328602 | -0.5849843503 | 0.016229 |
| 8 | -1.0034518958 | -0.5981388579 | 0.008954 |
| 9 | -1.0039758967 | -0.6053476717 | 0.004756 |
| 10 | -1.0041252870 | -0.6091857626 | 0.002482 |
| 11 | -1.0041664474 | -0.6112000373 | 0.001286 |
| 12 | -1.0041775920 | -0.6122490763 | 0.000664 |
| 13 | -1.0041805827 | -0.6127930875 | 0.000342 |
| 14 | -1.0041813816 | -0.6130745131 | 0.000176 |
| 15 | -1.0041815945 | -0.6132198937 | 0.000091 |
| 16 | -1.0041816512 | -0.6132949339 | 0.000047 |
| 17 | -1.0041816663 | -0.6133336484 | 0.000024 |
| 18 | -1.0041816703 | -0.6133536163 | 0.000012 |
| 19 | -1.0041816713 | -0.6133639135 | 0.000006 |
| 20 | -1.0041816716 | -0.6133692232 | 0.000003 |
| 21 | -1.0041816717 | -0.6133719609 | 0.000002 |
| 22 | -1.0041816717 | -0.6133733724 | 0.000001 |
| 23 | -1.0041816717 | -0.6133741002 | 0.000000 |
| 24 | -1.0041816717 | -0.6133744755 | 0.000000 |
| 25 | -1.0041816717 | -0.6133746689 | 0.000000 |
| 26 | -1.0041816717 | -0.6133747687 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5401597592 au
One-electron a energy: -0.7700798796 au
One-electron b energy: -0.7700798796 au
Kinetic energy: 0.9752856947 au
Kinetic a energy: 0.4876428474 au
Kinetic b energy: 0.4876428474 au
Potential energy: -2.5154454539 au
Potential a energy: -1.2577227269 au
Potential b energy: -1.2577227269 au
-------------------------------------------------
Two-electron energy: 0.2713894821 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2713894821 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8847642508 au
Hartree aa energy: 0.3066873843 au
Hartree ab energy: 0.2713894821 au
Hartree bb energy: 0.3066873843 au
Exchange energy: -0.6133747687 au
Exchange a energy: -0.3066873843 au
Exchange b energy: -0.3066873843 au
-------------------------------------------------
Electronic energy: -1.2687702771 au
Nuclear repulsion: 0.2645886053 au
UHF energy: -1.0041816717 au
-------------------------------------------------
UHF HOMO a energy: -13.570056 eV
UHF LUMO a energy: 1.581073 eV
UHF HOMOa-LUMOa gap: 15.151129 eV
-------------------------------------------------
UHF HOMO b energy: -13.570056 eV
UHF LUMO b energy: 1.581073 eV
UHF HOMOb-LUMOb gap : 15.151129 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.147507
<S**2> (exact) : 0.000000
<S**2> : 0.902946
-------------------------------------------------
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 -0.99750095 0.20240780 -0.10946325 0.11526544 0.00000000
2 0.00669421 0.00877941 -0.24817235 -0.05709062 0.00000000
3 0.00606334 -0.00313344 2.63450601 0.41550936 0.00000000
4 0.00130328 0.27112838 -2.18454319 -0.82508364 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.58395516
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01189762
7 -0.00055089 0.00644652 0.04816621 -0.14597037 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -2.10545699
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.04289702
10 0.00175935 -0.03309600 -0.16435808 0.52294641 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 1.18465900
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02413649
13 -0.00391511 -0.01432332 0.09148448 -0.29077059 0.00000000
14 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00005665
17 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000115
19 -0.00064525 0.00044106 -0.02080672 -0.00511605 0.00000000
20 -0.00038595 0.00327231 -0.27108349 -0.04323657 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00277353
23 -0.00038595 0.00327231 -0.27108349 -0.04323657 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00005651
25 -0.00143653 -0.00274456 -0.28919389 -0.02563042 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.85134407
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00775713
28 -0.00025901 0.00584379 0.03194541 -0.09806683 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.38073264
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.37918830
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01734546
33 -0.00025901 0.00584379 0.03194541 -0.09806683 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00772566
35 -0.00076042 0.01077523 0.06668636 -0.20907701 0.00000000
36 -0.08912789 -0.74509053 -0.04266693 -0.02068079 0.00000000
37 0.00810538 -0.02232833 -0.02778054 0.36080842 0.00000000
38 0.02415558 0.77822220 0.39555843 -2.96878185 0.00000000
39 0.01485498 -0.97989205 0.22394992 2.15275818 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.40427308
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00823674
42 0.00059612 0.00748284 -0.10305266 0.04095390 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.46898202
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.02992935
45 0.00163825 -0.02978808 0.37333646 -0.14100413 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.75701643
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01542361
48 0.00683162 0.01538456 -0.18085547 0.06189500 0.00000000
49 -0.00040777 -0.00880168 -0.00569644 0.02508740 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00052734
52 -0.00040777 -0.00880168 -0.00569644 0.02508740 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00001074
54 -0.00037969 -0.00814833 -0.00155986 0.02151318 0.00000000
55 -0.00036328 -0.07714596 -0.03952735 0.31266184 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00616956
58 -0.00036328 -0.07714596 -0.03952735 0.31266184 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012570
60 -0.00201444 -0.08013869 -0.05962525 0.33197649 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.59258001
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00539937
63 -0.00005198 0.00506194 -0.07045233 0.02693362 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.26500984
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.26281035
67 0.00000000 0.00000000 0.00000000 0.00000000 0.01207335
68 -0.00005198 0.00506194 -0.07045233 0.02693362 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00535455
70 0.00004792 0.01159811 -0.14780532 0.05647050 0.00000000
6 7 8 9 10
1 0.00000000 0.00709416 0.00000000 0.00000000 0.41610033
2 0.00000000 -0.05423601 0.00000000 0.00000000 0.08498555
3 0.00000000 0.51581054 0.00000000 0.00000000 -0.74101305
4 0.00000000 -0.25703115 0.00000000 0.00000000 0.88176730
5 0.01189762 0.00000000 0.40477638 0.12092709 0.00000000
6 -0.58395516 0.00000000 0.12092709 -0.40477638 0.00000000
7 0.00000000 -0.48105804 0.00000000 0.00000000 0.63102610
8 -0.04289702 0.00000000 -1.46363019 -0.43726007 0.00000000
9 2.10545699 0.00000000 -0.43726007 1.46363019 0.00000000
10 0.00000000 1.71838037 0.00000000 0.00000000 -2.32093544
11 0.02413649 0.00000000 0.89232610 0.26658276 0.00000000
12 -1.18465900 0.00000000 0.26658276 -0.89232610 0.00000000
13 0.00000000 -0.98996758 0.00000000 0.00000000 1.66330637
14 0.00000000 -0.00193500 0.00000000 0.00000000 0.00782211
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000115 0.00000000 0.00241542 0.00072161 0.00000000
17 0.00000000 -0.00193500 0.00000000 0.00000000 0.00782211
18 -0.00005665 0.00000000 0.00072161 -0.00241542 0.00000000
19 0.00000000 -0.01179084 0.00000000 0.00000000 0.00290844
20 0.00000000 -0.06696517 0.00000000 0.00000000 0.08383074
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00005651 0.00000000 -0.01731374 -0.00517249 0.00000000
23 0.00000000 -0.06696517 0.00000000 0.00000000 0.08383074
24 -0.00277353 0.00000000 -0.00517249 0.01731374 0.00000000
25 0.00000000 -0.00926855 0.00000000 0.00000000 0.09921058
26 0.01734546 0.00000000 0.58497723 0.17476217 0.00000000
27 -0.38073264 0.00000000 0.07815602 -0.26160977 0.00000000
28 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
29 0.00775713 0.00000000 0.26160977 0.07815602 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00772566 0.00000000 0.26345965 0.07870867 0.00000000
32 -0.85134407 0.00000000 0.17476217 -0.58497723 0.00000000
33 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
34 -0.37918830 0.00000000 0.07870867 -0.26345965 0.00000000
35 0.00000000 -0.68936130 0.00000000 0.00000000 0.91847830
36 0.00000000 0.07896239 0.00000000 0.00000000 -0.26874288
37 0.00000000 -0.11878415 0.00000000 0.00000000 -0.01630009
38 0.00000000 0.86520842 0.00000000 0.00000000 0.38865559
39 0.00000000 -0.36699280 0.00000000 0.00000000 -0.84059476
40 0.00823674 0.00000000 -0.64365237 -0.19229139 0.00000000
41 -0.40427308 0.00000000 -0.19229139 0.64365237 0.00000000
42 0.00000000 0.42990105 0.00000000 0.00000000 0.74635002
43 -0.02992935 0.00000000 2.34600628 0.70087025 0.00000000
44 1.46898202 0.00000000 0.70087025 -2.34600628 0.00000000
45 0.00000000 -1.54635296 0.00000000 0.00000000 -2.75281974
46 0.01542361 0.00000000 -1.30552377 -0.39002571 0.00000000
47 -0.75701643 0.00000000 -0.39002571 1.30552377 0.00000000
48 0.00000000 0.79852013 0.00000000 0.00000000 1.83135073
49 0.00000000 -0.00392902 0.00000000 0.00000000 -0.00446902
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00001074 0.00000000 0.00170688 0.00050993 0.00000000
52 0.00000000 -0.00392902 0.00000000 0.00000000 -0.00446902
53 -0.00052734 0.00000000 0.00050993 -0.00170688 0.00000000
54 0.00000000 -0.01433125 0.00000000 0.00000000 -0.00161475
55 0.00000000 -0.10575903 0.00000000 0.00000000 -0.03806474
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00012570 0.00000000 -0.01106846 -0.00330671 0.00000000
58 0.00000000 -0.10575903 0.00000000 0.00000000 -0.03806474
59 0.00616956 0.00000000 -0.00330671 0.01106846 0.00000000
60 0.00000000 -0.04677949 0.00000000 0.00000000 -0.04738606
61 0.01207335 0.00000000 -0.93573413 -0.27955092 0.00000000
62 -0.26500984 0.00000000 -0.12501897 0.41847303 0.00000000
63 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
64 0.00539937 0.00000000 -0.41847303 -0.12501897 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00535455 0.00000000 -0.41979135 -0.12541282 0.00000000
67 -0.59258001 0.00000000 -0.27955092 0.93573413 0.00000000
68 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
69 -0.26281035 0.00000000 -0.12541282 0.41979135 0.00000000
70 0.00000000 0.61673824 0.00000000 0.00000000 1.08555847
11 12 13 14 15
1 -2.77605372 0.69078998 -0.33184424 0.00000000 0.00000000
2 -1.29950112 0.51276557 -0.04869312 0.00000000 0.00000000
3 6.58740033 -2.19672272 0.75891155 0.00000000 0.00000000
4 -0.62143762 0.38622165 -0.03965388 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 2.00103330 -0.54070990
6 0.00000000 0.00000000 0.00000000 0.54070990 2.00103330
7 0.05674765 -0.20486203 1.51318832 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -7.60059093 2.05379628
9 0.00000000 0.00000000 0.00000000 -2.05379628 -7.60059093
10 -0.20471423 0.79323531 -5.63453922 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.42666187 -0.38550593
12 0.00000000 0.00000000 0.00000000 0.38550593 1.42666187
13 0.17539455 -0.50751645 1.07733987 0.00000000 0.00000000
14 -0.05941232 0.01257770 -0.04346058 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.01046109 0.00282675
17 -0.05941232 0.01257770 -0.04346058 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00282675 -0.01046109
19 -0.05285603 0.01840493 0.05984284 0.00000000 0.00000000
20 -0.92942705 0.31002436 0.06823567 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.07575423 -0.02046995
23 -0.92942705 0.31002436 0.06823567 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02046995 0.07575423
25 -0.96979864 0.29985829 -0.65897285 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.95782575 -0.79924990
27 0.00000000 0.00000000 0.00000000 0.35743542 1.32277989
28 0.03642181 -0.12212130 1.01417487 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.32277989 -0.35743542
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.32253494 -0.35736923
32 0.00000000 0.00000000 0.00000000 0.79924990 2.95782575
33 0.03642181 -0.12212130 1.01417487 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.35736923 1.32253494
35 0.07993912 -0.30556608 2.20126772 0.00000000 0.00000000
36 -0.87063736 -2.83443438 -0.39244924 0.00000000 0.00000000
37 -0.21155408 -1.35990685 -0.07397824 0.00000000 0.00000000
38 1.43792477 6.73079711 0.90769664 0.00000000 0.00000000
39 0.04025963 -0.63873385 -0.12447233 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.64354786 -0.17389651
41 0.00000000 0.00000000 0.00000000 0.17389651 0.64354786
42 0.17375083 -0.12854270 -1.33379844 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -2.42162597 0.65436049
44 0.00000000 0.00000000 0.00000000 -0.65436049 -2.42162597
45 -0.67048559 0.49004360 4.92522405 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.34065883 -0.09205124
47 0.00000000 0.00000000 0.00000000 0.09205124 0.34065883
48 0.44207890 -0.35914473 -0.86732981 0.00000000 0.00000000
49 -0.02046558 -0.05969899 -0.04451455 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.02055196 -0.00555345
52 -0.02046558 -0.05969899 -0.04451455 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00555345 0.02055196
54 -0.01117014 -0.05794462 0.05886522 0.00000000 0.00000000
55 -0.21220520 -0.99158185 0.04123128 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.14736802 0.03982110
58 -0.21220520 -0.99158185 0.04123128 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.03982110 -0.14736802
60 -0.25024358 -1.01179653 -0.66669416 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.95867295 -0.25904814
62 0.00000000 0.00000000 0.00000000 0.11584985 0.42873158
63 0.10314791 -0.07767230 -0.89787353 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.42873158 -0.11584985
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.42358788 -0.11445994
67 0.00000000 0.00000000 0.00000000 0.25904814 0.95867295
68 0.10314791 -0.07767230 -0.89787353 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.11445994 0.42358788
70 0.25983457 -0.18858696 -1.93478554 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.22047410
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00607765
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.42830735
4 0.00000000 0.00000000 0.00000000 0.00000000 0.55017924
5 0.83557595 0.09675394 0.14396434 0.07133180 0.00000000
6 0.09675394 -0.83557595 0.07133180 -0.14396434 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 1.68218164
8 -3.18205628 -0.36846019 -0.52536507 -0.26030916 0.00000000
9 -0.36846019 3.18205628 -0.26030916 0.52536507 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -6.51851186
11 0.71997953 0.08336867 0.10482986 0.05194135 0.00000000
12 0.08336867 -0.71997953 0.05194135 -0.10482986 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.78293770
14 0.00000000 0.00000000 0.00000000 0.00000000 0.01368669
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.05385600 0.00623615 0.08844674 0.04382380 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.01368669
18 0.00623615 -0.05385600 0.04382380 -0.08844674 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01374706
20 0.00000000 0.00000000 0.00000000 0.00000000 0.01053413
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 -1.42980321 1.96379953 -0.08191299 -0.19698786
64 -0.17772555 0.00000000 0.00000000 0.00000000 0.00000000
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69 2.05193565 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.31260503 4.15101578 -0.07542143 -0.32543545
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.08912789 0.74509053 0.04266693 -0.02068079 0.00000000
2 -0.00810538 0.02232833 0.02778054 0.36080842 0.00000000
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11 12 13 14 15
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61 -0.25190604 0.00000000 0.00000000 0.00000000 0.00000000
62 1.08012856 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374
64 -0.11265581 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.11188164 0.00000000 0.00000000 0.00000000 0.00000000
67 2.41524089 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374
69 1.07270593 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.43059830 3.52348807 -0.07039255 -0.32665069
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49869037
2 0.05810336
3 0.24943892
4 0.34837443
5 0.44154220
6 0.44154220
7 0.50842993
8 0.60208958
9 0.60208958
10 0.84629270
11 1.14483464
12 1.24375713
13 1.65567253
14 1.82616799
15 1.82616799
16 1.90087854
17 1.90087854
18 1.93977106
19 1.93977106
20 2.03109610
21 2.05283703
22 2.05283703
23 2.12662364
24 2.12662364
25 2.17322779
26 2.34871841
27 2.34871841
28 2.92995049
29 3.05902145
30 3.15413640
31 4.35409686
32 4.41113127
33 4.41113127
34 4.52174332
35 4.52174332
36 4.78382124
37 6.01092070
38 6.01092070
39 6.03836085
40 6.05033957
41 6.05033957
42 6.05388288
43 6.05388288
44 6.08448467
45 6.08448467
46 6.08781343
47 6.08781343
48 6.14816049
49 6.14816049
50 6.36047229
51 8.04494429
52 8.04494429
53 8.11133610
54 8.11133610
55 8.14761211
56 8.17012268
57 8.17012268
58 8.32556302
59 8.32556302
60 8.85830315
61 9.62236572
62 9.69063079
63 9.69063079
64 9.70092516
65 9.76069294
66 9.76069294
67 9.80114100
68 9.96781824
69 22.30823842
70 23.08621246
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49869037
2 0.05810336
3 0.24943892
4 0.34837443
5 0.44154220
6 0.44154220
7 0.50842993
8 0.60208958
9 0.60208958
10 0.84629270
11 1.14483464
12 1.24375713
13 1.65567253
14 1.82616799
15 1.82616799
16 1.90087854
17 1.90087854
18 1.93977106
19 1.93977106
20 2.03109610
21 2.05283703
22 2.05283703
23 2.12662364
24 2.12662364
25 2.17322779
26 2.34871841
27 2.34871841
28 2.92995049
29 3.05902145
30 3.15413640
31 4.35409686
32 4.41113127
33 4.41113127
34 4.52174332
35 4.52174332
36 4.78382124
37 6.01092070
38 6.01092070
39 6.03836085
40 6.05033957
41 6.05033957
42 6.05388288
43 6.05388288
44 6.08448467
45 6.08448467
46 6.08781343
47 6.08781343
48 6.14816049
49 6.14816049
50 6.36047229
51 8.04494429
52 8.04494429
53 8.11133610
54 8.11133610
55 8.14761211
56 8.17012268
57 8.17012268
58 8.32556302
59 8.32556302
60 8.85830315
61 9.62236572
62 9.69063079
63 9.69063079
64 9.70092516
65 9.76069294
66 9.76069294
67 9.80114100
68 9.96781824
69 22.30823842
70 23.08621246
Total CPU time for UHF = 2.081 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.833 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 | 0.563551 | 15.335000 |
| 2 | 0.580910 | 15.807364 |
| 3 | 0.778089 | 21.172879 |
| 4 | 0.796843 | 21.683203 |
| 5 | 0.851297 | 23.164984 |
| 6 | 0.865492 | 23.551246 |
| 7 | 0.963250 | 26.211380 |
| 8 | 0.963250 | 26.211380 |
| 9 | 1.001543 | 27.253362 |
| 10 | 1.001543 | 27.253362 |
| 11 | 1.034466 | 28.149259 |
| 12 | 1.066122 | 29.010644 |
| 13 | 1.119969 | 30.475899 |
| 14 | 1.119969 | 30.475899 |
| 15 | 1.131060 | 30.777709 |
| 16 | 1.131060 | 30.777709 |
| 17 | 1.366110 | 37.173747 |
| 18 | 1.376010 | 37.443151 |
| 19 | 1.698403 | 46.215908 |
| 20 | 1.717085 | 46.724252 |
-------------------------------------------------------------
*** 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| -13.570056 -13.570056| 0.137109 0.137109| 0.954454 0.954454| -13.439192 -13.439192|
| 2| 1.581073 1.581073| -0.895271 -0.895271| 0.975677 0.975677| 0.707578 0.707578|
| 3| 6.787579 6.787579| -0.193174 -0.193174| 0.992137 0.992137| 6.595923 6.595923|
| 4| 9.479751 9.479751| -1.000159 -1.000159| 0.966084 0.966084| 8.513514 8.513514|
| 5| 12.014975 12.014975| -0.476482 -0.476482| 0.983428 0.983428| 11.546389 11.546389|
| 6| 12.014975 12.014975| -0.476482 -0.476482| 0.983428 0.983428| 11.546389 11.546389|
| 7| 13.835083 13.835083| -0.832772 -0.832772| 0.939452 0.939452| 13.052734 13.052734|
| 8| 16.383692 16.383692| -0.677559 -0.677559| 0.970129 0.970129| 15.726373 15.726373|
| 9| 16.383692 16.383692| -0.677559 -0.677559| 0.970129 0.970129| 15.726373 15.726373|
| 10| 23.028797 23.028797| -1.000823 -1.000823| 0.476921 0.476921| 22.551484 22.551484|
| 11| 31.152537 31.152537| -0.560947 -0.560947| 0.522852 0.522852| 30.859245 30.859245|
| 12| 33.844355 33.844355| -0.700563 -0.700563| 0.521777 0.521777| 33.478818 33.478818|
| 13| 45.053144 45.053144| -0.377581 -0.377581| 0.645145 0.645145| 44.809550 44.809550|
| 14| 49.692562 49.692562| -0.849733 -0.849733| 0.699363 0.699363| 49.098290 49.098290|
| 15| 49.692562 49.692562| -0.849733 -0.849733| 0.699363 0.699363| 49.098290 49.098290|
| 16| 51.725540 51.725540| -0.953742 -0.953742| 0.846557 0.846557| 50.918143 50.918143|
| 17| 51.725540 51.725540| -0.953742 -0.953742| 0.846557 0.846557| 50.918143 50.918143|
| 18| 52.783859 52.783859| -1.181394 -1.181394| 0.575714 0.575714| 52.103714 52.103714|
| 19| 52.783859 52.783859| -1.181394 -1.181394| 0.575714 0.575714| 52.103714 52.103714|
| 20| 55.268940 55.268940| -1.377039 -1.377039| 0.667199 0.667199| 54.350181 54.350181|
| 21| 55.860541 55.860541| -0.663131 -0.663131| 0.940910 0.940910| 55.236594 55.236594|
| 22| 55.860541 55.860541| -0.663131 -0.663131| 0.940910 0.940910| 55.236594 55.236594|
| 23| 57.868377 57.868377| -0.814095 -0.814095| 0.936490 0.936490| 57.105985 57.105985|
| 24| 57.868377 57.868377| -0.814095 -0.814095| 0.936490 0.936490| 57.105985 57.105985|
| 25| 59.136540 59.136540| -1.353468 -1.353468| 0.575942 0.575942| 58.357021 58.357021|
| 26| 63.911883 63.911883| -1.616509 -1.616509| 0.594906 0.594906| 62.950213 62.950213|
| 27| 63.911883 63.911883| -1.616509 -1.616509| 0.594906 0.594906| 62.950213 62.950213|
| 28| 79.728014 79.728014| -2.080672 -2.080672| 0.219745 0.219745| 79.270796 79.270796|
| 29| 83.240214 83.240214| 0.271036 0.271036| 0.202719 0.202719| 83.295158 83.295158|
| 30| 85.828423 85.828423| 0.102655 0.102655| 0.605023 0.605023| 85.890532 85.890532|
| 31| 118.481010 118.481010| -0.864979 -0.864979| 0.342298 0.342298| 118.184930 118.184930|
| 32| 120.032996 120.032996| -0.755560 -0.755560| 0.809266 0.809266| 119.421547 119.421547|
| 33| 120.032996 120.032996| -0.755560 -0.755560| 0.809266 0.809266| 119.421547 119.421547|
| 34| 123.042903 123.042903| -0.972693 -0.972693| 0.655783 0.655783| 122.405028 122.405028|
| 35| 123.042903 123.042903| -0.972693 -0.972693| 0.655783 0.655783| 122.405028 122.405028|
| 36| 130.174406 130.174406| -1.393720 -1.393720| 0.660953 0.660953| 129.253223 129.253223|
| 37| 163.565483 163.565483| -0.826591 -0.826591| 0.926425 0.926425| 162.799708 162.799708|
| 38| 163.565483 163.565483| -0.826591 -0.826591| 0.926425 0.926425| 162.799708 162.799708|
| 39| 164.312168 164.312168| -0.514418 -0.514418| 0.892504 0.892504| 163.853048 163.853048|
| 40| 164.638125 164.638125| -0.982730 -0.982730| 0.947125 0.947125| 163.707357 163.707357|
| 41| 164.638125 164.638125| -0.982730 -0.982730| 0.947125 0.947125| 163.707357 163.707357|
| 42| 164.734544 164.734544| -1.003045 -1.003045| 0.947760 0.947760| 163.783899 163.783899|
| 43| 164.734544 164.734544| -1.003045 -1.003045| 0.947760 0.947760| 163.783899 163.783899|
| 44| 165.567261 165.567261| -1.039850 -1.039850| 0.945787 0.945787| 164.583785 164.583785|
| 45| 165.567261 165.567261| -1.039850 -1.039850| 0.945787 0.945787| 164.583785 164.583785|
| 46| 165.657841 165.657841| -1.037597 -1.037597| 0.943691 0.943691| 164.678670 164.678670|
| 47| 165.657841 165.657841| -1.037597 -1.037597| 0.943691 0.943691| 164.678670 164.678670|
| 48| 167.299968 167.299968| -1.110449 -1.110449| 0.922997 0.922997| 166.275027 166.275027|
| 49| 167.299968 167.299968| -1.110449 -1.110449| 0.922997 0.922997| 166.275027 166.275027|
| 50| 173.077267 173.077267| -1.375255 -1.375255| 0.869822 0.869822| 171.881039 171.881039|
| 51| 218.914085 218.914085| -2.022663 -2.022663| 0.858822 0.858822| 217.176977 217.176977|
| 52| 218.914085 218.914085| -2.022663 -2.022663| 0.858822 0.858822| 217.176977 217.176977|
| 53| 220.720698 220.720698| -2.441730 -2.441730| 0.854418 0.854418| 218.634439 218.634439|
| 54| 220.720698 220.720698| -2.441730 -2.441730| 0.854418 0.854418| 218.634439 218.634439|
| 55| 221.707818 221.707818| -1.263046 -1.263046| 0.466129 0.466129| 221.119075 221.119075|
| 56| 222.320362 222.320362| -2.652713 -2.652713| 0.820572 0.820572| 220.143620 220.143620|
| 57| 222.320362 222.320362| -2.652713 -2.652713| 0.820572 0.820572| 220.143620 220.143620|
| 58| 226.550109 226.550109| -3.630960 -3.630960| 0.408108 0.408108| 225.068284 225.068284|
| 59| 226.550109 226.550109| -3.630960 -3.630960| 0.408108 0.408108| 225.068284 225.068284|
| 60| 241.046706 241.046706| -3.495691 -3.495691| 0.346921 0.346921| 239.833979 239.833979|
| 61| 261.837908 261.837908| -3.202935 -3.202935| 0.404772 0.404772| 260.541451 260.541451|
| 62| 263.695495 263.695495| -2.007548 -2.007548| 0.744706 0.744706| 262.200463 262.200463|
| 63| 263.695495 263.695495| -2.007548 -2.007548| 0.744706 0.744706| 262.200463 262.200463|
| 64| 263.975619 263.975619| -2.941659 -2.941659| 0.641205 0.641205| 262.089411 262.089411|
| 65| 265.601983 265.601983| -2.081644 -2.081644| 0.861756 0.861756| 263.808115 263.808115|
| 66| 265.601983 265.601983| -2.081644 -2.081644| 0.861756 0.861756| 263.808115 263.808115|
| 67| 266.702631 266.702631| -2.259694 -2.259694| 0.597491 0.597491| 265.352485 265.352485|
| 68| 271.238150 271.238150| -2.665667 -2.665667| 0.300439 0.300439| 270.437280 270.437280|
| 69| 607.038087 607.038087| -0.898445 -0.898445| 0.971758 0.971758| 606.165016 606.165016|
| 70| 628.207839 628.207839| -2.642838 -2.642838| 0.521674 0.521674| 626.829140 626.829140|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.439192 eV
UG0W0 LUMO energy: 0.707578 eV
UG0W0 HOMO-LUMO gap : 14.146770 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.034846 au
RPA@UG0W0 correlation energy: -0.030665 au
GM@UG0W0 total energy : -1.062263 au
GM@UG0W0 correlation energy: -0.058081 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.271665 | 7.392386 |
| 2 | 0.295782 | 8.048635 |
| 3 | 0.467221 | 12.713735 |
| 4 | 0.487203 | 13.257468 |
| 5 | 0.570143 | 15.514387 |
| 6 | 0.570143 | 15.514387 |
| 7 | 0.588493 | 16.013698 |
| 8 | 0.593323 | 16.145149 |
| 9 | 0.611531 | 16.640602 |
| 10 | 0.611531 | 16.640602 |
| 11 | 0.650371 | 17.697490 |
| 12 | 0.683217 | 18.591276 |
| 13 | 0.803186 | 21.855812 |
| 14 | 0.803186 | 21.855812 |
| 15 | 0.814701 | 22.169155 |
| 16 | 0.814701 | 22.169155 |
| 17 | 1.032753 | 28.102634 |
| 18 | 1.045468 | 28.448628 |
| 19 | 1.273668 | 34.658272 |
| 20 | 1.280476 | 34.843536 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.097738 1.205028 0.237617
3 -0.000000 0.000000 0.466937 0.218030 0.067912
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 0.259859 0.067527 0.026710
9 0.548952 -1.216067 0.000000 1.780168 0.725752
10 1.216067 0.548952 -0.000000 1.780168 0.725752
11 -0.000000 -0.000000 -0.785131 0.616431 0.267272
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.168862 0.003055 -0.000000 0.028524 0.015273
14 0.003055 -0.168862 0.000000 0.028524 0.015273
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 0.223630 0.050010 0.034856
19 -0.000000 0.000000 -0.050890 0.002590 0.002199
20 -0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.392386 eV f = 0.0000 <S**2> = 0.2784
-------------------------------------------------------------
1A -> 2A = -0.695348
1A -> 4A = -0.115580
1B -> 2B = -0.695348
1B -> 4B = 0.115580
-------------------------------------------------------------
Excitation n. 2: 8.048635 eV f = 0.2376 <S**2> = 0.1395
-------------------------------------------------------------
1A -> 2A = 0.695489
1B -> 2B = -0.695489
-------------------------------------------------------------
Excitation n. 3: 12.713735 eV f = 0.0679 <S**2> = 1.1484
-------------------------------------------------------------
1A -> 3A = -0.693443
1B -> 3B = 0.693443
-------------------------------------------------------------
Excitation n. 4: 13.257468 eV f = 0.0000 <S**2> = 0.9887
-------------------------------------------------------------
1A -> 3A = -0.701434
1B -> 3B = -0.701434
-------------------------------------------------------------
Excitation n. 5: 15.514387 eV f = 0.0000 <S**2> = 1.2172
-------------------------------------------------------------
1A -> 5A = 0.674122
1A -> 6A = 0.159477
1A -> 8A = 0.122445
1B -> 5B = -0.666474
1B -> 6B = 0.188910
1B -> 9B = -0.135274
-------------------------------------------------------------
Excitation n. 6: 15.514387 eV f = 0.0000 <S**2> = 1.2172
-------------------------------------------------------------
1A -> 5A = -0.159477
1A -> 6A = 0.674122
1A -> 9A = 0.122445
1B -> 5B = 0.188910
1B -> 6B = 0.666474
1B -> 8B = 0.135274
-------------------------------------------------------------
Excitation n. 7: 16.013698 eV f = 0.0000 <S**2> = 0.9515
-------------------------------------------------------------
1A -> 2A = 0.115562
1A -> 4A = -0.691784
1B -> 2B = 0.115562
1B -> 4B = 0.691784
-------------------------------------------------------------
Excitation n. 8: 16.145149 eV f = 0.0267 <S**2> = 0.8179
-------------------------------------------------------------
1A -> 4A = 0.680821
1A -> 7A = 0.138201
1B -> 4B = 0.680821
1B -> 7B = -0.138201
-------------------------------------------------------------
Excitation n. 9: 16.640602 eV f = 0.7258 <S**2> = 0.8112
-------------------------------------------------------------
1A -> 5A = -0.268383
1A -> 6A = -0.628363
1A -> 9A = -0.179453
1B -> 5B = -0.240545
1B -> 6B = 0.639537
1B -> 8B = 0.114212
1B -> 9B = -0.140506
-------------------------------------------------------------
Excitation n. 10: 16.640602 eV f = 0.7258 <S**2> = 0.8112
-------------------------------------------------------------
1A -> 5A = -0.628363
1A -> 6A = 0.268383
1A -> 8A = -0.179453
1B -> 5B = -0.639537
1B -> 6B = -0.240545
1B -> 8B = -0.140506
1B -> 9B = -0.114212
-------------------------------------------------------------
Excitation n. 11: 17.697490 eV f = 0.2673 <S**2> = 1.1898
-------------------------------------------------------------
1A -> 4A = 0.152376
1A -> 7A = -0.677701
1B -> 4B = 0.152376
1B -> 7B = 0.677701
-------------------------------------------------------------
Excitation n. 12: 18.591276 eV f = 0.0000 <S**2> = 0.6978
-------------------------------------------------------------
1A -> 7A = 0.696370
1A -> 10A = -0.101183
1B -> 7B = 0.696370
1B -> 10B = -0.101183
-------------------------------------------------------------
Excitation n. 13: 21.855812 eV f = 0.0153 <S**2> = 1.1878
-------------------------------------------------------------
1A -> 5A = 0.181501
1A -> 8A = -0.657735
1A -> 9A = -0.183608
1B -> 5B = 0.181308
1B -> 8B = -0.316743
1B -> 9B = -0.604981
-------------------------------------------------------------
Excitation n. 14: 21.855812 eV f = 0.0153 <S**2> = 1.1878
-------------------------------------------------------------
1A -> 6A = 0.181501
1A -> 8A = 0.183608
1A -> 9A = -0.657735
1B -> 6B = -0.181308
1B -> 8B = 0.604981
1B -> 9B = -0.316743
-------------------------------------------------------------
Excitation n. 15: 22.169155 eV f = 0.0000 <S**2> = 0.7836
-------------------------------------------------------------
1A -> 5A = -0.138375
1A -> 8A = 0.633871
1A -> 9A = 0.279505
1B -> 5B = 0.137353
1B -> 8B = -0.230528
1B -> 9B = -0.653279
-------------------------------------------------------------
Excitation n. 16: 22.169155 eV f = 0.0000 <S**2> = 0.7836
-------------------------------------------------------------
1A -> 6A = 0.138375
1A -> 8A = 0.279505
1A -> 9A = -0.633871
1B -> 6B = 0.137353
1B -> 8B = -0.653279
1B -> 9B = 0.230528
-------------------------------------------------------------
Excitation n. 17: 28.102634 eV f = 0.0000 <S**2> = 1.2756
-------------------------------------------------------------
1A -> 10A = 0.695397
1B -> 10B = 0.695397
-------------------------------------------------------------
Excitation n. 18: 28.448628 eV f = 0.0349 <S**2> = 0.7248
-------------------------------------------------------------
1A -> 10A = -0.696567
1B -> 10B = 0.696567
-------------------------------------------------------------
Excitation n. 19: 34.658272 eV f = 0.0022 <S**2> = 1.0908
-------------------------------------------------------------
1A -> 11A = 0.699336
1B -> 11B = 0.699336
-------------------------------------------------------------
Excitation n. 20: 34.843536 eV f = 0.0000 <S**2> = 0.9660
-------------------------------------------------------------
1A -> 11A = -0.689874
1A -> 12A = 0.141371
1B -> 11B = 0.689874
1B -> 12B = 0.141371
Thomas-Reiche-Kuhn sum rule = 2.118616
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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 = -1.0041816717
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.472 seconds
Total CPU time for QuAcK = 18.522 seconds
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