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sfBSE/output/H2/BSE/h2_bse_44.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000132 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.608314 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 5.0077742325
------------------
Nuclear repulsion energy = 0.1996895135
------------------
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 = 1.111 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8413920719 | -0.4211654786 | 1.000000 |
| 2 | -0.8848418432 | -0.4120525560 | 0.059985 |
| 3 | -0.9359289143 | -0.4736677821 | 0.072451 |
| 4 | -0.9807091737 | -0.5487811969 | 0.048267 |
| 5 | -0.9963117977 | -0.5910354654 | 0.022062 |
| 6 | -0.9996400396 | -0.6095163741 | 0.008918 |
| 7 | -1.0002447642 | -0.6173711648 | 0.003590 |
| 8 | -1.0003502604 | -0.6207221130 | 0.001457 |
| 9 | -1.0003685435 | -0.6221522093 | 0.000628 |
| 10 | -1.0003717179 | -0.6227609810 | 0.000269 |
| 11 | -1.0003722707 | -0.6230193040 | 0.000114 |
| 12 | -1.0003723672 | -0.6231286060 | 0.000048 |
| 13 | -1.0003723841 | -0.6231747466 | 0.000020 |
| 14 | -1.0003723871 | -0.6231941890 | 0.000009 |
| 15 | -1.0003723876 | -0.6232023700 | 0.000004 |
| 16 | -1.0003723877 | -0.6232058087 | 0.000002 |
| 17 | -1.0003723877 | -0.6232072530 | 0.000001 |
| 18 | -1.0003723877 | -0.6232078592 | 0.000000 |
| 19 | -1.0003723877 | -0.6232081135 | 0.000000 |
| 20 | -1.0003723877 | -0.6232082201 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4004966913 au
One-electron a energy: -0.7002483456 au
One-electron b energy: -0.7002483456 au
Kinetic energy: 0.9960494112 au
Kinetic a energy: 0.4980247056 au
Kinetic b energy: 0.4980247056 au
Potential energy: -2.3965461025 au
Potential a energy: -1.1982730512 au
Potential b energy: -1.1982730512 au
-------------------------------------------------
Two-electron energy: 0.2004347901 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2004347901 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8236430102 au
Hartree aa energy: 0.3116041101 au
Hartree ab energy: 0.2004347901 au
Hartree bb energy: 0.3116041101 au
Exchange energy: -0.6232082201 au
Exchange a energy: -0.3116041101 au
Exchange b energy: -0.3116041101 au
-------------------------------------------------
Electronic energy: -1.2000619012 au
Nuclear repulsion: 0.1996895135 au
UHF energy: -1.0003723877 au
-------------------------------------------------
UHF HOMO a energy: -13.600619 eV
UHF LUMO a energy: 1.369373 eV
UHF HOMOa-LUMOa gap: 14.969992 eV
-------------------------------------------------
UHF HOMO b energy: -13.600619 eV
UHF LUMO b energy: 1.369373 eV
UHF HOMOb-LUMOb gap : 14.969992 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.223008
<S**2> (exact) : 0.000000
<S**2> : 0.985441
-------------------------------------------------
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 -0.02455047 0.73339167 -0.05117998 -0.00088556 -0.14618768
2 0.00242465 0.02121670 0.01439066 -0.38366062 0.00161820
3 0.00864796 -0.77789442 -0.01385786 3.13526567 -0.12858365
4 0.00297500 0.89117320 -0.30824240 -1.99183960 0.06380623
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00003739 -0.00112859 -0.03955131 0.08315948 0.37925360
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00112028 0.00384537 0.15251357 -0.30239917 -1.38290741
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00172222 -0.00312074 -0.10261365 0.16911128 0.79500441
14 -0.00016449 0.00874451 -0.00160082 -0.02582128 0.00308267
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00016449 0.00874451 -0.00160082 -0.02582128 0.00308267
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00005161 0.00871242 0.00406692 -0.02665667 -0.00126011
20 -0.00004845 0.07832209 0.01600153 -0.34136348 0.00416244
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00004845 0.07832209 0.01600153 -0.34136348 0.00416244
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00109540 0.07831047 -0.01077301 -0.33617299 0.03020899
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00018391 -0.00069208 -0.02489213 0.05390742 0.24574279
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00018391 -0.00069208 -0.02489213 0.05390742 0.24574279
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00022600 -0.00154430 -0.05836802 0.12093201 0.55184512
36 -1.00870299 -0.11619787 0.09793044 -0.04010226 -0.10439080
37 0.00518650 0.00562019 0.25823493 -0.01162092 -0.03001885
38 0.00665225 -0.07350237 -2.70227641 -0.01639206 0.04075799
39 0.00229381 -0.04877289 2.13827041 0.32135124 0.05589621
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00054232 -0.00571371 0.05461288 -0.07331830 -0.46297810
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00196855 0.01450198 -0.19554836 0.27530614 1.66936412
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00108976 -0.01584474 0.11936474 -0.17995298 -1.03018819
49 -0.00072244 0.00030642 0.02410110 0.00210249 0.00110798
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00072244 0.00030642 0.02410110 0.00210249 0.00110798
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00067766 0.00155247 0.02460068 -0.00480771 -0.00127285
55 -0.00069472 0.00967844 0.28615112 -0.01702844 -0.01313600
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00069472 0.00967844 0.28615112 -0.01702844 -0.01313600
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00090427 0.00514414 0.28254653 0.01713007 0.00345519
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00034259 -0.00355709 0.03523931 -0.04635519 -0.29932260
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00034259 -0.00355709 0.03523931 -0.04635519 -0.29932260
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00079325 -0.00752396 0.07904876 -0.10727924 -0.67090946
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10131989
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10307755
3 0.00000000 0.00000000 0.00000000 0.00000000 0.70811687
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.66926879
5 0.30477996 0.11781412 0.70621914 0.14685696 0.00000000
6 -0.11781412 0.30477996 0.14685696 -0.70621914 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.64335317
8 -1.11080674 -0.42938756 -2.57178554 -0.53479804 0.00000000
9 0.42938756 -1.11080674 -0.53479804 2.57178554 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.34179767
11 0.55971107 0.21635894 1.39711999 0.29052851 0.00000000
12 -0.21635894 0.55971107 0.29052851 -1.39711999 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.38883838
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059698
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00255245 -0.00098666 0.00130360 0.00027108 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059698
18 0.00098666 -0.00255245 0.00027108 -0.00130360 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01057416
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08568757
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01174763 0.00454110 -0.00608910 -0.00126622 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08568757
24 -0.00454110 0.01174763 -0.00126622 0.00608910 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03105839
26 0.44546773 0.17219764 1.02957184 0.21409756 0.00000000
27 -0.07700913 0.19921922 0.09574734 -0.46043853 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.41790433
29 0.19921922 0.07700913 0.46043853 0.09574734 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.20038827 0.07746102 0.45987628 0.09563042 0.00000000
32 -0.17219764 0.44546773 0.21409756 -1.02957184 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.41790433
34 -0.07746102 0.20038827 0.09563042 -0.45987628 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.93111866
36 0.00000000 0.00000000 0.00000000 0.00000000 0.16179145
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12760770
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.81793376
39 0.00000000 0.00000000 0.00000000 0.00000000 0.68149386
40 0.62935234 0.24327910 -0.26514941 -0.05513733 0.00000000
41 -0.24327910 0.62935234 -0.05513733 0.26514941 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.49910585
43 -2.27264993 -0.87850349 0.95439852 0.19846540 0.00000000
44 0.87850349 -2.27264993 0.19846540 -0.95439852 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.79628714
46 1.27494372 0.49283548 -0.59267204 -0.12324505 0.00000000
47 -0.49283548 1.27494372 -0.12324505 0.59267204 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.14765794
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00054468
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00111924 0.00043265 0.00318023 0.00066132 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00054468
53 -0.00043265 0.00111924 0.00066132 -0.00318023 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01311798
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10676025
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00530942 -0.00205238 -0.01527915 -0.00317727 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10676025
59 0.00205238 -0.00530942 -0.00317727 0.01527915 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03497956
61 0.91618508 0.35415564 -0.38455657 -0.07996783 0.00000000
62 -0.15838322 0.40973043 -0.03576270 0.17197893 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.32365023
64 0.40973043 0.15838322 -0.17197893 -0.03576270 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.41026489 0.15858982 -0.17055387 -0.03546636 0.00000000
67 -0.35415564 0.91618508 -0.07996783 0.38455657 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.32365023
69 -0.15858982 0.41026489 -0.03546636 0.17055387 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.71909848
11 12 13 14 15
1 1.10506400 2.77137631 0.00000000 0.00000000 -0.20388930
2 0.44577841 1.20919300 0.00000000 0.00000000 0.05717972
3 -2.37777136 -6.25677280 0.00000000 0.00000000 0.24272856
4 0.07584724 0.64586569 0.00000000 0.00000000 0.22983230
5 0.00000000 0.00000000 0.78042614 0.12897604 0.00000000
6 0.00000000 0.00000000 -0.12897604 0.78042614 0.00000000
7 0.08497233 -0.04880560 0.00000000 0.00000000 0.45515153
8 0.00000000 0.00000000 -2.94283140 -0.48634292 0.00000000
9 0.00000000 0.00000000 0.48634292 -2.94283140 0.00000000
10 -0.29890297 0.17520235 0.00000000 0.00000000 -1.68159051
11 0.00000000 0.00000000 0.49109854 0.08116072 0.00000000
12 0.00000000 0.00000000 -0.08116072 0.49109854 0.00000000
13 0.11903022 -0.01212308 0.00000000 0.00000000 0.48997351
14 0.01683998 0.06076318 0.00000000 0.00000000 -0.03850031
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.02074011 -0.00342758 0.00000000
17 0.01683998 0.06076318 0.00000000 0.00000000 -0.03850031
18 0.00000000 0.00000000 0.00342758 -0.02074011 0.00000000
19 0.03602569 0.05300243 0.00000000 0.00000000 0.04806127
20 0.39366740 0.91951134 0.00000000 0.00000000 0.12281105
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.13110852 0.02166747 0.00000000
23 0.39366740 0.91951134 0.00000000 0.00000000 0.12281105
24 0.00000000 0.00000000 -0.02166747 0.13110852 0.00000000
25 0.28913501 0.96443085 0.00000000 0.00000000 -0.46406413
26 0.00000000 0.00000000 1.15398829 0.19071226 0.00000000
27 0.00000000 0.00000000 -0.08528912 0.51607925 0.00000000
28 0.05893427 -0.03407975 0.00000000 0.00000000 0.30309538
29 0.00000000 0.00000000 0.51607925 0.08528912 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.51938872 0.08583605 0.00000000
32 0.00000000 0.00000000 -0.19071226 1.15398829 0.00000000
33 0.05893427 -0.03407975 0.00000000 0.00000000 0.30309538
34 0.00000000 0.00000000 -0.08583605 0.51938872 0.00000000
35 0.12347873 -0.07237961 0.00000000 0.00000000 0.66561741
36 2.66036001 -1.12686640 0.00000000 0.00000000 -0.02587229
37 1.20009072 -0.54012169 0.00000000 0.00000000 -0.15763781
38 -6.21517971 2.71310224 0.00000000 0.00000000 0.35780669
39 0.63917728 -0.43274648 0.00000000 0.00000000 -0.26581629
40 0.00000000 0.00000000 2.03107232 0.33566233 0.00000000
41 0.00000000 0.00000000 -0.33566233 2.03107232 0.00000000
42 -0.01864138 -0.08110493 0.00000000 0.00000000 2.08782831
43 0.00000000 0.00000000 -7.70995865 -1.27417556 0.00000000
44 0.00000000 0.00000000 1.27417556 -7.70995865 0.00000000
45 0.06118619 0.28372127 0.00000000 0.00000000 -7.93039644
46 0.00000000 0.00000000 1.45203303 0.23996821 0.00000000
47 0.00000000 0.00000000 -0.23996821 1.45203303 0.00000000
48 -0.05155492 -0.06886454 0.00000000 0.00000000 1.61059846
49 0.05282817 -0.03036827 0.00000000 0.00000000 0.01415401
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00911149 0.00150580 0.00000000
52 0.05282817 -0.03036827 0.00000000 0.00000000 0.01415401
53 0.00000000 0.00000000 -0.00150580 0.00911149 0.00000000
54 0.06071370 -0.00841357 0.00000000 0.00000000 -0.01768392
55 0.90460853 -0.34296581 0.00000000 0.00000000 -0.09029062
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.05962448 -0.00985376 0.00000000
58 0.90460853 -0.34296581 0.00000000 0.00000000 -0.09029062
59 0.00000000 0.00000000 0.00985376 -0.05962448 0.00000000
60 0.86134833 -0.47026197 0.00000000 0.00000000 0.13517787
61 0.00000000 0.00000000 3.00233305 0.49617638 0.00000000
62 0.00000000 0.00000000 -0.22189682 1.34268416 0.00000000
63 -0.01313420 -0.05721372 0.00000000 0.00000000 1.37757446
64 0.00000000 0.00000000 1.34268416 0.22189682 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 1.34393794 0.22210403 0.00000000
67 0.00000000 0.00000000 -0.49617638 3.00233305 0.00000000
68 -0.01313420 -0.05721372 0.00000000 0.00000000 1.37757446
69 0.00000000 0.00000000 -0.22210403 1.34393794 0.00000000
70 -0.02631598 -0.11863726 0.00000000 0.00000000 3.07731593
16 17 18 19 20
1 -0.11350531 0.00000000 0.00000000 0.00000000 0.00000000
2 -0.19551211 0.00000000 0.00000000 0.00000000 0.00000000
3 0.53555877 0.00000000 0.00000000 0.00000000 0.00000000
4 -0.20087944 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 -2.04524222 0.36287994 0.00000000 0.00000000
6 0.00000000 -0.36287994 -2.04524222 0.00000000 0.00000000
7 -1.89526237 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 7.72642917 -1.37087243 0.00000000 0.00000000
9 0.00000000 1.37087243 7.72642917 0.00000000 0.00000000
10 7.16927332 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 -1.44306872 0.25603847 0.00000000 0.00000000
12 0.00000000 -0.25603847 -1.44306872 0.00000000 0.00000000
13 -1.33920147 0.00000000 0.00000000 0.00000000 0.00000000
14 -0.00350439 0.00000000 0.00000000 -0.00468342 -0.00000179
15 0.00000000 0.00000000 0.00000000 -0.00000207 0.00540794
16 0.00000000 -0.00971718 0.00172408 0.00000000 0.00000000
17 -0.00350439 0.00000000 0.00000000 0.00468342 0.00000179
18 0.00000000 -0.00172408 -0.00971718 0.00000000 0.00000000
19 0.01116469 0.00000000 0.00000000 0.00000000 0.00000000
20 -0.01870621 0.00000000 0.00000000 0.03272238 0.00001253
21 0.00000000 0.00000000 0.00000000 0.00001447 -0.03778455
22 0.00000000 0.06406581 -0.01136697 0.00000000 0.00000000
23 -0.01870621 0.00000000 0.00000000 -0.03272238 -0.00001253
24 0.00000000 0.01136697 0.06406581 0.00000000 0.00000000
25 -0.10901705 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 -3.01956755 0.53575097 0.00000000 0.00000000
27 0.00000000 -0.23959512 -1.35039166 0.00000000 0.00000000
28 -1.24878813 0.00000000 0.00000000 0.00007495 0.00000003
29 0.00000000 -1.35039166 0.23959512 0.00000000 0.00000000
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59 -0.01825438 0.00000000 0.00000000 0.00000000 0.00000000
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61 -0.21667337 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 2.06530480 0.46292430 -0.06354170 -0.05677799
64 -0.09689928 0.00000000 0.00000000 0.00000000 0.00000000
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69 0.49333223 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 4.61793206 0.99278476 -0.11019859 -0.08565015
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00870299 -0.11619787 0.09793044 0.04010226 0.10439080
2 0.00518650 0.00562019 0.25823493 0.01162092 0.03001885
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11 12 13 14 15
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16 17 18 19 20
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61 62 63 64 65
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53 0.00000000 -0.00077370 0.02132580 0.00000000 -0.00038944
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62 0.00000000 0.01594727 -0.43956076 0.00000000 -0.13645157
63 0.39786514 0.00000000 0.00000000 0.11378328 0.00000000
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67 0.00000000 0.03565919 -0.98288774 0.00000000 -0.30511498
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70 0.92712833 0.00000000 0.00000000 0.28710817 0.00000000
66 67 68 69 70
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2 0.00000000 -0.13873264 -0.45486680 28.45641905 24.00604951
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4 0.00000000 -0.08949225 -0.55431110 16.54814548 13.84395420
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31 -0.03080169 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.50207720 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 4.61793206 -0.99278476 0.11019858 -0.08565015
36 0.00000000 -6.66127337 1.37342913 -49.54977342 58.79277826
37 0.00000000 1.41599367 -0.29273660 24.06894110 -28.40365145
38 0.00000000 4.48902257 -0.85429739 29.07559033 -34.87118226
39 0.00000000 1.66002091 -0.42783119 14.01649671 -16.40344858
40 0.08239142 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.34300612 0.00000000 0.00000000 0.00000000 0.00000000
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43 -0.54479449 0.00000000 0.00000000 0.00000000 0.00000000
44 8.88032176 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -2.22531411 -9.22427792 0.26283863 0.14379019
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47 -0.66450590 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.26173794 0.74286846 0.00049750 0.00375647
49 0.00000000 0.26829906 -0.07373171 -3.22510356 3.78688891
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00038944 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.26829906 -0.07373171 -3.22510356 3.78688891
53 -0.00634794 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.35638673 -0.05976370 -3.18073080 3.82910472
55 0.00000000 -0.41800593 0.08951546 -2.94477715 3.62095874
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00033639 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.41800593 0.08951546 -2.94477715 3.62095874
59 0.00548323 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.50626783 0.08027659 -3.02601261 3.54665479
61 0.30511498 0.00000000 0.00000000 0.00000000 0.00000000
62 -2.22420352 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.52750042 2.28585038 -0.07211491 -0.04548944
64 0.13645157 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.13656714 0.00000000 0.00000000 0.00000000 0.00000000
67 -4.97347026 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.52750042 2.28585038 -0.07211491 -0.04548944
69 -2.22608732 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 1.21540590 5.10625471 -0.12291695 -0.06626598
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49981355
2 0.05032352
3 0.25362664
4 0.35706868
5 0.43329118
6 0.46422435
7 0.46422435
8 0.56019252
9 0.56019252
10 0.72549973
11 1.10656504
12 1.23618608
13 1.81149811
14 1.81149811
15 1.85485163
16 1.89916281
17 1.90036490
18 1.90036490
19 2.06793169
20 2.06793169
21 2.07042582
22 2.07042582
23 2.07858963
24 2.11262706
25 2.11262706
26 2.13089706
27 2.13089706
28 2.39029901
29 3.07383140
30 3.15406103
31 4.42670291
32 4.42670291
33 4.49160023
34 4.49160023
35 4.52311942
36 4.57579772
37 6.05465664
38 6.05465664
39 6.05465708
40 6.05465708
41 6.05539483
42 6.05539483
43 6.06642996
44 6.08621783
45 6.08621783
46 6.08623522
47 6.08623522
48 6.08691313
49 6.08691313
50 6.10019048
51 8.10704950
52 8.11844072
53 8.11844072
54 8.12031418
55 8.12031418
56 8.16432333
57 8.16432333
58 8.17012394
59 8.17012394
60 8.27498057
61 9.64512517
62 9.70030981
63 9.70030981
64 9.70160011
65 9.74707983
66 9.74707983
67 9.76142919
68 9.79766464
69 22.50885871
70 22.58035104
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49981355
2 0.05032352
3 0.25362664
4 0.35706868
5 0.43329118
6 0.46422435
7 0.46422435
8 0.56019252
9 0.56019252
10 0.72549973
11 1.10656504
12 1.23618608
13 1.81149811
14 1.81149811
15 1.85485163
16 1.89916281
17 1.90036490
18 1.90036490
19 2.06793169
20 2.06793169
21 2.07042582
22 2.07042582
23 2.07858963
24 2.11262706
25 2.11262706
26 2.13089706
27 2.13089706
28 2.39029901
29 3.07383140
30 3.15406103
31 4.42670291
32 4.42670291
33 4.49160023
34 4.49160023
35 4.52311942
36 4.57579772
37 6.05465664
38 6.05465664
39 6.05465708
40 6.05465708
41 6.05539483
42 6.05539483
43 6.06642996
44 6.08621783
45 6.08621783
46 6.08623522
47 6.08623522
48 6.08691313
49 6.08691313
50 6.10019048
51 8.10704950
52 8.11844072
53 8.11844072
54 8.12031418
55 8.12031418
56 8.16432333
57 8.16432333
58 8.17012394
59 8.17012394
60 8.27498057
61 9.64512517
62 9.70030981
63 9.70030981
64 9.70160011
65 9.74707983
66 9.74707983
67 9.76142919
68 9.79766464
69 22.50885871
70 22.58035104
Total CPU time for UHF = 1.738 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.852 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 | 0.554296 | 15.083162 |
| 2 | 0.557545 | 15.171573 |
| 3 | 0.795213 | 21.638859 |
| 4 | 0.798909 | 21.739423 |
| 5 | 0.857380 | 23.330491 |
| 6 | 0.858304 | 23.355655 |
| 7 | 0.962369 | 26.187390 |
| 8 | 0.983750 | 26.769210 |
| 9 | 1.001030 | 27.239413 |
| 10 | 1.001030 | 27.239413 |
| 11 | 1.016679 | 27.665258 |
| 12 | 1.016679 | 27.665258 |
| 13 | 1.078131 | 29.337444 |
| 14 | 1.078131 | 29.337444 |
| 15 | 1.080632 | 29.405501 |
| 16 | 1.080632 | 29.405501 |
| 17 | 1.252691 | 34.087464 |
| 18 | 1.254734 | 34.143038 |
| 19 | 1.661814 | 45.220263 |
| 20 | 1.667309 | 45.369782 |
-------------------------------------------------------------
*** 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| -13.600619 -13.600619| 0.058419 0.058419| 0.961460 0.961460| -13.544452 -13.544452|
| 2| 1.369373 1.369373| -0.811135 -0.811135| 0.980007 0.980007| 0.574455 0.574455|
| 3| 6.901532 6.901532| -0.163785 -0.163785| 0.993605 0.993605| 6.738795 6.738795|
| 4| 9.716334 9.716334| -0.967255 -0.967255| 0.968346 0.968346| 8.779697 8.779697|
| 5| 11.790454 11.790454| -0.529604 -0.529604| 0.977972 0.977972| 11.272516 11.272516|
| 6| 12.632188 12.632188| -0.349550 -0.349550| 0.987938 0.987938| 12.286854 12.286854|
| 7| 12.632188 12.632188| -0.349550 -0.349550| 0.987938 0.987938| 12.286854 12.286854|
| 8| 15.243615 15.243615| -0.589882 -0.589882| 0.977003 0.977003| 14.667298 14.667298|
| 9| 15.243615 15.243615| -0.589882 -0.589882| 0.977003 0.977003| 14.667298 14.667298|
| 10| 19.741853 19.741853| -0.672557 -0.672557| 0.961942 0.961942| 19.094893 19.094893|
| 11| 30.111168 30.111168| -0.832330 -0.832330| 0.521856 0.521856| 29.676812 29.676812|
| 12| 33.638337 33.638337| 0.027979 0.027979| 0.239197 0.239197| 33.645029 33.645029|
| 13| 49.293374 49.293374| -0.851314 -0.851314| 0.590484 0.590484| 48.790687 48.790687|
| 14| 49.293374 49.293374| -0.851314 -0.851314| 0.590484 0.590484| 48.790687 48.790687|
| 15| 50.473084 50.473084| -0.741635 -0.741635| 0.883645 0.883645| 49.817741 49.817741|
| 16| 51.678852 51.678852| -0.899461 -0.899461| 0.621556 0.621556| 51.119787 51.119787|
| 17| 51.711563 51.711563| -1.035368 -1.035368| 0.921430 0.921430| 50.757544 50.757544|
| 18| 51.711563 51.711563| -1.035368 -1.035368| 0.921430 0.921430| 50.757544 50.757544|
| 19| 56.271287 56.271287| -0.597976 -0.597976| 0.952112 0.952112| 55.701948 55.701948|
| 20| 56.271287 56.271287| -0.597976 -0.597976| 0.952112 0.952112| 55.701948 55.701948|
| 21| 56.339156 56.339156| -0.578754 -0.578754| 0.922000 0.922000| 55.805545 55.805545|
| 22| 56.339156 56.339156| -0.578754 -0.578754| 0.922000 0.922000| 55.805545 55.805545|
| 23| 56.561305 56.561305| -0.826761 -0.826761| 0.534991 0.534991| 56.118995 56.118995|
| 24| 57.487510 57.487510| -0.698226 -0.698226| 0.947436 0.947436| 56.825985 56.825985|
| 25| 57.487510 57.487510| -0.698226 -0.698226| 0.947436 0.947436| 56.825985 56.825985|
| 26| 57.984662 57.984662| -0.617753 -0.617753| 0.728132 0.728132| 57.534856 57.534856|
| 27| 57.984662 57.984662| -0.617753 -0.617753| 0.728132 0.728132| 57.534856 57.534856|
| 28| 65.043349 65.043349| -2.284458 -2.284458| 0.213209 0.213209| 64.556282 64.556282|
| 29| 83.643213 83.643213| -0.175947 -0.175947| 0.329290 0.329290| 83.585275 83.585275|
| 30| 85.826372 85.826372| 1.392925 1.392925| 0.133700 0.133700| 86.012607 86.012607|
| 31| 120.456722 120.456722| -0.624377 -0.624377| 0.652092 0.652092| 120.049570 120.049570|
| 32| 120.456722 120.456722| -0.624377 -0.624377| 0.652092 0.652092| 120.049570 120.049570|
| 33| 122.222668 122.222668| -0.869556 -0.869556| 0.709508 0.709508| 121.605711 121.605711|
| 34| 122.222668 122.222668| -0.869556 -0.869556| 0.709508 0.709508| 121.605711 121.605711|
| 35| 123.080349 123.080349| -0.566052 -0.566052| 0.858442 0.858442| 122.594426 122.594426|
| 36| 124.513798 124.513798| -0.645122 -0.645122| 0.896062 0.896062| 123.935728 123.935728|
| 37| 164.755599 164.755599| -0.819512 -0.819512| 0.956416 0.956416| 163.971805 163.971805|
| 38| 164.755599 164.755599| -0.819512 -0.819512| 0.956416 0.956416| 163.971805 163.971805|
| 39| 164.755611 164.755611| -0.822342 -0.822342| 0.956670 0.956670| 163.968901 163.968901|
| 40| 164.755611 164.755611| -0.822342 -0.822342| 0.956670 0.956670| 163.968901 163.968901|
| 41| 164.775686 164.775686| -0.807782 -0.807782| 0.954180 0.954180| 164.004917 164.004917|
| 42| 164.775686 164.775686| -0.807782 -0.807782| 0.954180 0.954180| 164.004917 164.004917|
| 43| 165.075967 165.075967| -0.779805 -0.779805| 0.876824 0.876824| 164.392215 164.392215|
| 44| 165.614423 165.614423| -0.857764 -0.857764| 0.954328 0.954328| 164.795834 164.795834|
| 45| 165.614423 165.614423| -0.857764 -0.857764| 0.954328 0.954328| 164.795834 164.795834|
| 46| 165.614896 165.614896| -0.860495 -0.860495| 0.954581 0.954581| 164.793484 164.793484|
| 47| 165.614896 165.614896| -0.860495 -0.860495| 0.954581 0.954581| 164.793484 164.793484|
| 48| 165.633343 165.633343| -0.849770 -0.849770| 0.933067 0.933067| 164.840450 164.840450|
| 49| 165.633343 165.633343| -0.849770 -0.849770| 0.933067 0.933067| 164.840450 164.840450|
| 50| 165.994638 165.994638| -0.844696 -0.844696| 0.945306 0.945306| 165.196142 165.196142|
| 51| 220.604053 220.604053| -2.038499 -2.038499| 0.876987 0.876987| 218.816315 218.816315|
| 52| 220.914024 220.914024| -2.192757 -2.192757| 0.843002 0.843002| 219.065525 219.065525|
| 53| 220.914024 220.914024| -2.192757 -2.192757| 0.843002 0.843002| 219.065525 219.065525|
| 54| 220.965004 220.965004| -2.269593 -2.269593| 0.866419 0.866419| 218.998585 218.998585|
| 55| 220.965004 220.965004| -2.269593 -2.269593| 0.866419 0.866419| 218.998585 218.998585|
| 56| 222.162554 222.162554| -2.363134 -2.363134| 0.859953 0.859953| 220.130369 220.130369|
| 57| 222.162554 222.162554| -2.363134 -2.363134| 0.859953 0.859953| 220.130369 220.130369|
| 58| 222.320396 222.320396| -2.321975 -2.321975| 0.852656 0.852656| 220.340550 220.340550|
| 59| 222.320396 222.320396| -2.321975 -2.321975| 0.852656 0.852656| 220.340550 220.340550|
| 60| 225.173691 225.173691| -2.733645 -2.733645| 0.761044 0.761044| 223.093266 223.093266|
| 61| 262.457224 262.457224| -2.701795 -2.701795| 0.693177 0.693177| 260.584402 260.584402|
| 62| 263.958875 263.958875| -1.763671 -1.763671| 0.913951 0.913951| 262.346966 262.346966|
| 63| 263.958875 263.958875| -1.763671 -1.763671| 0.913951 0.913951| 262.346966 262.346966|
| 64| 263.993986 263.993986| -2.674322 -2.674322| 0.770383 0.770383| 261.933733 261.933733|
| 65| 265.231552 265.231552| -1.848674 -1.848674| 0.881496 0.881496| 263.601954 263.601954|
| 66| 265.231552 265.231552| -1.848674 -1.848674| 0.881496 0.881496| 263.601954 263.601954|
| 67| 265.622018 265.622018| -2.113331 -2.113331| 0.758532 0.758532| 264.018988 264.018988|
| 68| 266.608035 266.608035| -1.853029 -1.853029| 0.860926 0.860926| 265.012715 265.012715|
| 69| 612.497243 612.497243| -1.009881 -1.009881| 0.963920 0.963920| 611.523799 611.523799|
| 70| 614.442649 614.442649| -1.093716 -1.093716| 0.957323 0.957323| 613.395610 613.395610|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.544452 eV
UG0W0 LUMO energy: 0.574455 eV
UG0W0 HOMO-LUMO gap : 14.118907 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.029042 au
RPA@UG0W0 correlation energy: -0.028669 au
GM@UG0W0 total energy : -1.055092 au
GM@UG0W0 correlation energy: -0.054720 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.321429 | 8.746531 |
| 2 | 0.325002 | 8.843754 |
| 3 | 0.480066 | 13.063259 |
| 4 | 0.487214 | 13.257760 |
| 5 | 0.594734 | 16.183534 |
| 6 | 0.595534 | 16.205301 |
| 7 | 0.595534 | 16.205301 |
| 8 | 0.611639 | 16.643547 |
| 9 | 0.611639 | 16.643547 |
| 10 | 0.617099 | 16.792125 |
| 11 | 0.643292 | 17.504870 |
| 12 | 0.643409 | 17.508059 |
| 13 | 0.834714 | 22.713732 |
| 14 | 0.834714 | 22.713732 |
| 15 | 0.836635 | 22.766004 |
| 16 | 0.836635 | 22.766004 |
| 17 | 0.941691 | 25.624731 |
| 18 | 0.947078 | 25.771311 |
| 19 | 1.237068 | 33.662325 |
| 20 | 1.239497 | 33.728438 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.732901 0.537144 0.116382
3 -0.000000 0.000000 -0.488341 0.238477 0.076323
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 0.000000 1.031163 1.063297 0.421586
6 0.000000 -0.000000 0.000000 0.000000 0.000000
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -1.337801 0.008813 0.000000 1.789790 0.729804
9 0.008813 1.337801 -0.000000 1.789790 0.729804
10 0.000000 0.000000 -0.000000 0.000000 0.000000
11 -0.000000 -0.000000 -0.000000 0.000000 0.000000
12 0.000000 0.000000 -0.011649 0.000136 0.000058
13 -0.000185 0.044590 0.000000 0.001988 0.001106
14 -0.044590 -0.000185 0.000000 0.001988 0.001106
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 -0.272217 0.074102 0.046787
19 -0.000000 -0.000000 0.003550 0.000013 0.000010
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.746531 eV f = 0.0000 <S**2> = 0.2036
-------------------------------------------------------------
1A -> 2A = 0.699015
1B -> 2B = 0.699015
-------------------------------------------------------------
Excitation n. 2: 8.843754 eV f = 0.1164 <S**2> = 0.2114
-------------------------------------------------------------
1A -> 2A = -0.698581
1B -> 2B = 0.698581
-------------------------------------------------------------
Excitation n. 3: 13.063259 eV f = 0.0763 <S**2> = 1.0085
-------------------------------------------------------------
1A -> 3A = 0.696466
1A -> 5A = -0.108143
1B -> 3B = -0.696466
1B -> 5B = -0.108143
-------------------------------------------------------------
Excitation n. 4: 13.257760 eV f = 0.0000 <S**2> = 1.0008
-------------------------------------------------------------
1A -> 3A = 0.701509
1B -> 3B = 0.701509
-------------------------------------------------------------
Excitation n. 5: 16.183534 eV f = 0.4216 <S**2> = 1.0232
-------------------------------------------------------------
1A -> 3A = 0.108162
1A -> 5A = 0.673459
1A -> 10A = 0.146806
1B -> 3B = -0.108162
1B -> 5B = 0.673459
1B -> 10B = -0.146806
-------------------------------------------------------------
Excitation n. 6: 16.205301 eV f = 0.0000 <S**2> = 1.0359
-------------------------------------------------------------
1A -> 6A = 0.682125
1A -> 8A = -0.144677
1A -> 9A = -0.106653
1B -> 6B = 0.667967
1B -> 7B = 0.144470
1B -> 9B = 0.151702
-------------------------------------------------------------
Excitation n. 7: 16.205301 eV f = 0.0000 <S**2> = 1.0359
-------------------------------------------------------------
1A -> 7A = -0.682125
1A -> 8A = 0.106653
1A -> 9A = -0.144677
1B -> 6B = 0.144470
1B -> 7B = -0.667967
1B -> 8B = -0.151702
-------------------------------------------------------------
Excitation n. 8: 16.643547 eV f = 0.7298 <S**2> = 0.9717
-------------------------------------------------------------
1A -> 6A = 0.633295
1A -> 7A = 0.240020
1A -> 8A = -0.197281
1B -> 6B = -0.544579
1B -> 7B = -0.402623
1B -> 9B = -0.199738
-------------------------------------------------------------
Excitation n. 9: 16.643547 eV f = 0.7298 <S**2> = 0.9717
-------------------------------------------------------------
1A -> 6A = 0.240020
1A -> 7A = -0.633295
1A -> 9A = -0.197281
1B -> 6B = -0.402623
1B -> 7B = 0.544579
1B -> 8B = 0.199738
-------------------------------------------------------------
Excitation n. 10: 16.792125 eV f = 0.0000 <S**2> = 0.8460
-------------------------------------------------------------
1A -> 4A = 0.130746
1A -> 5A = -0.672368
1A -> 10A = -0.150395
1B -> 4B = -0.130746
1B -> 5B = 0.672368
1B -> 10B = -0.150395
-------------------------------------------------------------
Excitation n. 11: 17.504870 eV f = 0.0000 <S**2> = 0.8972
-------------------------------------------------------------
1A -> 4A = 0.692011
1A -> 5A = 0.128602
1B -> 4B = -0.692011
1B -> 5B = -0.128602
-------------------------------------------------------------
Excitation n. 12: 17.508059 eV f = 0.0001 <S**2> = 0.8709
-------------------------------------------------------------
1A -> 4A = -0.701686
1B -> 4B = -0.701686
-------------------------------------------------------------
Excitation n. 13: 22.713732 eV f = 0.0011 <S**2> = 1.0280
-------------------------------------------------------------
1A -> 7A = 0.188336
1A -> 8A = 0.135159
1A -> 9A = -0.663783
1B -> 6B = 0.121973
1B -> 7B = -0.161323
1B -> 8B = 0.671537
-------------------------------------------------------------
Excitation n. 14: 22.713732 eV f = 0.0011 <S**2> = 1.0280
-------------------------------------------------------------
1A -> 6A = -0.188336
1A -> 8A = -0.663783
1A -> 9A = -0.135159
1B -> 6B = 0.161323
1B -> 7B = 0.121973
1B -> 9B = -0.671537
-------------------------------------------------------------
Excitation n. 15: 22.766004 eV f = 0.0000 <S**2> = 0.9644
-------------------------------------------------------------
1A -> 7A = -0.168843
1A -> 8A = -0.148126
1A -> 9A = 0.667406
1B -> 6B = 0.106085
1B -> 7B = -0.145545
1B -> 8B = 0.676048
1B -> 9B = 0.101645
-------------------------------------------------------------
Excitation n. 16: 22.766004 eV f = 0.0000 <S**2> = 0.9644
-------------------------------------------------------------
1A -> 6A = 0.168843
1A -> 8A = 0.667406
1A -> 9A = 0.148126
1B -> 6B = 0.145545
1B -> 7B = 0.106085
1B -> 8B = 0.101645
1B -> 9B = -0.676048
-------------------------------------------------------------
Excitation n. 17: 25.624731 eV f = 0.0000 <S**2> = 1.0909
-------------------------------------------------------------
1A -> 5A = 0.146701
1A -> 10A = -0.687608
1B -> 5B = -0.146701
1B -> 10B = -0.687608
-------------------------------------------------------------
Excitation n. 18: 25.771311 eV f = 0.0468 <S**2> = 0.9014
-------------------------------------------------------------
1A -> 5A = 0.146580
1A -> 10A = -0.688117
1B -> 5B = 0.146580
1B -> 10B = 0.688117
-------------------------------------------------------------
Excitation n. 19: 33.662325 eV f = 0.0000 <S**2> = 1.0398
-------------------------------------------------------------
1A -> 11A = -0.688619
1A -> 12A = 0.147451
1B -> 11B = -0.688619
1B -> 12B = 0.147451
-------------------------------------------------------------
Excitation n. 20: 33.728438 eV f = 0.0000 <S**2> = 0.9634
-------------------------------------------------------------
1A -> 11A = -0.685884
1A -> 12A = 0.160093
1B -> 11B = 0.685884
1B -> 12B = -0.160093
Thomas-Reiche-Kuhn sum rule = 2.122967
-------------------------------------------------------------------------------
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 = -1.0003723877
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.516 seconds
Total CPU time for QuAcK = 19.218 seconds
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