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sfBSE/output/H2/SF-BSE/h2_sf_bse_59.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000115 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.950164 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 6.4250688266
------------------
Nuclear repulsion energy = 0.1556403561
------------------
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 = 0.895 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9924961612 | -0.6226038812 | 1.000000 |
| 2 | -0.9988996623 | -0.6251568972 | 0.013590 |
| 3 | -0.9996017014 | -0.6255154651 | 0.005546 |
| 4 | -0.9996969609 | -0.6256225496 | 0.002225 |
| 5 | -0.9997109467 | -0.6256637731 | 0.000885 |
| 6 | -0.9997130554 | -0.6256802895 | 0.000351 |
| 7 | -0.9997133765 | -0.6256869085 | 0.000139 |
| 8 | -0.9997134257 | -0.6256895501 | 0.000055 |
| 9 | -0.9997134332 | -0.6256906008 | 0.000022 |
| 10 | -0.9997134344 | -0.6256910178 | 0.000009 |
| 11 | -0.9997134345 | -0.6256911830 | 0.000003 |
| 12 | -0.9997134346 | -0.6256912484 | 0.000001 |
| 13 | -0.9997134346 | -0.6256912743 | 0.000001 |
| 14 | -0.9997134346 | -0.6256912845 | 0.000000 |
| 15 | -0.9997134346 | -0.6256912886 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3107030297 au
One-electron a energy: -1.3107030297 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0015478670 au
Kinetic a energy: 1.0015478670 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3122508967 au
Potential a energy: -2.3122508967 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1553492391 au
Two-electron aa energy: 0.1553492391 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7810405276 au
Hartree aa energy: 0.7810405276 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6256912886 au
Exchange a energy: -0.6256912886 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1553537907 au
Nuclear repulsion: 0.1556403561 au
UHF energy: -0.9997134346 au
-------------------------------------------------
UHF HOMO a energy: -13.421025 eV
UHF LUMO a energy: 6.178381 eV
UHF HOMOa-LUMOa gap: 19.599406 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.832686 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 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.70621342 0.72404614 -0.00454826 -0.08485398 0.06978690
2 0.00348063 -0.00345237 0.14456484 -0.19168963 0.03199550
3 0.00620795 -0.00463080 -1.65122440 1.95684652 -0.45526715
4 0.00434471 0.00064366 1.25170797 -1.57734578 0.28953928
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00032311 -0.00028508 0.04181568 0.05682625 -0.56360404
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00084978 0.00069578 -0.14897307 -0.20239205 2.03827391
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00092092 -0.00100149 0.09458674 0.13100721 -1.07178446
14 -0.00050500 0.00051239 0.01575513 -0.01720662 0.00445131
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00050500 0.00051239 0.01575513 -0.01720662 0.00445131
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00050658 0.00050790 0.01580428 -0.01690458 0.00721047
20 -0.00066271 0.00068222 0.17523929 -0.20490950 0.05699432
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00066271 0.00068222 0.17523929 -0.20490950 0.05699432
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00076093 0.00058737 0.17629581 -0.20448764 0.04552018
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00018601 -0.00015783 0.02699294 0.03669794 -0.36813986
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 -0.00018601 -0.00015783 0.02699294 0.03669794 -0.36813986
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00043829 -0.00037332 0.06020099 0.08175243 -0.82411029
36 -0.70621250 -0.72404724 -0.00454811 0.08485403 0.06978688
37 0.00348061 0.00345236 0.14456480 0.19168966 0.03199563
38 0.00620792 0.00463070 -1.65122398 -1.95684677 -0.45526824
39 0.00434488 -0.00064341 1.25170764 1.57734595 0.28954010
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00032307 -0.00028514 -0.04181571 0.05682606 0.56360381
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00084966 0.00069600 0.14897317 -0.20239134 -2.03827309
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00092079 -0.00100166 -0.09458679 0.13100684 1.07178390
49 -0.00050500 -0.00051239 0.01575513 0.01720663 0.00445132
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00050500 -0.00051239 0.01575513 0.01720663 0.00445132
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00050658 -0.00050790 0.01580427 0.01690458 0.00721048
55 -0.00066271 -0.00068222 0.17523925 0.20490953 0.05699444
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00066271 -0.00068222 0.17523925 0.20490953 0.05699444
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00076093 -0.00058736 0.17629577 0.20448767 0.04552029
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00018599 -0.00015787 -0.02699296 0.03669781 0.36813971
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 0.00018599 -0.00015787 -0.02699296 0.03669781 0.36813971
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00043824 -0.00037341 -0.06020103 0.08175215 0.82410996
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.02218224
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03749621
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.45400065
4 0.00000000 0.00000000 0.00000000 0.00000000 0.47938021
5 0.52281625 0.06008061 0.47851076 0.16906906 0.00000000
6 0.06008061 -0.52281625 0.16906906 -0.47851076 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.43848286
8 -1.88774221 -0.21693417 -1.72685233 -0.61013739 0.00000000
9 -0.21693417 1.88774221 -0.61013739 1.72685233 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.57783363
11 1.05572025 0.12132049 0.99478282 0.35148008 0.00000000
12 0.12132049 -1.05572025 0.35148008 -0.99478282 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.03233643
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00208648
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00030559 -0.00003512 0.00027782 0.00009816 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00208648
18 -0.00003512 0.00030559 0.00009816 -0.00027782 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00591876
20 0.00000000 0.00000000 0.00000000 0.00000000 0.04708826
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00129934 0.00014932 -0.00117337 -0.00041458 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.04708826
24 0.00014932 -0.00129934 -0.00041458 0.00117337 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02954336
26 0.76154161 0.08751428 0.69569550 0.24580552 0.00000000
27 0.03913758 -0.34057176 0.10992757 -0.31112449 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28308557
29 0.34057176 0.03913758 0.31112449 0.10992757 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.34066220 0.03914797 0.31104166 0.10989830 0.00000000
32 0.08751428 -0.76154161 0.24580552 -0.69569550 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28308557
34 0.03914797 -0.34066220 0.10989830 -0.31104166 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.63199167
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02218224
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.03749616
38 0.00000000 0.00000000 0.00000000 0.00000000 0.45400019
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.47938000
40 0.52281332 0.06008028 -0.47851369 -0.16907010 0.00000000
41 0.06008028 -0.52281332 -0.16907010 0.47851369 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.43848324
43 -1.88773165 -0.21693296 1.72686292 0.61014113 0.00000000
44 -0.21693296 1.88773165 0.61014113 -1.72686292 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.57783500
46 1.05571413 0.12131978 -0.99478871 -0.35148216 0.00000000
47 0.12131978 -1.05571413 -0.35148216 0.99478871 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.03233710
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00208648
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00030559 0.00003512 0.00027782 0.00009816 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00208648
53 0.00003512 -0.00030559 0.00009816 -0.00027782 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00591875
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.04708820
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00129935 -0.00014932 -0.00117336 -0.00041457 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.04708820
59 -0.00014932 0.00129935 -0.00041457 0.00117336 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02954332
61 0.76153736 0.08751379 -0.69569978 -0.24580703 0.00000000
62 0.03913736 -0.34056986 -0.10992825 0.31112640 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28308582
64 0.34056986 0.03913736 -0.31112640 -0.10992825 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.34066030 0.03914775 -0.31104357 -0.10989898 0.00000000
67 0.08751379 -0.76153736 -0.24580703 0.69569978 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28308582
69 0.03914775 -0.34066030 -0.10989898 0.31104357 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.63199223
11 12 13 14 15
1 2.10033404 -2.02124979 0.05918084 0.00000000 0.00000000
2 0.91564152 -0.95664888 -0.01908475 0.00000000 0.00000000
3 -4.85030790 4.84717870 -0.14169152 0.00000000 0.00000000
4 0.44475863 -0.64745503 0.06289851 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.90979362 1.30838027
6 0.00000000 0.00000000 0.00000000 1.30838027 0.90979362
7 -0.07656578 -0.03492257 -1.56754919 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 3.45262523 -4.96524337
9 0.00000000 0.00000000 0.00000000 -4.96524337 -3.45262523
10 0.28123759 0.12409488 5.93548684 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.65376620 0.94018553
12 0.00000000 0.00000000 0.00000000 0.94018553 0.65376620
13 -0.08897664 -0.11069735 -1.07396855 0.00000000 0.00000000
14 0.04526027 -0.04032717 -0.00103792 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00108094 -0.00155450
17 0.04526027 -0.04032717 -0.00103792 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00155450 -0.00108094
19 0.04530091 -0.04261989 0.01320334 0.00000000 0.00000000
20 0.69887253 -0.68996246 0.05391976 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00686483 0.00987236
23 0.69887253 -0.68996246 0.05391976 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00987236 0.00686483
25 0.70154944 -0.67511418 -0.03437831 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.34515827 1.93448108
27 0.00000000 0.00000000 0.00000000 0.86512624 0.60157307
28 -0.05089352 -0.02221728 -1.03827283 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.60157307 0.86512624
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.60167148 0.86526777
32 0.00000000 0.00000000 0.00000000 1.93448108 1.34515827
33 -0.05089352 -0.02221728 -1.03827283 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.86526777 0.60167148
35 -0.11435010 -0.04979864 -2.32328687 0.00000000 0.00000000
36 2.10031481 2.02126973 0.05918093 0.00000000 0.00000000
37 0.91563243 0.95665758 -0.01908471 0.00000000 0.00000000
38 -4.85026190 -4.84722482 -0.14169184 0.00000000 0.00000000
39 0.44475249 0.64745925 0.06289865 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.90979013 1.30837525
41 0.00000000 0.00000000 0.00000000 1.30837525 0.90979013
42 0.07656609 -0.03492189 1.56754845 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 3.45261197 -4.96522430
44 0.00000000 0.00000000 0.00000000 -4.96522430 -3.45261197
45 -0.28123872 0.12409235 -5.93548399 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.65376363 0.94018184
47 0.00000000 0.00000000 0.00000000 0.94018184 0.65376363
48 0.08897766 -0.11069656 1.07396792 0.00000000 0.00000000
49 0.04525989 0.04032760 -0.00103792 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00108094 0.00155451
52 0.04525989 0.04032760 -0.00103792 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00155451 0.00108094
54 0.04530050 0.04262032 0.01320335 0.00000000 0.00000000
55 0.69886599 0.68996911 0.05391981 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00686483 -0.00987236
58 0.69886599 0.68996911 0.05391981 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00987236 -0.00686483
60 0.70154304 0.67512087 -0.03437825 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.34515312 1.93447368
62 0.00000000 0.00000000 0.00000000 0.86512293 0.60157076
63 0.05089372 -0.02221682 1.03827234 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.60157076 0.86512293
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.60166918 0.86526446
67 0.00000000 0.00000000 0.00000000 1.93447368 1.34515312
68 0.05089372 -0.02221682 1.03827234 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.86526446 0.60166918
70 0.11435055 -0.04979762 2.32328578 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.07994678 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.06608303 0.00000000 0.00000000
3 0.00000000 0.00000000 0.36355919 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.19316039 0.00000000 0.00000000
5 0.68406852 -1.43855555 0.00000000 0.02332531 -0.00395893
6 -1.43855555 -0.68406852 0.00000000 0.00395893 0.02332531
7 0.00000000 0.00000000 -1.54183403 0.00000000 0.00000000
8 -2.59921831 5.46600208 0.00000000 -0.09037465 0.01533901
9 5.46600208 2.59921831 0.00000000 -0.01533901 -0.09037465
10 0.00000000 0.00000000 5.88398928 0.00000000 0.00000000
11 0.50034799 -1.05220218 0.00000000 0.02017317 -0.00342393
12 -1.05220218 -0.50034799 0.00000000 0.00342393 0.02017317
13 0.00000000 0.00000000 -1.22127141 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01452432 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00091213 -0.00191815 0.00000000 0.10246501 -0.01739107
17 0.00000000 0.00000000 0.01452432 0.00000000 0.00000000
18 -0.00191815 -0.00091213 0.00000000 0.01739107 0.10246501
19 0.00000000 0.00000000 -0.03539272 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.15662909 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00590033 0.01240805 0.00000000 -0.75202546 0.12763894
23 0.00000000 0.00000000 -0.15662909 0.00000000 0.00000000
24 0.01240805 0.00590033 0.00000000 -0.12763894 -0.75202546
25 0.00000000 0.00000000 0.18461196 0.00000000 0.00000000
26 1.01038528 -2.12478037 0.00000000 0.03392520 -0.00575802
27 -0.95023067 -0.45185803 0.00000000 0.00257506 0.01517181
28 0.00000000 0.00000000 -1.01515760 0.00000000 0.00000000
29 0.45185803 -0.95023067 0.00000000 0.01517181 -0.00257506
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.45178017 -0.95006692 0.00000000 0.01514759 -0.00257095
32 -2.12478037 -1.01038528 0.00000000 0.00575802 0.03392520
33 0.00000000 0.00000000 -1.01515760 0.00000000 0.00000000
34 -0.95006692 -0.45178017 0.00000000 0.00257095 0.01514759
35 0.00000000 0.00000000 -2.26751165 0.00000000 0.00000000
36 0.00000000 0.00000000 0.07994673 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.09748364 -26.14575547 -26.37490436
38 0.00000000 0.00000000 0.49287010 -31.73376049 -32.21092230
39 0.00000000 0.00000000 0.08188197 -15.19860108 -15.23635738
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41 0.90703249 0.38225453 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.10276106 -0.01833835 -0.04572291
43 2.51039401 -5.95678731 0.00000000 0.00000000 0.00000000
44 -5.95678731 -2.51039401 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.87038162 0.07033283 0.16961097
46 -0.18742203 0.44472429 0.00000000 0.00000000 0.00000000
47 0.44472429 0.18742203 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.56196216 0.01559572 -0.06298113
49 0.00000000 0.00000000 0.01803218 3.49720900 3.52646693
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00056727 0.00134606 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01803218 3.49720900 3.52646693
53 0.00134606 0.00056727 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.04276882 3.50059670 3.51933598
55 0.00000000 0.00000000 -0.04524820 3.25234605 3.30496874
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00045873 -0.00108849 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.04524820 3.25234605 3.30496874
59 -0.00108849 -0.00045873 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.06627537 3.24347230 3.32011717
61 -1.40561268 3.33530744 0.00000000 0.00000000 0.00000000
62 1.49159483 0.62860910 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.69719296 -0.01730226 -0.03086616
64 -0.62860910 1.49159483 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.62869773 1.49180514 0.00000000 0.00000000 0.00000000
67 3.33530744 1.40561268 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.69719296 -0.01730226 -0.03086616
69 1.49180514 0.62869773 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.79900473 -0.03824299 -0.07043404
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49274867 -0.53825123 -0.07298782 -0.00321260 -0.08352824
2 0.01120261 -0.01633838 0.23508060 -0.27704685 -0.05079774
3 -0.52722890 0.56217361 -1.96647059 2.24343395 0.55611381
4 0.56998824 -0.66766236 1.13937630 -1.46763326 -0.30284940
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00230782 0.00880287 0.05133983 0.06239097 0.60899909
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00778405 -0.03133738 -0.18617334 -0.22602462 -2.21914706
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00805696 0.01807225 0.10707294 0.13255483 1.10641946
14 0.00617775 -0.00620730 0.01718833 -0.01833216 -0.00520561
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00617775 -0.00620730 0.01718833 -0.01833216 -0.00520561
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00636020 -0.00606458 0.01726630 -0.01798058 -0.00808219
20 0.05401744 -0.05598160 0.21537396 -0.24080625 -0.06953431
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05401744 -0.05598160 0.21537396 -0.24080625 -0.06953431
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05365862 -0.05611098 0.21601552 -0.24096882 -0.05768578
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00140643 0.00570611 0.03331373 0.04049743 0.39859428
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 0.00140643 0.00570611 0.03331373 0.04049743 0.39859428
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00305168 0.01266102 0.07428656 0.09019407 0.89223084
36 0.49274729 0.53825230 -0.07298785 0.00321194 -0.08352840
37 0.01120258 0.01633843 0.23507772 0.27704942 -0.05079783
38 -0.52722778 -0.56217526 -1.96644683 -2.24345509 0.55611446
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49 0.00617774 0.00620732 0.01718813 0.01833234 -0.00520561
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00617774 0.00620732 0.01718813 0.01833234 -0.00520561
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00636019 0.00606460 0.01726611 0.01798076 -0.00808220
55 0.05401732 0.05598177 0.21537141 0.24080857 -0.06953440
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05401732 0.05598177 0.21537141 0.24080857 -0.06953440
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05365851 0.05611115 0.21601297 0.24097114 -0.05768582
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00140646 0.00570606 -0.03331413 0.04049703 -0.39859415
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00140646 0.00570606 -0.03331413 0.04049703 -0.39859415
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00305175 0.01266093 -0.07428745 0.09019319 -0.89223056
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.06439122
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.57890828
4 0.00000000 0.00000000 0.00000000 0.00000000 0.49512412
5 0.57194581 -0.01463402 -0.26076375 -0.48781501 0.00000000
6 -0.01463402 -0.57194581 0.48781501 -0.26076375 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48279864
8 -2.08322698 0.05330222 0.94978163 1.77677202 0.00000000
9 0.05330222 2.08322698 -1.77677202 0.94978163 0.00000000
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11 1.09956103 -0.02813378 -0.51520946 -0.96381076 0.00000000
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22 0.00134185 -0.00003433 0.00059062 0.00110489 0.00000000
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24 -0.00003433 -0.00134185 -0.00110489 0.00059062 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04378054
26 0.83501662 -0.02136505 -0.38005494 -0.71097499 0.00000000
27 -0.00955474 -0.37343079 0.31795768 -0.16996574 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31266910
29 0.37343079 -0.00955474 -0.16996574 -0.31795768 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.37352165 -0.00955706 -0.16992473 -0.31788096 0.00000000
32 -0.02136505 -0.83501662 0.71097499 -0.38005494 0.00000000
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34 -0.00955706 -0.37352165 0.31788096 -0.16992473 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00062753
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06439124
38 0.00000000 0.00000000 0.00000000 0.00000000 0.57890835
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.49512415
40 0.57194353 -0.01463396 0.26076490 0.48781716 0.00000000
41 -0.01463396 -0.57194353 -0.48781716 0.26076490 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48279900
43 -2.08321871 0.05330201 -0.94978583 -1.77677989 0.00000000
44 0.05330201 2.08321871 1.77677989 -0.94978583 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.75751923
46 1.09955649 -0.02813366 0.51521165 0.96381485 0.00000000
47 -0.02813366 -1.09955649 -0.96381485 0.51521165 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.07443501
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00276311
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00031866 -0.00000815 -0.00014242 -0.00026642 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00276311
53 -0.00000815 -0.00031866 0.00026642 -0.00014242 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00680096
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06192976
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00134187 0.00003433 0.00059061 0.00110486 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06192976
59 0.00003433 0.00134187 -0.00110486 0.00059061 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04378057
61 0.83501331 -0.02136496 0.38005663 0.71097814 0.00000000
62 -0.00955470 -0.37342930 -0.31795909 0.16996649 0.00000000
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64 0.37342930 -0.00955470 0.16996649 0.31795909 0.00000000
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67 -0.02136496 -0.83501331 -0.71097814 0.38005663 0.00000000
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69 -0.00955703 -0.37352017 -0.31788237 0.16992548 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69813744
11 12 13 14 15
1 -2.16814562 -2.08526782 0.05256698 0.00000000 0.00000000
2 -0.89829380 -0.93879327 -0.02170611 0.00000000 0.00000000
3 4.79296251 4.77545768 -0.12431847 0.00000000 0.00000000
4 -0.35714280 -0.54234747 0.05947254 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.41625918 -1.56174890
6 0.00000000 0.00000000 0.00000000 1.56174890 -0.41625918
7 0.07455182 -0.03310236 -1.58729877 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.57157696 5.89634710
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12 0.00000000 0.00000000 0.00000000 1.08123896 -0.28818694
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19 -0.04708039 -0.04433036 0.01365733 0.00000000 0.00000000
20 -0.72138066 -0.71115644 0.05264307 0.00000000 0.00000000
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23 -0.72138066 -0.71115644 0.05264307 0.00000000 0.00000000
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25 -0.72402477 -0.69645931 -0.04161744 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.61484510 -2.30681679
27 0.00000000 0.00000000 0.00000000 1.03163983 -0.27496709
28 0.04959582 -0.02112309 -1.05034466 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.27500988 -1.03180037
32 0.00000000 0.00000000 0.00000000 2.30681679 -0.61484510
33 0.04959582 -0.02112309 -1.05034466 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.03180037 -0.27500988
35 0.11143434 -0.04736528 -2.35024049 0.00000000 0.00000000
36 -2.16811324 2.08530156 0.05256696 0.00000000 0.00000000
37 -0.89827919 0.93880721 -0.02170608 0.00000000 0.00000000
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42 -0.07455236 -0.03310120 1.58729773 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 -5.89631503 1.57156841
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46 0.00000000 0.00000000 0.00000000 -0.28818533 -1.08123293
47 0.00000000 0.00000000 0.00000000 1.08123293 -0.28818533
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51 0.00000000 0.00000000 0.00000000 -0.00052480 -0.00196900
52 -0.04708343 0.04199869 -0.00163373 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -0.61484177 -2.30680429
62 0.00000000 0.00000000 0.00000000 1.03163424 -0.27496560
63 -0.04959617 -0.02112232 1.05034397 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 -0.27500839 -1.03179479
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68 -0.04959617 -0.02112232 1.05034397 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.03179479 -0.27500839
70 -0.11143512 -0.04736354 2.35023895 0.00000000 0.00000000
16 17 18 19 20
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2 0.00000000 0.00000000 -0.06068512 0.00000000 0.00000000
3 0.00000000 0.00000000 0.33647884 0.00000000 0.00000000
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69 0.97439018 -0.43360608 0.00000000 -0.00727059 -0.01522932
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21 22 23 24 25
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57 0.41355179 -0.06952141 0.00000000 0.00000000 0.00000000
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69 -0.00017968 -0.00106884 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
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30 0.00000008 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 -0.01364312 -0.03748731
36 0.00000000 0.00000000 0.00000000 0.03230794 -0.10414316
37 0.00000000 0.00000000 0.00000000 -0.02118701 0.05755972
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41 0.00000000 -0.00341448 -0.00169433 0.00000000 0.00000000
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49 -0.75632143 0.00000000 0.00000000 0.43177814 0.43245483
50 0.00631204 0.00000000 0.00000000 0.00000000 0.00000000
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53 0.00000000 -0.77522192 -0.38467888 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00000000 -0.86583585 -0.86555023
55 0.36680784 0.00000000 0.00000000 -0.21532767 -0.20276914
56 -0.00306127 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.18657972 0.37600372 0.00000000 0.00000000
58 -0.36680784 0.00000000 0.00000000 -0.21532767 -0.20276914
59 0.00000000 0.37600372 0.18657972 0.00000000 0.00000000
60 0.00000000 0.00000000 0.00000000 0.41432754 0.42878948
61 0.00000000 0.00120941 -0.00243725 0.00000000 0.00000000
62 0.00000000 -0.00108997 -0.00054086 0.00000000 0.00000000
63 -0.00001026 0.00000000 0.00000000 0.00625212 -0.01634150
64 0.00000000 0.00054086 -0.00108997 0.00000000 0.00000000
65 0.00000009 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00055225 -0.00111292 0.00000000 0.00000000
67 0.00000000 -0.00243725 -0.00120941 0.00000000 0.00000000
68 0.00001026 0.00000000 0.00000000 0.00625212 -0.01634150
69 0.00000000 -0.00111292 -0.00055225 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.01364497 -0.03748673
61 62 63 64 65
1 9.96131501 -10.38538484 3.71090054 0.00000000 0.00000000
2 -2.28365725 2.30372752 -0.82460590 0.00000000 0.00000000
3 -6.55463835 6.89683005 -2.44270887 -0.00000000 0.00000000
4 -2.65120282 2.71547332 -1.00352087 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.47297143 -0.82270412
6 0.00000000 0.00000000 0.00000000 -0.82270412 0.47297143
7 -0.31332230 0.04675438 0.83741332 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 3.16396102 5.50351162
9 0.00000000 0.00000000 0.00000000 5.50351162 -3.16396102
10 2.18213893 -0.37129894 -5.75718880 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.23206225 -0.40365771
12 0.00000000 0.00000000 0.00000000 -0.40365771 0.23206225
13 -0.16202619 0.00599555 0.39892233 0.00000000 0.00000000
14 -0.38247940 0.42323483 -0.15860806 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00070830 -0.00123204
17 -0.38247940 0.42323483 -0.15860806 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00123204 0.00070830
19 -0.38211511 0.43308192 -0.14379683 0.00000000 0.00000000
20 0.64276655 -0.67795890 0.24687689 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00056997 0.00099144
23 0.64276655 -0.67795890 0.24687689 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00099144 -0.00056997
25 0.64051486 -0.68830210 0.23423493 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.77713273 -3.09121086
27 0.00000000 0.00000000 0.00000000 -1.38243152 0.79475792
28 -0.55179383 0.09842009 1.45620173 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.79475792 -1.38243152
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.79464776 -1.38223991
32 0.00000000 0.00000000 0.00000000 -3.09121086 1.77713273
33 -0.55179383 0.09842009 1.45620173 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -1.38223991 0.79464776
35 -1.23355587 0.21893046 3.25387113 0.00000000 0.00000000
36 9.96120329 10.38542174 3.71109613 0.00000000 0.00000000
37 -2.28363247 -2.30373649 -0.82464935 0.00000000 0.00000000
38 -6.55456417 -6.89685428 -2.44283844 0.00000000 0.00000000
39 -2.65117359 -2.71548285 -1.00357222 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.47296113 -0.82268620
41 0.00000000 0.00000000 0.00000000 -0.82268620 0.47296113
42 0.31332126 0.04677369 -0.83740927 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 3.16389291 5.50339315
44 0.00000000 0.00000000 0.00000000 5.50339315 -3.16389291
45 -2.18213173 -0.37143204 5.75716205 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.23205717 -0.40364888
47 0.00000000 0.00000000 0.00000000 -0.40364888 0.23205717
48 0.16202586 0.00600489 -0.39892061 0.00000000 0.00000000
49 -0.38247484 -0.42323594 -0.15861606 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00070832 0.00123207
52 -0.38247484 -0.42323594 -0.15861606 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00123207 -0.00070832
54 -0.38211045 -0.43308331 -0.14380493 0.00000000 0.00000000
55 0.64275925 0.67796113 0.24688963 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00056999 -0.00099146
58 0.64275925 0.67796113 0.24688963 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00099146 0.00056999
60 0.64050746 0.68830455 0.23424780 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.77709458 -3.09114449
62 0.00000000 0.00000000 0.00000000 -1.38240184 0.79474086
63 0.55179198 0.09845376 -1.45619500 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.79474086 -1.38240184
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.79463070 -1.38221023
67 0.00000000 0.00000000 0.00000000 -3.09114449 1.77709458
68 0.55179198 0.09845376 -1.45619500 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -1.38221023 0.79463070
70 1.23355175 0.21900570 -3.25385608 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 -0.71118303 53.90141751 -54.49022659
2 0.00000000 0.00000000 0.12488745 -26.14596014 26.37510974
3 0.00000000 0.00000000 0.57342066 -31.73408284 32.21127913
4 0.00000000 0.00000000 0.11496862 -15.19923013 15.23700782
5 -0.37726495 -0.89512326 0.00000000 0.00000000 0.00000000
6 0.89512326 -0.37726495 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.08861246 0.01832765 -0.04570997
8 2.49556694 5.92114371 0.00000000 0.00000000 0.00000000
9 -5.92114371 2.49556694 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.82535968 -0.07031009 0.16956596
11 -0.18606668 -0.44147385 0.00000000 0.00000000 0.00000000
12 0.44147385 -0.18606668 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.55782179 -0.01559873 -0.06296621
14 0.00000000 0.00000000 0.02323112 3.49711686 -3.52636906
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00056126 0.00133167 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02323112 3.49711686 -3.52636906
18 -0.00133167 0.00056126 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.04787294 3.50050868 -3.51923419
20 0.00000000 0.00000000 -0.05293584 3.25210485 -3.30473330
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00045298 -0.00107477 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.05293584 3.25210485 -3.30473330
24 0.00107477 -0.00045298 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.07387082 3.24322532 -3.31988343
26 -1.39816476 -3.31737624 0.00000000 0.00000000 0.00000000
27 1.48357576 -0.62527829 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.68702709 0.01729999 -0.03085676
29 -0.62527829 -1.48357576 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.62536542 -1.48378249 0.00000000 0.00000000 0.00000000
32 3.31737624 -1.39816476 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.68702709 0.01729999 -0.03085676
34 1.48378249 -0.62536542 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.77623592 0.03823326 -0.07041639
36 0.00000000 0.00000000 0.71118904 53.90138891 54.49025486
37 0.00000000 0.00000000 -0.12488872 -26.14594630 -26.37512346
38 0.00000000 0.00000000 -0.57342460 -31.73406594 -32.21129577
39 0.00000000 0.00000000 -0.11497027 -15.19922213 -15.23701579
40 0.37727277 0.89514181 0.00000000 0.00000000 0.00000000
41 -0.89514181 0.37727277 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.08861497 -0.01832762 -0.04570998
43 -2.49561928 -5.92126790 0.00000000 0.00000000 0.00000000
44 5.92126790 -2.49561928 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.82537708 0.07031002 0.16956601
46 0.18607052 0.44148296 0.00000000 0.00000000 0.00000000
47 -0.44148296 0.18607052 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.55782300 0.01559876 -0.06296621
49 0.00000000 0.00000000 -0.02323141 3.49711501 3.52637089
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00056124 0.00133164 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02323141 3.49711501 3.52637089
53 -0.00133164 0.00056124 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.04787319 3.50050683 3.51923602
55 0.00000000 0.00000000 0.05293624 3.25210311 3.30473500
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00045297 -0.00107474 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.05293624 3.25210311 3.30473500
59 0.00107474 -0.00045297 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.07387118 3.24322358 3.31988513
61 1.39819416 3.31744600 0.00000000 0.00000000 0.00000000
62 -1.48360695 0.62529144 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.68703149 -0.01729998 -0.03085677
64 0.62529144 1.48360695 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.62537857 1.48381369 0.00000000 0.00000000 0.00000000
67 -3.31744600 1.39819416 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.68703149 -0.01729998 -0.03085677
69 -1.48381369 0.62537857 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.77624576 -0.03823323 -0.07041642
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50679096
2 -0.49321359
3 0.22705132
4 0.26215642
5 0.43237904
6 0.47106703
7 0.47106703
8 0.48565912
9 0.48565912
10 0.56599417
11 1.12528080
12 1.13087513
13 1.75597872
14 1.81413863
15 1.81413863
16 1.83725077
17 1.83725077
18 1.93470078
19 2.06797597
20 2.06797597
21 2.06825453
22 2.06825453
23 2.06828133
24 2.06828133
25 2.06865145
26 2.06865145
27 2.07020608
28 2.09053776
29 3.03976242
30 3.07641165
31 4.37177966
32 4.41966863
33 4.41966863
34 4.44267533
35 4.44267533
36 4.55078484
37 6.05521890
38 6.05521890
39 6.05522209
40 6.05522209
41 6.05523104
42 6.05523104
43 6.05523144
44 6.05523144
45 6.05524728
46 6.05524728
47 6.05524744
48 6.05524744
49 6.05530991
50 6.05547913
51 8.12100515
52 8.12100515
53 8.12116361
54 8.12116361
55 8.12117645
56 8.12117645
57 8.12132130
58 8.12132130
59 8.12153089
60 8.12613740
61 9.62841441
62 9.65203439
63 9.67420265
64 9.69493362
65 9.69493362
66 9.70625931
67 9.70625931
68 9.75866290
69 22.25808119
70 22.61046511
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03060065
2 0.06635567
3 0.35219764
4 0.36120431
5 0.49641449
6 0.53706414
7 0.53706414
8 0.55240513
9 0.55240513
10 0.63579983
11 1.21897258
12 1.22688023
13 1.82732711
14 1.88343609
15 1.88343609
16 1.90589307
17 1.90589307
18 1.99864475
19 2.11284437
20 2.11284437
21 2.11308305
22 2.11308305
23 2.11310706
24 2.11310706
25 2.11344223
26 2.11344223
27 2.11525443
28 2.13684923
29 3.11598989
30 3.15176077
31 4.42109226
32 4.46811403
33 4.46811403
34 4.49073383
35 4.49073383
36 4.59712825
37 6.08695676
38 6.08695676
39 6.08695697
40 6.08695697
41 6.08696803
42 6.08696803
43 6.08696820
44 6.08696820
45 6.08698596
46 6.08698596
47 6.08698613
48 6.08698613
49 6.08704905
50 6.08720915
51 8.16520758
52 8.16520758
53 8.16536087
54 8.16536087
55 8.16537303
56 8.16537303
57 8.16551289
58 8.16551289
59 8.16574169
60 8.17028469
61 9.68906843
62 9.71380141
63 9.71908811
64 9.73809468
65 9.73809468
66 9.74929468
67 9.74929468
68 9.80119384
69 22.27008597
70 22.62254828
Total CPU time for UHF = 1.192 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.134 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 | 0.738743 | 20.102234 |
| 2 | 0.746473 | 20.312570 |
| 3 | 0.790350 | 21.506517 |
| 4 | 0.797802 | 21.709288 |
| 5 | 0.948107 | 25.799311 |
| 6 | 0.966016 | 26.286625 |
| 7 | 0.975225 | 26.537234 |
| 8 | 0.975225 | 26.537234 |
| 9 | 0.978398 | 26.623552 |
| 10 | 0.978398 | 26.623552 |
| 11 | 1.042004 | 28.354363 |
| 12 | 1.042004 | 28.354363 |
| 13 | 1.045093 | 28.438425 |
| 14 | 1.045093 | 28.438425 |
| 15 | 1.102256 | 29.993912 |
| 16 | 1.108564 | 30.165558 |
| 17 | 1.627094 | 44.275475 |
| 18 | 1.628152 | 44.304278 |
| 19 | 1.705133 | 46.399043 |
| 20 | 1.706100 | 46.425349 |
-------------------------------------------------------------
*** 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| -13.790484 0.832686| 0.022491 -0.706261| 0.964589 0.983728| -13.768789 0.137917|
| 2| -13.421025 1.805630| 0.009489 -0.827522| 0.964317 0.980724| -13.411875 0.994059|
| 3| 6.178381 9.583786| -0.165768 -1.064674| 0.993618 0.967429| 6.013671 8.553790|
| 4| 7.133640 9.828870| -0.135042 -0.910490| 0.994951 0.971654| 6.999279 8.944189|
| 5| 11.765633 13.508126| -0.258492 -0.532889| 0.991433 0.979728| 11.509356 12.986040|
| 6| 12.818387 14.614260| -0.281802 -0.561283| 0.990859 0.979100| 12.539161 14.064707|
| 7| 12.818387 14.614260| -0.281802 -0.561283| 0.990859 0.979100| 12.539161 14.064707|
| 8| 13.215458 15.031709| -0.293181 -0.580210| 0.990486 0.978102| 12.925066 14.464205|
| 9| 13.215458 15.031709| -0.293181 -0.580210| 0.990486 0.978102| 12.925066 14.464205|
| 10| 15.401486 17.300995| -0.359697 -0.706934| 0.988030 0.966515| 15.046095 16.617733|
| 11| 30.620450 33.169933| -0.530258 -0.326435| 0.810339 0.581907| 30.190762 32.979978|
| 12| 30.772680 33.385111| -0.582610 -0.559314| 0.808883 0.486532| 30.301417 33.112988|
| 13| 47.782615 49.724103| -0.687701 -0.821777| 0.931551 0.911222| 47.141986 48.975282|
| 14| 49.365227 51.250907| -0.826651 -1.014352| 0.949075 0.933163| 48.580672 50.304351|
| 15| 49.365227 51.250907| -0.826651 -1.014352| 0.949075 0.933163| 48.580672 50.304351|
| 16| 49.994140 51.861992| -0.865348 -1.064844| 0.946729 0.931111| 49.174890 50.870505|
| 17| 49.994140 51.861992| -0.865348 -1.064844| 0.946729 0.931111| 49.174890 50.870505|
| 18| 52.645890 54.385894| -0.946583 -1.182427| 0.766199 0.836736| 51.920619 53.396514|
| 19| 56.272492 57.493424| -0.551580 -0.647462| 0.949804 0.947190| 55.748600 56.880154|
| 20| 56.272492 57.493424| -0.551580 -0.647462| 0.949804 0.947190| 55.748600 56.880154|
| 21| 56.280073 57.499918| -0.560060 -0.660114| 0.955696 0.950932| 55.744825 56.872194|
| 22| 56.280073 57.499918| -0.560060 -0.660114| 0.955696 0.950932| 55.744825 56.872194|
| 23| 56.280802 57.500572| -0.558639 -0.658568| 0.955600 0.950824| 55.746966 56.874390|
| 24| 56.280802 57.500572| -0.558639 -0.658568| 0.955600 0.950824| 55.746966 56.874390|
| 25| 56.290873 57.509692| -0.539316 -0.635780| 0.951363 0.947135| 55.777788 56.907523|
| 26| 56.290873 57.509692| -0.539316 -0.635780| 0.951363 0.947135| 55.777788 56.907523|
| 27| 56.333177 57.559005| -0.579984 -0.666641| 0.846867 0.921519| 55.842007 56.944683|
| 28| 56.886430 58.146629| -0.702803 -0.809870| 0.697116 0.896589| 56.396495 57.420509|
| 29| 82.716149 84.790404| -1.445988 1.709794| 0.090426 0.144670| 82.585394 85.037760|
| 30| 83.713425 85.763779| 0.693125 0.358294| 0.536490 0.612264| 84.085280 85.983149|
| 31| 118.962184 120.304048| -0.531783 -0.535874| 0.803115 0.807218| 118.535101 119.871481|
| 32| 120.265309 121.583576| -0.681208 -0.732018| 0.783693 0.885893| 119.731452 120.935085|
| 33| 120.265309 121.583576| -0.681208 -0.732018| 0.783693 0.885893| 119.731452 120.935085|
| 34| 120.891353 122.199092| -0.690626 -0.800703| 0.790189 0.769555| 120.345628 121.582907|
| 35| 120.891353 122.199092| -0.690626 -0.800703| 0.790189 0.769555| 120.345628 121.582907|
| 36| 123.833163 125.094232| -0.818494 -0.878275| 0.830265 0.889139| 123.153596 124.313323|
| 37| 164.770899 165.634530| -0.762323 -0.800723| 0.959753 0.957734| 164.039257 164.867651|
| 38| 164.770899 165.634530| -0.762323 -0.800723| 0.959753 0.957734| 164.039257 164.867651|
| 39| 164.770986 165.634536| -0.762394 -0.800752| 0.959787 0.957748| 164.039250 164.867617|
| 40| 164.770986 165.634536| -0.762394 -0.800752| 0.959787 0.957748| 164.039250 164.867617|
| 41| 164.771229 165.634837| -0.763110 -0.801544| 0.960012 0.957886| 164.038635 164.867048|
| 42| 164.771229 165.634837| -0.763110 -0.801544| 0.960012 0.957886| 164.038635 164.867048|
| 43| 164.771240 165.634841| -0.763119 -0.801544| 0.960012 0.957886| 164.038637 164.867053|
| 44| 164.771240 165.634841| -0.763119 -0.801544| 0.960012 0.957886| 164.038637 164.867053|
| 45| 164.771671 165.635325| -0.763606 -0.802081| 0.960072 0.957949| 164.038554 164.866971|
| 46| 164.771671 165.635325| -0.763606 -0.802081| 0.960072 0.957949| 164.038554 164.866971|
| 47| 164.771676 165.635329| -0.763606 -0.802081| 0.960072 0.957949| 164.038558 164.866976|
| 48| 164.771676 165.635329| -0.763606 -0.802081| 0.960072 0.957949| 164.038558 164.866976|
| 49| 164.773375 165.637041| -0.761703 -0.800241| 0.959806 0.957625| 164.042289 164.870711|
| 50| 164.777980 165.641398| -0.762580 -0.800827| 0.959009 0.957336| 164.046659 164.874737|
| 51| 220.983806 222.186615| -2.226224 -2.321646| 0.863454 0.856091| 219.061564 220.199075|
| 52| 220.983806 222.186615| -2.226224 -2.321646| 0.863454 0.856091| 219.061564 220.199075|
| 53| 220.988118 222.190787| -2.236245 -2.331559| 0.865281 0.858376| 219.053138 220.189432|
| 54| 220.988118 222.190787| -2.236245 -2.331559| 0.865281 0.858376| 219.053138 220.189432|
| 55| 220.988467 222.191118| -2.236247 -2.331559| 0.865274 0.858369| 219.053501 220.189779|
| 56| 220.988467 222.191118| -2.236247 -2.331559| 0.865274 0.858369| 219.053501 220.189779|
| 57| 220.992409 222.194923| -2.227370 -2.322917| 0.863502 0.856247| 219.069070 220.205934|
| 58| 220.992409 222.194923| -2.227370 -2.322917| 0.863502 0.856247| 219.069070 220.205934|
| 59| 220.998112 222.201149| -2.219934 -2.321591| 0.850797 0.849363| 219.109400 220.229277|
| 60| 221.123462 222.324771| -2.238284 -2.335022| 0.859621 0.853072| 219.199384 220.332828|
| 61| 262.002501 263.652981| -2.954839 -2.568222| 0.432741 0.575706| 260.723822 262.174441|
| 62| 262.645234 264.326000| -2.742006 -2.910166| 0.822785 0.855683| 260.389152 261.835821|
| 63| 263.248463 264.469858| -1.683426 -1.842382| 0.928338 0.916114| 261.685675 262.782026|
| 64| 263.812581 264.987053| -1.693355 -1.760987| 0.929862 0.926724| 262.237995 263.355105|
| 65| 263.812581 264.987053| -1.693355 -1.760987| 0.929862 0.926724| 262.237995 263.355105|
| 66| 264.120769 265.291821| -1.714845 -1.783145| 0.928760 0.925442| 262.528089 263.641624|
| 67| 264.120769 265.291821| -1.714845 -1.783145| 0.928760 0.925442| 262.528089 263.641624|
| 68| 265.546743 266.704069| -1.792877 -1.866509| 0.914566 0.915758| 263.907038 264.994800|
| 69| 605.673239 605.999906| -0.849289 -0.852376| 0.972457 0.972243| 604.847342 605.171189|
| 70| 615.262094 615.590894| -1.287205 -1.294797| 0.933269 0.932305| 614.060787 614.383748|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.137917 eV
UG0W0 HOMO-LUMO gap : 0.137917 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028029 au
RPA@UG0W0 correlation energy: -0.028316 au
GM@UG0W0 total energy : -1.053902 au
GM@UG0W0 correlation energy: -0.054189 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023510 | 0.639752 |
| 2 | 0.023980 | 0.652527 |
| 3 | 0.358050 | 9.743043 |
| 4 | 0.358173 | 9.746383 |
| 5 | 0.458354 | 12.472459 |
| 6 | 0.459260 | 12.497113 |
| 7 | 0.578400 | 15.739062 |
| 8 | 0.582638 | 15.854384 |
| 9 | 0.597980 | 16.271852 |
| 10 | 0.597980 | 16.271852 |
| 11 | 0.598614 | 16.289119 |
| 12 | 0.598614 | 16.289119 |
| 13 | 0.701364 | 19.085085 |
| 14 | 0.701514 | 19.089166 |
| 15 | 0.872274 | 23.735792 |
| 16 | 0.872274 | 23.735792 |
| 17 | 0.873026 | 23.756242 |
| 18 | 0.873026 | 23.756242 |
| 19 | 0.883507 | 24.041452 |
| 20 | 0.889370 | 24.200978 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.639752 eV f = 0.0000 <S**2> = 0.0032
-------------------------------------------------------------
1A -> 2B = -0.619253
1A -> 4B = 0.261089
2A -> 1B = -0.669087
2A -> 3B = 0.303721
-------------------------------------------------------------
Excitation n. 2: 0.652527 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.640994
1A -> 3B = 0.294558
2A -> 2B = -0.648838
2A -> 4B = 0.269704
-------------------------------------------------------------
Excitation n. 3: 9.743043 eV f = 0.0000 <S**2> = 0.2634
-------------------------------------------------------------
1A -> 1B = 0.748604
1A -> 3B = 0.138509
2A -> 2B = -0.630466
2A -> 4B = 0.106847
-------------------------------------------------------------
Excitation n. 4: 9.746383 eV f = 0.0000 <S**2> = 0.2811
-------------------------------------------------------------
1A -> 2B = 0.639030
1A -> 4B = -0.135643
2A -> 1B = -0.728645
2A -> 3B = -0.179492
-------------------------------------------------------------
Excitation n. 5: 12.472459 eV f = 0.0000 <S**2> = 0.9665
-------------------------------------------------------------
1A -> 1B = 0.152888
1A -> 3B = 0.630282
1A -> 5B = -0.122757
2A -> 2B = 0.413016
2A -> 4B = 0.612736
-------------------------------------------------------------
Excitation n. 6: 12.497113 eV f = 0.0000 <S**2> = 0.9350
-------------------------------------------------------------
1A -> 2B = -0.445409
1A -> 4B = -0.557869
2A -> 1B = -0.129186
2A -> 3B = -0.664205
2A -> 5B = 0.120405
-------------------------------------------------------------
Excitation n. 7: 15.739062 eV f = 0.0000 <S**2> = 0.9100
-------------------------------------------------------------
1A -> 4B = -0.402166
1A -> 10B = -0.440672
2A -> 3B = 0.401561
2A -> 5B = 0.685175
-------------------------------------------------------------
Excitation n. 8: 15.854384 eV f = 0.0000 <S**2> = 0.8992
-------------------------------------------------------------
1A -> 3B = 0.443893
1A -> 5B = 0.649845
2A -> 4B = -0.390289
2A -> 10B = -0.461742
-------------------------------------------------------------
Excitation n. 9: 16.271852 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.668982
2A -> 6B = 0.356633
2A -> 7B = 0.647901
-------------------------------------------------------------
Excitation n. 10: 16.271852 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.668982
2A -> 6B = -0.647901
2A -> 7B = 0.356633
-------------------------------------------------------------
Excitation n. 11: 16.289119 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.376126
1A -> 7B = -0.595336
2A -> 8B = -0.705386
-------------------------------------------------------------
Excitation n. 12: 16.289119 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.595336
1A -> 7B = 0.376126
2A -> 9B = -0.705386
-------------------------------------------------------------
Excitation n. 13: 19.085085 eV f = 0.0000 <S**2> = 0.8911
-------------------------------------------------------------
1A -> 3B = -0.526311
1A -> 5B = 0.510936
2A -> 4B = 0.612359
2A -> 10B = -0.286552
-------------------------------------------------------------
Excitation n. 14: 19.089166 eV f = 0.0000 <S**2> = 0.8895
-------------------------------------------------------------
1A -> 4B = -0.654122
1A -> 10B = 0.248804
2A -> 3B = 0.499760
2A -> 5B = -0.505479
-------------------------------------------------------------
Excitation n. 15: 23.735792 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.707841
2A -> 8B = 0.368606
2A -> 9B = 0.602053
-------------------------------------------------------------
Excitation n. 16: 23.735792 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.707841
2A -> 8B = 0.602053
2A -> 9B = -0.368606
-------------------------------------------------------------
Excitation n. 17: 23.756242 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.600562
1A -> 9B = -0.434442
2A -> 6B = 0.610618
2A -> 7B = 0.278606
-------------------------------------------------------------
Excitation n. 18: 23.756242 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.434442
1A -> 9B = 0.600562
2A -> 6B = -0.278606
2A -> 7B = 0.610618
-------------------------------------------------------------
Excitation n. 19: 24.041452 eV f = 0.0000 <S**2> = 0.9954
-------------------------------------------------------------
1A -> 3B = -0.105095
1A -> 5B = -0.537412
2A -> 10B = -0.832923
-------------------------------------------------------------
Excitation n. 20: 24.200978 eV f = 0.0000 <S**2> = 0.9947
-------------------------------------------------------------
1A -> 10B = 0.855876
2A -> 3B = 0.108391
2A -> 5B = 0.499276
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 = -0.9997134346
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.531 seconds
Total CPU time for QuAcK = 17.753 seconds
Reference in New Issue Copy Permalink