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sfBSE/output/H2/SF-BSE/h2_sf_bse_33.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000109 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.429813 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.9684248635
------------------
Nuclear repulsion energy = 0.2519891479
------------------
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 = 1.162 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9777341466 | -0.6487533221 | 1.000000 |
| 2 | -0.9902825054 | -0.6422160994 | 0.021652 |
| 3 | -0.9917911561 | -0.6391563817 | 0.008124 |
| 4 | -0.9919873215 | -0.6379538968 | 0.003090 |
| 5 | -0.9920145972 | -0.6374943506 | 0.001194 |
| 6 | -0.9920186213 | -0.6373193835 | 0.000469 |
| 7 | -0.9920192489 | -0.6372527303 | 0.000187 |
| 8 | -0.9920193519 | -0.6372273095 | 0.000076 |
| 9 | -0.9920193697 | -0.6372176036 | 0.000031 |
| 10 | -0.9920193728 | -0.6372138942 | 0.000013 |
| 11 | -0.9920193734 | -0.6372124755 | 0.000006 |
| 12 | -0.9920193735 | -0.6372119324 | 0.000002 |
| 13 | -0.9920193735 | -0.6372117245 | 0.000001 |
| 14 | -0.9920193735 | -0.6372116448 | 0.000000 |
| 15 | -0.9920193735 | -0.6372116142 | 0.000000 |
| 16 | -0.9920193736 | -0.6372116025 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4854050308 au
One-electron a energy: -1.4854050308 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0366384379 au
Kinetic a energy: 1.0366384379 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.5220434687 au
Potential a energy: -2.5220434687 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2413965093 au
Two-electron aa energy: 0.2413965093 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8786081118 au
Hartree aa energy: 0.8786081118 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6372116025 au
Exchange a energy: -0.6372116025 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2440085215 au
Nuclear repulsion: 0.2519891479 au
UHF energy: -0.9920193736 au
-------------------------------------------------
UHF HOMO a energy: -12.311106 eV
UHF LUMO a energy: 6.560158 eV
UHF HOMOa-LUMOa gap: 18.871264 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.457330 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 -0.000002 0.000002
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69172578 -0.75434173 -0.09379429 -0.04758855 0.00000000
2 -0.00528243 0.00210061 -0.16422990 -0.19074523 0.00000000
3 -0.00709358 -0.00414428 1.88610071 1.88905288 0.00000000
4 -0.03699418 -0.04116508 -1.25174797 -1.92449559 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.34993248
6 0.00000000 0.00000000 0.00000000 0.00000000 0.34878557
7 -0.00155171 -0.00000879 0.07606262 -0.03454311 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.26230231
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.25816508
10 0.00851789 0.00383843 -0.27081064 0.13321868 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.70215610
12 0.00000000 0.00000000 0.00000000 0.00000000 0.69985477
13 0.00382563 0.00604864 0.14968646 -0.05813243 0.00000000
14 0.00057741 -0.00050092 -0.01890250 -0.01591434 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00094854
17 0.00057741 -0.00050092 -0.01890250 -0.01591434 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094543
19 0.00041891 -0.00042589 -0.01505059 -0.01568422 0.00000000
20 -0.00032523 -0.00088555 -0.19403941 -0.19475959 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00711619
23 -0.00032523 -0.00088555 -0.19403941 -0.19475959 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00709286
25 0.00170836 0.00007397 -0.20754416 -0.19791008 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.51038053
27 0.00000000 0.00000000 0.00000000 0.00000000 0.22750102
28 -0.00136812 -0.00031025 0.05207923 -0.02454324 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22824911
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.22787239
32 0.00000000 0.00000000 0.00000000 0.00000000 0.50870775
33 -0.00136812 -0.00031025 0.05207923 -0.02454324 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.22712554
35 -0.00280619 -0.00070879 0.10923763 -0.05158344 0.00000000
36 0.69172500 0.75434225 -0.09379389 0.04758878 0.00000000
37 -0.00528244 -0.00210061 -0.16422917 0.19074589 0.00000000
38 -0.00709373 0.00414400 1.88609344 -1.88906039 0.00000000
39 -0.03699382 0.04116539 -1.25174049 1.92450052 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.34993251
41 0.00000000 0.00000000 0.00000000 0.00000000 0.34878560
42 0.00155173 -0.00000869 -0.07606272 -0.03454288 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.26230242
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.25816520
45 -0.00851794 0.00383809 0.27081107 0.13321786 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.70215618
47 0.00000000 0.00000000 0.00000000 0.00000000 0.69985485
48 -0.00382550 0.00604893 -0.14968661 -0.05813196 0.00000000
49 0.00057741 0.00050092 -0.01890244 0.01591441 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094854
52 0.00057741 0.00050092 -0.01890244 0.01591441 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00094543
54 0.00041891 0.00042589 -0.01505053 0.01568428 0.00000000
55 -0.00032522 0.00088557 -0.19403867 0.19476037 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00711619
58 -0.00032522 0.00088557 -0.19403867 0.19476037 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709287
60 0.00170836 -0.00007395 -0.20754340 0.19791091 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.51038058
62 0.00000000 0.00000000 0.00000000 0.00000000 0.22750104
63 0.00136813 -0.00031019 -0.05207931 -0.02454307 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.22824913
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.22787241
67 0.00000000 0.00000000 0.00000000 0.00000000 0.50870780
68 0.00136813 -0.00031019 -0.05207931 -0.02454307 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.22712556
70 0.00280622 -0.00070865 -0.10923779 -0.05158311 0.00000000
6 7 8 9 10
1 0.00000000 -0.11459705 0.00000000 0.00000000 -0.33056812
2 0.00000000 0.04174820 0.00000000 0.00000000 -0.07755874
3 0.00000000 -0.32264074 0.00000000 0.00000000 0.75421522
4 0.00000000 0.20269967 0.00000000 0.00000000 -0.87422735
5 0.34878557 0.00000000 0.34293975 -0.39634720 0.00000000
6 0.34993248 0.00000000 0.39634720 0.34293975 0.00000000
7 0.00000000 0.43108845 0.00000000 0.00000000 -0.63222034
8 -1.25816508 0.00000000 -1.23821045 1.43104216 0.00000000
9 -1.26230231 0.00000000 -1.43104216 -1.23821045 0.00000000
10 0.00000000 -1.53491660 0.00000000 0.00000000 2.31228196
11 0.69985477 0.00000000 0.73694486 -0.85171238 0.00000000
12 0.70215610 0.00000000 0.85171238 0.73694486 0.00000000
13 0.00000000 0.87924173 0.00000000 0.00000000 -1.61040781
14 0.00000000 -0.00093113 0.00000000 0.00000000 -0.00705365
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00094543 0.00000000 0.00152813 -0.00176612 0.00000000
17 0.00000000 -0.00093113 0.00000000 0.00000000 -0.00705365
18 -0.00094854 0.00000000 0.00176612 0.00152813 0.00000000
19 0.00000000 0.00929351 0.00000000 0.00000000 -0.00467238
20 0.00000000 0.04393929 0.00000000 0.00000000 -0.08243522
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00709286 0.00000000 -0.00990372 0.01144607 0.00000000
23 0.00000000 0.04393929 0.00000000 0.00000000 -0.08243522
24 0.00711619 0.00000000 -0.01144607 -0.00990372 0.00000000
25 0.00000000 -0.00136725 0.00000000 0.00000000 -0.07546150
26 0.50870775 0.00000000 0.49709901 -0.57451433 0.00000000
27 0.22824911 0.00000000 0.25693062 0.22230943 0.00000000
28 0.00000000 0.28346973 0.00000000 0.00000000 -0.40106838
29 0.22750102 0.00000000 0.22230943 -0.25693062 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.22712554 0.00000000 0.22253759 -0.25719430 0.00000000
32 0.51038053 0.00000000 0.57451433 0.49709901 0.00000000
33 0.00000000 0.28346973 0.00000000 0.00000000 -0.40106838
34 0.22787239 0.00000000 0.25719430 0.22253759 0.00000000
35 0.00000000 0.62064752 0.00000000 0.00000000 -0.91410222
36 0.00000000 -0.11459687 0.00000000 0.00000000 0.33056795
37 0.00000000 0.04174813 0.00000000 0.00000000 0.07755862
38 0.00000000 -0.32264035 0.00000000 0.00000000 -0.75421454
39 0.00000000 0.20269943 0.00000000 0.00000000 0.87422724
40 0.34878560 0.00000000 -0.34293970 0.39634714 0.00000000
41 0.34993251 0.00000000 -0.39634714 -0.34293970 0.00000000
42 0.00000000 -0.43108844 0.00000000 0.00000000 -0.63222033
43 -1.25816520 0.00000000 1.23821027 -1.43104196 0.00000000
44 -1.26230242 0.00000000 1.43104196 1.23821027 0.00000000
45 0.00000000 1.53491655 0.00000000 0.00000000 2.31228191
46 0.69985485 0.00000000 -0.73694478 0.85171229 0.00000000
47 0.70215618 0.00000000 -0.85171229 -0.73694478 0.00000000
48 0.00000000 -0.87924174 0.00000000 0.00000000 -1.61040778
49 0.00000000 -0.00093113 0.00000000 0.00000000 0.00705365
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00094543 0.00000000 0.00152813 -0.00176612 0.00000000
52 0.00000000 -0.00093113 0.00000000 0.00000000 0.00705365
53 0.00094854 0.00000000 0.00176612 0.00152813 0.00000000
54 0.00000000 0.00929351 0.00000000 0.00000000 0.00467237
55 0.00000000 0.04393924 0.00000000 0.00000000 0.08243513
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00709287 0.00000000 -0.00990372 0.01144607 0.00000000
58 0.00000000 0.04393924 0.00000000 0.00000000 0.08243513
59 -0.00711619 0.00000000 -0.01144607 -0.00990372 0.00000000
60 0.00000000 -0.00136730 0.00000000 0.00000000 0.07546140
61 0.50870780 0.00000000 -0.49709894 0.57451425 0.00000000
62 0.22824913 0.00000000 -0.25693058 -0.22230940 0.00000000
63 0.00000000 -0.28346972 0.00000000 0.00000000 -0.40106837
64 0.22750104 0.00000000 -0.22230940 0.25693058 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.22712556 0.00000000 -0.22253756 0.25719426 0.00000000
67 0.51038058 0.00000000 -0.57451425 -0.49709894 0.00000000
68 0.00000000 -0.28346972 0.00000000 0.00000000 -0.40106837
69 0.22787241 0.00000000 -0.25719426 -0.22253756 0.00000000
70 0.00000000 -0.62064750 0.00000000 0.00000000 -0.91410220
11 12 13 14 15
1 2.04614622 1.97392289 0.52072570 0.00000000 0.00000000
2 0.87066308 1.06406987 0.04731145 0.00000000 0.00000000
3 -4.58730618 -5.07789118 -0.98352330 0.00000000 0.00000000
4 0.36373857 0.65159407 0.06548416 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.64109067 1.33242475
6 0.00000000 0.00000000 0.00000000 -1.33242475 -0.64109067
7 0.13727875 -0.19521688 -1.43606156 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.43383776 -5.05841972
9 0.00000000 0.00000000 0.00000000 5.05841972 2.43383776
10 -0.51594150 0.74242769 5.32013048 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.43224379 0.89836330
12 0.00000000 0.00000000 0.00000000 -0.89836330 -0.43224379
13 0.20260288 -0.44232559 -0.96733819 0.00000000 0.00000000
14 0.04239551 0.04111527 0.05595931 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.01167974 -0.02427484
17 0.04239551 0.04111527 0.05595931 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.02427484 0.01167974
19 0.04128360 0.03967970 -0.06769621 0.00000000 0.00000000
20 0.65579369 0.71544014 -0.08223550 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.08078069 0.16789230
23 0.65579369 0.71544014 -0.08223550 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.16789230 -0.08078069
25 0.64474182 0.75366537 0.71708950 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.94882242 1.97200575
27 0.00000000 0.00000000 0.00000000 -0.88190778 -0.42432629
28 0.08638192 -0.11882104 -0.97229913 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.42432629 0.88190778
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.42491506 0.88313147
32 0.00000000 0.00000000 0.00000000 -1.97200575 -0.94882242
33 0.08638192 -0.11882104 -0.97229913 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.88313147 -0.42491506
35 0.20250108 -0.28484905 -2.10489919 0.00000000 0.00000000
36 2.04614560 -1.97392367 0.52072574 0.00000000 0.00000000
37 0.87066270 -1.06407017 0.04731144 0.00000000 0.00000000
38 -4.58730439 5.07789277 -0.98352334 0.00000000 0.00000000
39 0.36373839 -0.65159418 0.06548418 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.64109074 1.33242490
41 0.00000000 0.00000000 0.00000000 -1.33242490 -0.64109074
42 -0.13727888 -0.19521679 1.43606152 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.43383805 -5.05842033
44 0.00000000 0.00000000 0.00000000 5.05842033 2.43383805
45 0.51594200 0.74242735 -5.32013033 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.43224386 0.89836345
47 0.00000000 0.00000000 0.00000000 -0.89836345 -0.43224386
48 -0.20260321 -0.44232548 0.96733815 0.00000000 0.00000000
49 0.04239550 -0.04111529 0.05595931 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.01167974 0.02427484
52 0.04239550 -0.04111529 0.05595931 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.02427484 -0.01167974
54 0.04128359 -0.03967971 -0.06769621 0.00000000 0.00000000
55 0.65579343 -0.71544036 -0.08223549 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.08078067 -0.16789227
58 0.65579343 -0.71544036 -0.08223549 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.16789227 0.08078067
60 0.64474154 -0.75366559 0.71708953 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.94882253 1.97200597
62 0.00000000 0.00000000 0.00000000 -0.88190788 -0.42432633
63 -0.08638201 -0.11882098 0.97229911 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.42432633 0.88190788
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.42491511 0.88313157
67 0.00000000 0.00000000 0.00000000 -1.97200597 -0.94882253
68 -0.08638201 -0.11882098 0.97229911 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.88313157 -0.42491511
70 -0.20250128 -0.28484891 2.10489912 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.21856891
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02959034
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.37503230
4 0.00000000 0.00000000 0.00000000 0.00000000 0.48348862
5 -0.56831137 1.47930528 -0.34359518 -0.38958001 0.00000000
6 -1.47930528 -0.56831137 -0.38958001 0.34359518 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 1.59199876
8 2.16076441 -5.62443469 1.29770613 1.47138377 0.00000000
9 5.62443469 2.16076441 1.47138377 -1.29770613 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -6.14819859
11 -0.43853972 1.14151177 -0.27500460 -0.31180966 0.00000000
12 -1.14151177 -0.43853972 -0.31180966 0.27500460 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.64279704
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00240276
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00682254 0.01775895 -0.06954914 -0.07885721 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00240276
18 -0.01775895 -0.00682254 -0.07885721 0.06954914 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00323432
20 0.00000000 0.00000000 0.00000000 0.00000000 0.05721219
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.05115287 -0.13315009 0.47915223 0.54327926 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.05721219
24 0.13315009 0.05115287 0.54327926 -0.47915223 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00677842
26 -0.83741688 2.17978256 -0.51209818 -0.58063450 0.00000000
27 -0.97482839 -0.37450421 -0.25966764 0.22901727 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 1.02638136
29 -0.37450421 0.97482839 -0.22901727 -0.25966764 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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29 -1.42331618 -0.83755209 0.00000000 0.00000000 0.00000000
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31 -1.42642915 -0.83938392 0.00000000 0.00000000 0.00000000
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34 -0.83938392 1.42642915 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 2.04052632 -53.68929796 55.33214375
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52 0.00000000 0.00000000 -0.08493903 -3.47857239 3.56187359
53 0.00759959 -0.01291456 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.22662204 -3.51310752 3.55288202
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57 -0.01713434 -0.01008272 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.08740627 -3.24950293 3.40476075
59 -0.01008272 0.01713434 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.18223103 -3.23283485 3.36722894
61 3.18262326 1.87281842 0.00000000 0.00000000 0.00000000
62 0.83754986 -1.42331239 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.85810599 0.06890763 0.13272777
64 1.42331239 0.83754986 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.42642536 0.83938169 0.00000000 0.00000000 0.00000000
67 1.87281842 -3.18262326 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.85810599 0.06890763 0.13272777
69 0.83938169 -1.42642536 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.02245749 0.08618160 0.24235892
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.50561661 0.54481880 -0.06301421 0.09272840 0.00000000
2 0.00149648 0.03330302 -0.24079093 -0.28005048 0.00000000
3 -0.47606075 -0.67766302 2.14972390 2.16463623 0.00000000
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13 -0.00638133 0.02840210 0.21280968 -0.11515449 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00101904
17 0.00593114 0.00703953 -0.02062704 -0.01660889 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00087312
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20 0.04509924 0.06876629 -0.22642902 -0.22814058 0.00000000
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28 -0.00543591 0.01081590 0.07552477 -0.03661558 0.00000000
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33 -0.00543591 0.01081590 0.07552477 -0.03661558 0.00000000
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70 0.01053948 0.02297581 -0.15958692 -0.07852772 0.00000000
6 7 8 9 10
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5 0.34973139 0.00000000 0.13342082 0.55739837 0.00000000
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8 -1.27304111 0.00000000 -0.48639327 -2.03202790 0.00000000
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34 -0.26635155 0.00000000 0.36271185 -0.08681997 0.00000000
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44 1.48580828 0.00000000 2.03202799 -0.48639330 0.00000000
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69 -0.26635149 0.00000000 -0.36271187 0.08681998 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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64 1.46806429 0.73644512 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.47124762 0.73804201 0.00000000 0.00000000 0.00000000
67 1.64674135 -3.28269155 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.84084277 0.06884340 0.13280266
69 0.73804201 -1.47124762 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.98533183 0.08603648 0.24250792
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.55018721
2 -0.45242480
3 0.24108136
4 0.25874557
5 0.41831418
6 0.41831418
7 0.44422576
8 0.55192465
9 0.55192465
10 0.79561370
11 1.10599796
12 1.17607519
13 1.69592817
14 1.80077918
15 1.80077918
16 1.84856498
17 1.84856498
18 1.95035884
19 1.95035884
20 1.95889679
21 2.04722075
22 2.04722075
23 2.08612336
24 2.08838301
25 2.08838301
26 2.27249963
27 2.27249963
28 2.80382552
29 3.06011255
30 3.09498758
31 4.29905815
32 4.40466256
33 4.40466256
34 4.48341885
35 4.48341885
36 4.76834640
37 6.02736497
38 6.02736497
39 6.02745203
40 6.05082115
41 6.05082115
42 6.05617502
43 6.05617502
44 6.05669276
45 6.05669276
46 6.06055804
47 6.06055804
48 6.09622303
49 6.09622303
50 6.21468731
51 8.04059616
52 8.04059616
53 8.06914836
54 8.10989578
55 8.10989578
56 8.13792668
57 8.13792668
58 8.26221998
59 8.26221998
60 8.71734169
61 9.60276193
62 9.67268111
63 9.68401159
64 9.68401159
65 9.71359832
66 9.73408924
67 9.73408924
68 9.93956172
69 22.20291834
70 23.04613902
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01680658
2 0.10152574
3 0.33455023
4 0.37496507
5 0.48621250
6 0.48621250
7 0.53997515
8 0.61962429
9 0.61962429
10 0.85806621
11 1.21401074
12 1.26201027
13 1.74667999
14 1.87205906
15 1.87205906
16 1.91718097
17 1.91718097
18 1.99739787
19 1.99739787
20 2.03238291
21 2.09276025
22 2.09276025
23 2.13370099
24 2.13370099
25 2.14547996
26 2.31737213
27 2.31737213
28 2.84587620
29 3.13606262
30 3.17102463
31 4.35068254
32 4.45421735
33 4.45421735
34 4.53215232
35 4.53215232
36 4.81439124
37 6.06017575
38 6.06017575
39 6.06046788
40 6.08323958
41 6.08323958
42 6.08847536
43 6.08847536
44 6.08898355
45 6.08898355
46 6.09280956
47 6.09280956
48 6.12830363
49 6.12830363
50 6.24743133
51 8.08641822
52 8.08641822
53 8.11487584
54 8.15515351
55 8.15515351
56 8.18295723
57 8.18295723
58 8.30639427
59 8.30639427
60 8.75860226
61 9.66046114
62 9.72831158
63 9.72831158
64 9.73467161
65 9.76391888
66 9.77785000
67 9.77785000
68 9.98236191
69 22.21538578
70 23.05881502
Total CPU time for UHF = 1.333 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.954 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 | 0.709669 | 19.311068 |
| 2 | 0.730153 | 19.868465 |
| 3 | 0.820813 | 22.335460 |
| 4 | 0.830379 | 22.595763 |
| 5 | 0.892939 | 24.298098 |
| 6 | 0.892939 | 24.298098 |
| 7 | 0.936919 | 25.494870 |
| 8 | 0.984847 | 26.799038 |
| 9 | 0.984847 | 26.799038 |
| 10 | 1.037408 | 28.229302 |
| 11 | 1.064804 | 28.974793 |
| 12 | 1.064804 | 28.974793 |
| 13 | 1.132768 | 30.824176 |
| 14 | 1.132768 | 30.824176 |
| 15 | 1.286516 | 35.007894 |
| 16 | 1.371458 | 37.319284 |
| 17 | 1.598049 | 43.485138 |
| 18 | 1.641885 | 44.677955 |
| 19 | 1.720624 | 46.820560 |
| 20 | 1.767138 | 48.086269 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.971356 0.457330| 0.133231 -0.882362| 0.960336 0.979727| -14.843410 -0.407144|
| 2| -12.311106 2.762656| 0.000639 -0.769083| 0.964765 0.981973| -12.310489 2.007437|
| 3| 6.560158 9.103575| -0.155152 -0.855229| 0.994304 0.973955| 6.405889 8.270621|
| 4| 7.040826 10.203319| -0.136889 -1.113875| 0.994773 0.965670| 6.904652 9.127684|
| 5| 11.382909 13.230516| -0.329026 -0.614134| 0.989207 0.978418| 11.057434 12.629636|
| 6| 11.382909 13.230516| -0.329026 -0.614134| 0.989207 0.978418| 11.057434 12.629636|
| 7| 12.087999 14.693472| -0.435506 -0.827976| 0.986032 0.970661| 11.658575 13.889788|
| 8| 15.018635 16.860836| -0.355113 -0.670135| 0.988469 0.971797| 14.667616 16.209600|
| 9| 15.018635 16.860836| -0.355113 -0.670135| 0.988469 0.971797| 14.667616 16.209600|
| 10| 21.649752 23.349171| -0.492883 -0.555320| 0.979631 0.532658| 21.166908 23.053375|
| 11| 30.095738 33.034915| -0.511081 0.794023| 0.500585 0.113323| 29.839898 33.124896|
| 12| 32.002636 34.341049| -1.202190 -1.258488| 0.323632 0.273481| 31.613569 33.996876|
| 13| 46.148556 47.529583| -0.080355 -1.664680| 0.255921 0.148447| 46.127991 47.282467|
| 14| 49.001697 50.941322| -0.749763 -0.902780| 0.934663 0.917014| 48.300922 50.113459|
| 15| 49.001697 50.941322| -0.749763 -0.902780| 0.934663 0.917014| 48.300922 50.113459|
| 16| 50.302015 52.169151| -0.804173 -1.473622| 0.311524 0.182440| 50.051496 51.900304|
| 17| 50.302015 52.169151| -0.804173 -1.473622| 0.311524 0.182440| 50.051496 51.900304|
| 18| 53.071967 54.351965| 0.684888 2.488738| 0.362611 0.071274| 53.320316 54.529347|
| 19| 53.071967 54.351965| 0.684888 2.488738| 0.362611 0.071274| 53.320316 54.529347|
| 20| 53.304297 55.303956| -1.324896 -1.517070| 0.787397 0.793020| 52.261078 54.100890|
| 21| 55.707714 56.946907| -0.545935 -0.644028| 0.950680 0.945443| 55.188705 56.338015|
| 22| 55.707714 56.946907| -0.545935 -0.644028| 0.950680 0.945443| 55.188705 56.338015|
| 23| 56.766308 58.060961| -1.195906 -0.693622| 0.631414 0.944385| 56.011197 57.405915|
| 24| 56.827796 58.060961| -0.590695 -0.693622| 0.949936 0.944385| 56.266673 57.405915|
| 25| 56.827796 58.381483| -0.590695 -1.083878| 0.949936 0.757977| 56.266673 57.559928|
| 26| 61.837865 63.058907| -0.644907 -1.487240| 0.768928 0.320292| 61.341977 62.582556|
| 27| 61.837865 63.058907| -0.644907 -1.487240| 0.768928 0.320292| 61.341977 62.582556|
| 28| 76.295978 77.440236| -0.656741 -3.106849| 0.195115 0.135241| 76.167839 77.020064|
| 29| 83.269904 85.336611| 0.515688 0.339292| 0.599227 0.598331| 83.578918 85.539620|
| 30| 84.218902 86.287975| 0.364687 0.113829| 0.555084 0.655599| 84.421333 86.362602|
| 31| 116.983331 118.388102| -0.824449 -0.816876| 0.642602 0.656786| 116.453538 117.851589|
| 32| 119.856973 121.205428| -0.572461 -0.558503| 0.825249 0.629379| 119.384550 120.853918|
| 33| 119.856973 121.205428| -0.572461 -0.558503| 0.825249 0.629379| 119.384550 120.853918|
| 34| 122.000041 123.326146| -0.722706 -0.866052| 0.744046 0.676381| 121.462315 122.740366|
| 35| 122.000041 123.326146| -0.722706 -0.866052| 0.744046 0.676381| 121.462315 122.740366|
| 36| 129.753314 131.006258| -1.101240 -0.945577| 0.852328 0.622472| 128.814697 130.417663|
| 37| 164.012955 164.905782| -0.697699 -0.730837| 0.951964 0.952961| 163.348770 164.209323|
| 38| 164.012955 164.905782| -0.697699 -0.730837| 0.951964 0.952961| 163.348770 164.209323|
| 39| 164.015324 164.913731| -0.560654 -0.571579| 0.939093 0.907291| 163.488818 164.395142|
| 40| 164.651230 165.533381| -0.782651 -0.821812| 0.958896 0.956672| 163.900749 164.747176|
| 41| 164.651230 165.533381| -0.782651 -0.821812| 0.958896 0.956672| 163.900749 164.747176|
| 42| 164.796916 165.675853| -0.785208 -0.825196| 0.959768 0.957525| 164.043299 164.885707|
| 43| 164.796916 165.675853| -0.785208 -0.825196| 0.959768 0.957525| 164.043299 164.885707|
| 44| 164.811005 165.689682| -0.785336 -0.825315| 0.959717 0.957474| 164.057304 164.899465|
| 45| 164.811005 165.689682| -0.785336 -0.825315| 0.959717 0.957474| 164.057304 164.899465|
| 46| 164.916184 165.793793| -0.793530 -0.832721| 0.958094 0.955841| 164.155908 164.997844|
| 47| 164.916184 165.793793| -0.793530 -0.832721| 0.958094 0.955841| 164.155908 164.997844|
| 48| 165.886678 166.759636| -0.800390 -0.837017| 0.950377 0.948804| 165.126006 165.965471|
| 49| 165.886678 166.759636| -0.800390 -0.837017| 0.950377 0.948804| 165.126006 165.965471|
| 50| 169.110255 170.001266| -0.872638 -0.901469| 0.929480 0.923375| 168.299156 169.168872|
| 51| 218.795766 220.042648| -1.874801 -1.953361| 0.865755 0.857531| 217.172646 218.367580|
| 52| 218.795766 220.042648| -1.874801 -1.953361| 0.865755 0.857531| 217.172646 218.367580|
| 53| 219.572711 220.817019| -1.521026 -1.609987| 0.841922 0.845764| 218.292125 219.455351|
| 54| 220.681505 221.913030| -2.181333 -2.279842| 0.866879 0.858841| 218.790553 219.955008|
| 55| 220.681505 221.913030| -2.181333 -2.279842| 0.866879 0.858841| 218.790553 219.955008|
| 56| 221.444264 222.669608| -2.291758 -2.399939| 0.847656 0.835106| 219.501642 220.665404|
| 57| 221.444264 222.669608| -2.291758 -2.399939| 0.847656 0.835106| 219.501642 220.665404|
| 58| 224.826457 226.028501| -2.721785 -2.895883| 0.715875 0.684677| 222.878000 224.045758|
| 59| 224.826457 226.028501| -2.721785 -2.895883| 0.715875 0.684677| 222.878000 224.045758|
| 60| 237.210950 238.333707| -3.112266 -2.897579| 0.409546 0.375067| 235.936334 237.246921|
| 61| 261.304462 262.874537| -2.111141 -2.296749| 0.643466 0.660903| 259.946015 261.356608|
| 62| 263.207059 264.720842| -2.695086 -1.709721| 0.798065 0.907021| 261.056205 263.170089|
| 63| 263.515378 264.720842| -1.642898 -1.709721| 0.906438 0.907021| 262.026192 263.170089|
| 64| 263.515378 264.893907| -1.642898 -2.855945| 0.906438 0.841208| 262.026192 262.491464|
| 65| 264.320474 265.689766| -1.949852 -2.163913| 0.853133 0.854426| 262.656990 263.840863|
| 66| 264.878060 266.068851| -1.775257 -1.848826| 0.882097 0.890034| 263.312112 264.423332|
| 67| 264.878060 266.068851| -1.775257 -1.848826| 0.882097 0.890034| 263.312112 264.423332|
| 68| 270.469251 271.633903| -1.844847 -1.954277| 0.822659 0.812771| 268.951571 270.045523|
| 69| 604.172182 604.511438| -0.803813 -0.806476| 0.974443 0.974242| 603.388912 603.725735|
| 70| 627.117385 627.462317| 3.644125 3.562680| 0.063047 0.064602| 627.347138 627.692473|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.407144 eV
UG0W0 HOMO-LUMO gap : -0.407144 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.020965 au
RPA@UG0W0 correlation energy: -0.028945 au
GM@UG0W0 total energy : -1.047380 au
GM@UG0W0 correlation energy: -0.055360 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.000273 | 0.007435 |
| 2 | 0.024855 | 0.676342 |
| 3 | 0.296638 | 8.071944 |
| 4 | 0.326805 | 8.892821 |
| 5 | 0.437691 | 11.910170 |
| 6 | 0.446986 | 12.163096 |
| 7 | 0.555137 | 15.106043 |
| 8 | 0.555137 | 15.106043 |
| 9 | 0.599425 | 16.311192 |
| 10 | 0.599425 | 16.311192 |
| 11 | 0.610744 | 16.619201 |
| 12 | 0.611412 | 16.637371 |
| 13 | 0.637910 | 17.358413 |
| 14 | 0.693865 | 18.881027 |
| 15 | 0.802669 | 21.841743 |
| 16 | 0.802669 | 21.841743 |
| 17 | 0.854035 | 23.239470 |
| 18 | 0.854035 | 23.239470 |
| 19 | 0.997647 | 27.147359 |
| 20 | 1.080781 | 29.409551 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.007435 eV f = 0.0000 <S**2> = 0.0079
-------------------------------------------------------------
1A -> 2B = -0.408653
1A -> 4B = -0.241862
2A -> 1B = 0.831991
2A -> 3B = 0.267372
-------------------------------------------------------------
Excitation n. 2: 0.676342 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.669096
1A -> 3B = 0.242379
2A -> 2B = -0.615197
2A -> 4B = -0.322371
-------------------------------------------------------------
Excitation n. 3: 8.071944 eV f = 0.0000 <S**2> = 0.1624
-------------------------------------------------------------
1A -> 1B = 0.674951
1A -> 3B = 0.100411
1A -> 7B = -0.139510
2A -> 2B = 0.710761
-------------------------------------------------------------
Excitation n. 4: 8.892821 eV f = 0.0000 <S**2> = 0.1973
-------------------------------------------------------------
1A -> 2B = -0.775394
1A -> 4B = -0.264975
2A -> 1B = -0.521554
2A -> 3B = 0.135580
2A -> 7B = 0.184822
-------------------------------------------------------------
Excitation n. 5: 11.910170 eV f = 0.0000 <S**2> = 0.9596
-------------------------------------------------------------
1A -> 2B = -0.370931
1A -> 4B = 0.343676
2A -> 1B = 0.186874
2A -> 3B = -0.826762
2A -> 7B = 0.103739
-------------------------------------------------------------
Excitation n. 6: 12.163096 eV f = 0.0000 <S**2> = 0.9851
-------------------------------------------------------------
1A -> 1B = -0.287700
1A -> 3B = 0.508969
2A -> 2B = 0.294879
2A -> 4B = -0.742005
-------------------------------------------------------------
Excitation n. 7: 15.106043 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.260501
1A -> 9B = 0.238989
2A -> 5B = -0.186338
2A -> 6B = -0.914474
-------------------------------------------------------------
Excitation n. 8: 15.106043 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.238989
1A -> 9B = 0.260501
2A -> 5B = 0.914474
2A -> 6B = -0.186338
-------------------------------------------------------------
Excitation n. 9: 16.311192 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.695424
1A -> 6B = -0.359934
2A -> 8B = 0.277464
2A -> 9B = 0.552004
-------------------------------------------------------------
Excitation n. 10: 16.311192 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.359934
1A -> 6B = 0.695424
2A -> 8B = 0.552004
2A -> 9B = -0.277464
-------------------------------------------------------------
Excitation n. 11: 16.619201 eV f = 0.0000 <S**2> = 0.9924
-------------------------------------------------------------
1A -> 2B = -0.288767
1A -> 4B = 0.350814
1A -> 10B = 0.145824
2A -> 3B = 0.159308
2A -> 7B = -0.859551
-------------------------------------------------------------
Excitation n. 12: 16.637371 eV f = 0.0000 <S**2> = 0.9412
-------------------------------------------------------------
1A -> 1B = 0.114398
1A -> 3B = -0.787977
1A -> 7B = 0.228108
2A -> 2B = 0.120244
2A -> 4B = -0.543751
-------------------------------------------------------------
Excitation n. 13: 17.358413 eV f = 0.0000 <S**2> = 0.8580
-------------------------------------------------------------
1A -> 2B = -0.101289
1A -> 4B = 0.778685
1A -> 10B = -0.139919
2A -> 3B = 0.438493
2A -> 7B = 0.411196
-------------------------------------------------------------
Excitation n. 14: 18.881027 eV f = 0.0000 <S**2> = 0.9286
-------------------------------------------------------------
1A -> 3B = 0.202378
1A -> 7B = 0.911960
2A -> 2B = 0.120162
2A -> 4B = 0.148278
2A -> 10B = -0.290187
-------------------------------------------------------------
Excitation n. 15: 21.841743 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.520976
1A -> 6B = -0.336428
2A -> 8B = 0.782437
-------------------------------------------------------------
Excitation n. 16: 21.841743 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.336428
1A -> 6B = -0.520976
2A -> 9B = -0.782437
-------------------------------------------------------------
Excitation n. 17: 23.239470 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.917979
1A -> 9B = -0.165003
2A -> 5B = -0.247008
2A -> 6B = -0.257026
-------------------------------------------------------------
Excitation n. 18: 23.239470 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.165003
1A -> 9B = -0.917979
2A -> 5B = 0.257026
2A -> 6B = -0.247008
-------------------------------------------------------------
Excitation n. 19: 27.147359 eV f = 0.0000 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 7B = -0.286846
1A -> 11B = 0.114756
2A -> 10B = -0.943725
-------------------------------------------------------------
Excitation n. 20: 29.409551 eV f = 0.0000 <S**2> = 0.9988
-------------------------------------------------------------
1A -> 4B = -0.102943
1A -> 10B = -0.958077
2A -> 7B = -0.184367
2A -> 11B = 0.171671
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -0.9920193736
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.467 seconds
Total CPU time for QuAcK = 17.919 seconds
Reference in New Issue Copy Permalink