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sfBSE/output/H2/BSE/h2_bse_25.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.635003 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.2125344133
------------------
Nuclear repulsion energy = 0.3112807122
------------------
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 = 1.172 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9416685198 | -0.5202263872 | 1.000000 |
| 2 | -0.9741350611 | -0.4752655828 | 0.024051 |
| 3 | -0.9794421019 | -0.4722750540 | 0.023347 |
| 4 | -0.9848543943 | -0.4824008821 | 0.026682 |
| 5 | -0.9914347255 | -0.4989940004 | 0.028150 |
| 6 | -0.9981828944 | -0.5189719321 | 0.026777 |
| 7 | -1.0037975409 | -0.5391109825 | 0.022832 |
| 8 | -1.0076027001 | -0.5566406764 | 0.017652 |
| 9 | -1.0097669661 | -0.5702386290 | 0.012643 |
| 10 | -1.0108435513 | -0.5799552296 | 0.008579 |
| 11 | -1.0113307774 | -0.5865299862 | 0.005617 |
| 12 | -1.0115377675 | -0.5908266856 | 0.003595 |
| 13 | -1.0116221764 | -0.5935740538 | 0.002268 |
| 14 | -1.0116557143 | -0.5953070509 | 0.001419 |
| 15 | -1.0116688241 | -0.5963910043 | 0.000883 |
| 16 | -1.0116738968 | -0.5970654467 | 0.000547 |
| 17 | -1.0116758472 | -0.5974837248 | 0.000339 |
| 18 | -1.0116765942 | -0.5977426108 | 0.000209 |
| 19 | -1.0116768796 | -0.5979026434 | 0.000129 |
| 20 | -1.0116769885 | -0.5980014925 | 0.000080 |
| 21 | -1.0116770300 | -0.5980625205 | 0.000049 |
| 22 | -1.0116770458 | -0.5981001871 | 0.000030 |
| 23 | -1.0116770518 | -0.5981234308 | 0.000019 |
| 24 | -1.0116770541 | -0.5981377726 | 0.000012 |
| 25 | -1.0116770550 | -0.5981466212 | 0.000007 |
| 26 | -1.0116770553 | -0.5981520803 | 0.000004 |
| 27 | -1.0116770554 | -0.5981554483 | 0.000003 |
| 28 | -1.0116770555 | -0.5981575261 | 0.000002 |
| 29 | -1.0116770555 | -0.5981588079 | 0.000001 |
| 30 | -1.0116770555 | -0.5981595986 | 0.000001 |
| 31 | -1.0116770555 | -0.5981600865 | 0.000000 |
| 32 | -1.0116770555 | -0.5981603874 | 0.000000 |
| 33 | -1.0116770555 | -0.5981605731 | 0.000000 |
| 34 | -1.0116770555 | -0.5981606876 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6528060686 au
One-electron a energy: -0.8264030343 au
One-electron b energy: -0.8264030343 au
Kinetic energy: 0.9441710194 au
Kinetic a energy: 0.4720855097 au
Kinetic b energy: 0.4720855097 au
Potential energy: -2.5969770880 au
Potential a energy: -1.2984885440 au
Potential b energy: -1.2984885440 au
-------------------------------------------------
Two-electron energy: 0.3298483009 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.3298483009 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9280089886 au
Hartree aa energy: 0.2990803438 au
Hartree ab energy: 0.3298483009 au
Hartree bb energy: 0.2990803438 au
Exchange energy: -0.5981606876 au
Exchange a energy: -0.2990803438 au
Exchange b energy: -0.2990803438 au
-------------------------------------------------
Electronic energy: -1.3229577677 au
Nuclear repulsion: 0.3112807122 au
UHF energy: -1.0116770555 au
-------------------------------------------------
UHF HOMO a energy: -13.511942 eV
UHF LUMO a energy: 1.736046 eV
UHF HOMOa-LUMOa gap: 15.247988 eV
-------------------------------------------------
UHF HOMO b energy: -13.511942 eV
UHF LUMO b energy: 1.736046 eV
UHF HOMOb-LUMOb gap : 15.247988 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.015973
<S**2> (exact) : 0.000000
<S**2> : 0.766036
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.16622984 -0.73954488 -0.06280516 0.07800807 0.00000000
2 0.01346902 -0.02715756 -0.07799482 -0.35621589 0.00000000
3 0.03966621 0.76300565 0.73001531 2.82601982 0.00000000
4 0.02656260 -1.07365477 0.03447533 -2.29798584 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.11455995
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40297301
7 -0.00178888 -0.01857178 0.10203139 -0.02870068 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.41536059
9 0.00000000 0.00000000 0.00000000 0.00000000 1.46106130
10 -0.00019269 0.07132934 -0.37398664 0.10514922 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.21216471
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.74630491
13 -0.01206147 -0.02832336 0.16907037 -0.05131212 0.00000000
14 -0.00052394 -0.00822849 -0.00784036 -0.02223542 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00037523
17 -0.00052394 -0.00822849 -0.00784036 -0.02223542 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131990
19 -0.00066630 -0.00835268 -0.00513792 -0.02334802 0.00000000
20 -0.00052289 -0.07700088 -0.07674272 -0.30075911 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224196
23 -0.00052289 -0.07700088 -0.07674272 -0.30075911 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00788627
25 -0.00326555 -0.07648308 -0.10204765 -0.30285356 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.16784797
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26404274
28 -0.00034974 -0.01304272 0.06588119 -0.02152940 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.07506389
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.07387121
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.59041753
33 -0.00034974 -0.01304272 0.06588119 -0.02152940 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.25984739
35 -0.00168457 -0.02800540 0.14651562 -0.04193804 0.00000000
36 -0.97512689 0.27203192 -0.09374037 -0.12417328 0.00000000
37 0.00798204 0.01316225 -0.24947866 0.08518435 0.00000000
38 0.00864546 -0.07676250 2.51157783 -0.79496328 0.00000000
39 -0.00005654 0.47422150 -2.12766799 1.24424821 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.15061131
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.52978631
42 0.00089850 -0.01128029 -0.02567261 -0.15098850 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.54229510
44 0.00000000 0.00000000 0.00000000 0.00000000 1.90756273
45 -0.00207210 0.05524014 0.08851835 0.54335731 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.30287787
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.06539508
48 0.00706842 0.01729141 -0.05901738 -0.29110053 0.00000000
49 -0.00078836 0.00060995 -0.02225308 0.00462471 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041397
52 -0.00078836 0.00060995 -0.02225308 0.00462471 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00145616
54 -0.00070130 0.00133643 -0.02175576 0.00790109 0.00000000
55 -0.00044379 0.01179917 -0.26151439 0.08064924 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00225259
58 -0.00044379 0.01179917 -0.26151439 0.08064924 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00792364
60 -0.00211825 0.00292861 -0.27360847 0.05724950 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21958986
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.34543825
63 0.00040316 -0.00884028 -0.01398520 -0.09817707 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09820357
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09730962
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.77242340
68 0.00040316 -0.00884028 -0.01398520 -0.09817707 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.34229371
70 0.00132107 -0.01818889 -0.03519503 -0.21605943 0.00000000
6 7 8 9 10
1 0.00000000 -0.00018613 0.00000000 0.00000000 -0.36117601
2 0.00000000 0.12725271 0.00000000 0.00000000 0.09584661
3 0.00000000 -1.05763100 0.00000000 0.00000000 -0.18087158
4 0.00000000 0.39276644 0.00000000 0.00000000 -0.91547417
5 0.40297301 0.00000000 0.62258747 -0.24949250 0.00000000
6 0.11455995 0.00000000 -0.24949250 -0.62258747 0.00000000
7 0.00000000 0.45345309 0.00000000 0.00000000 -0.80442212
8 -1.46106130 0.00000000 -2.27193863 0.91044501 0.00000000
9 -0.41536059 0.00000000 0.91044501 2.27193863 0.00000000
10 0.00000000 -1.65230919 0.00000000 0.00000000 2.96605158
11 0.74630491 0.00000000 1.29476749 -0.51885847 0.00000000
12 0.21216471 0.00000000 -0.51885847 -1.29476749 0.00000000
13 0.00000000 0.86527985 0.00000000 0.00000000 -2.21777294
14 0.00000000 0.00556074 0.00000000 0.00000000 -0.00829737
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00131990 0.00000000 0.00088218 -0.00035352 0.00000000
17 0.00000000 0.00556074 0.00000000 0.00000000 -0.00829737
18 0.00037523 0.00000000 -0.00035352 -0.00088218 0.00000000
19 0.00000000 0.00809874 0.00000000 0.00000000 -0.00333997
20 0.00000000 0.11478473 0.00000000 0.00000000 0.01297645
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00788627 0.00000000 -0.00425547 0.00170532 0.00000000
23 0.00000000 0.11478473 0.00000000 0.00000000 0.01297645
24 -0.00224196 0.00000000 0.00170532 0.00425547 0.00000000
25 0.00000000 0.06981320 0.00000000 0.00000000 -0.04264906
26 0.59041753 0.00000000 0.90365507 -0.36212609 0.00000000
27 0.07506389 0.00000000 -0.16194771 -0.40412684 0.00000000
28 0.00000000 0.29047658 0.00000000 0.00000000 -0.51471189
29 0.26404274 0.00000000 0.40412684 -0.16194771 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.25984739 0.00000000 0.40785627 -0.16344223 0.00000000
32 0.16784797 0.00000000 -0.36212609 -0.90365507 0.00000000
33 0.00000000 0.29047658 0.00000000 0.00000000 -0.51471189
34 0.07387121 0.00000000 -0.16344223 -0.40785627 0.00000000
35 0.00000000 0.65955113 0.00000000 0.00000000 -1.15871396
36 0.00000000 0.07715675 0.00000000 0.00000000 0.55802288
37 0.00000000 0.07011647 0.00000000 0.00000000 0.01150768
38 0.00000000 -0.74291431 0.00000000 0.00000000 -0.31623788
39 0.00000000 0.31594172 0.00000000 0.00000000 0.97170106
40 0.52978631 0.00000000 -0.44743335 0.17930214 0.00000000
41 0.15061131 0.00000000 0.17930214 0.44743335 0.00000000
42 0.00000000 -0.49238193 0.00000000 0.00000000 -0.70425349
43 -1.90756273 0.00000000 1.62295498 -0.65037464 0.00000000
44 -0.54229510 0.00000000 -0.65037464 -1.62295498 0.00000000
45 0.00000000 1.78086555 0.00000000 0.00000000 2.58655809
46 1.06539508 0.00000000 -1.00347434 0.40212715 0.00000000
47 0.30287787 0.00000000 0.40212715 1.00347434 0.00000000
48 0.00000000 -1.04794387 0.00000000 0.00000000 -2.07318660
49 0.00000000 0.00446021 0.00000000 0.00000000 0.01249849
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00145616 0.00000000 0.00105390 -0.00042233 0.00000000
52 0.00000000 0.00446021 0.00000000 0.00000000 0.01249849
53 -0.00041397 0.00000000 -0.00042233 -0.00105390 0.00000000
54 0.00000000 0.00605592 0.00000000 0.00000000 0.00727043
55 0.00000000 0.08159634 0.00000000 0.00000000 0.05528766
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00792364 0.00000000 -0.00646432 0.00259048 0.00000000
58 0.00000000 0.08159634 0.00000000 0.00000000 0.05528766
59 0.00225259 0.00000000 0.00259048 0.00646432 0.00000000
60 0.00000000 0.04235717 0.00000000 0.00000000 0.11716648
61 0.77242340 0.00000000 -0.64618367 0.25894832 0.00000000
62 0.09820357 0.00000000 0.11580521 0.28898212 0.00000000
63 0.00000000 -0.31424988 0.00000000 0.00000000 -0.44994033
64 0.34543825 0.00000000 -0.28898212 0.11580521 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.34229371 0.00000000 -0.29372651 0.11770645 0.00000000
67 0.21958986 0.00000000 0.25894832 0.64618367 0.00000000
68 0.00000000 -0.31424988 0.00000000 0.00000000 -0.44994033
69 0.09730962 0.00000000 0.11770645 0.29372651 0.00000000
70 0.00000000 -0.71392312 0.00000000 0.00000000 -1.01298427
11 12 13 14 15
1 -0.82664809 2.78776192 0.16067865 0.00000000 0.00000000
2 -0.20030995 1.47880416 0.03352817 0.00000000 0.00000000
3 1.16082559 -7.15085312 -0.14053001 0.00000000 0.00000000
4 0.02466687 0.68723646 -0.07615778 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.04682741 -1.07090997
6 0.00000000 0.00000000 0.00000000 1.07090997 0.04682741
7 -0.07410548 -0.20136022 1.26961263 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.17564594 4.01689920
9 0.00000000 0.00000000 0.00000000 -4.01689920 -0.17564594
10 0.28587307 0.77344513 -4.83235947 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.03052506 -0.69808671
12 0.00000000 0.00000000 0.00000000 0.69808671 0.03052506
13 -0.55588587 -0.70633253 0.94575081 0.00000000 0.00000000
14 -0.02141150 0.05549153 -0.01452339 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00211500 -0.04836861
17 -0.02141150 0.05549153 -0.01452339 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.04836861 0.00211500
19 -0.00759432 0.06036105 0.01504214 0.00000000 0.00000000
20 -0.18313753 1.03741591 0.08210741 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.01495006 0.34189745
23 -0.18313753 1.03741591 0.08210741 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.34189745 -0.01495006
25 -0.32706745 1.01498838 -0.29532734 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.06970468 -1.59409696
27 0.00000000 0.00000000 0.00000000 0.71290183 0.03117288
28 -0.04429131 -0.12097138 0.82424056 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.03117288 -0.71290183
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.03008334 -0.68798474
32 0.00000000 0.00000000 0.00000000 1.59409696 0.06970468
33 -0.04429131 -0.12097138 0.82424056 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.68798474 0.03008334
35 -0.11868916 -0.29084249 1.86716517 0.00000000 0.00000000
36 -2.71296868 -0.65738912 0.13088072 0.00000000 0.00000000
37 -1.41067557 -0.54526304 0.00298573 0.00000000 0.00000000
38 6.87306795 2.46447417 -0.04134695 0.00000000 0.00000000
39 -0.63328527 -0.39618812 -0.01073602 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.07509471 -1.71736329
41 0.00000000 0.00000000 0.00000000 1.71736329 0.07509471
42 -0.18978349 -0.09441589 -1.40489778 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.28414946 6.49829853
44 0.00000000 0.00000000 0.00000000 -6.49829853 -0.28414946
45 0.71814694 0.37162559 5.37494824 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.05449440 -1.24624872
47 0.00000000 0.00000000 0.00000000 1.24624872 0.05449440
48 -0.51655311 -0.68854333 -1.15121837 0.00000000 0.00000000
49 -0.05575752 -0.00793277 -0.01414956 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00224308 0.05129755
52 -0.05575752 -0.00793277 -0.01414956 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.05129755 -0.00224308
54 -0.05389020 -0.02241830 0.01429344 0.00000000 0.00000000
55 -0.96489973 -0.33753098 0.06608696 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.01602421 -0.36646246
58 -0.96489973 -0.33753098 0.06608696 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.36646246 0.01602421
60 -1.01078034 -0.19703438 -0.30698043 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.11129796 -2.54530608
62 0.00000000 0.00000000 0.00000000 1.13829548 0.04977396
63 -0.11603190 -0.05339071 -0.91241046 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.04977396 -1.13829548
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.04895594 -1.11958789
67 0.00000000 0.00000000 0.00000000 2.54530608 0.11129796
68 -0.11603190 -0.05339071 -0.91241046 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.11958789 0.04895594
70 -0.26786159 -0.14687328 -2.06661396 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.02374485 -0.33199340 -0.67829924 1.89600309 0.00000000
6 -0.33199340 0.02374485 -1.89600309 -0.67829924 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.08964134 1.25333852 2.57118013 -7.18704249 0.00000000
9 1.25333852 -0.08964134 7.18704249 2.57118013 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.02866705 -0.40081419 -0.49586849 1.38606698 0.00000000
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28 1.74371588 -1.15529014 -1.79303311 0.06844999 0.38584333
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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 1.74371588 -1.15529014 -1.79303311 0.06844999 0.38584333
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 3.76499373 -2.93326027 -3.28029715 0.24737081 0.58405126
36 -1.75053462 5.56136457 -6.09654370 -55.40894541 55.05451942
37 0.44715745 -1.13012605 1.36409584 26.83511877 -26.54488919
38 1.12869814 -3.45891008 3.83285642 32.50728789 -32.84892024
39 0.24305293 -1.49143072 1.61770328 15.68003497 -15.28329994
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 -7.78728995 -7.43639673 2.07962908 0.39476107 -1.56443076
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.77918182 0.43663943 0.10414400 0.00458580 0.19507854
49 0.00502092 -0.18104497 0.17987036 -3.58989584 3.53713368
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00502092 -0.18104497 0.17987036 -3.58989584 3.53713368
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.10605451 -0.58479436 0.62308497 -3.55492999 3.48490664
55 -0.09894652 0.23773069 -0.21129496 -3.34732938 3.35152144
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.09894652 0.23773069 -0.21129496 -3.34732938 3.35152144
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.07059366 0.62309095 -1.06467681 -3.27676093 3.63437613
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.89934377 1.88049421 -0.60105430 -0.07657634 0.38442614
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 1.89934377 1.88049421 -0.60105430 -0.07657634 0.38442614
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.13667158 3.93855442 -0.57174456 -0.25969333 0.57904388
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.97512689 -0.27203192 -0.09374037 0.12417328 0.00000000
2 -0.00798204 -0.01316225 -0.24947866 -0.08518435 0.00000000
3 -0.00864546 0.07676250 2.51157783 0.79496328 0.00000000
4 0.00005654 -0.47422150 -2.12766799 -1.24424821 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45741525
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.30680383
7 0.00089850 -0.01128029 0.02567261 -0.15098850 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.64698156
9 0.00000000 0.00000000 0.00000000 0.00000000 1.10468605
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.61697949
13 0.00706842 0.01729141 0.05901738 -0.29110053 0.00000000
14 0.00078836 -0.00060995 -0.02225308 -0.00462471 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00125724
17 0.00078836 -0.00060995 -0.02225308 -0.00462471 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00084328
19 0.00070130 -0.00133643 -0.02175576 -0.00790109 0.00000000
20 0.00044379 -0.01179917 -0.26151439 -0.08064924 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00684124
23 0.00044379 -0.01179917 -0.26151439 -0.08064924 0.00000000
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25 0.00211825 -0.00292861 -0.27360847 -0.05724950 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.66690709
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.20004627
28 0.00040316 -0.00884028 0.01398520 -0.09817707 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.44731706
33 0.00040316 -0.00884028 0.01398520 -0.09817707 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00113960
52 0.00052394 0.00822849 -0.00784036 0.02223542 0.00000000
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55 0.00052289 0.07700088 -0.07674272 0.30075911 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00052289 0.07700088 -0.07674272 0.30075911 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00456701
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.50976399
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.15290943
63 -0.00034974 -0.01304272 -0.06588119 -0.02152940 0.00000000
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68 -0.00034974 -0.01304272 -0.06588119 -0.02152940 0.00000000
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70 -0.00168457 -0.02800540 -0.14651562 -0.04193804 0.00000000
6 7 8 9 10
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3 0.00000000 -0.74291431 0.00000000 0.00000000 0.31623788
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5 -0.30680383 0.00000000 -0.05759337 -0.47856961 0.00000000
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8 1.10468605 0.00000000 0.20890586 1.73589412 0.00000000
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26 -0.44731706 0.00000000 -0.08317640 -0.69115067 0.00000000
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34 0.29553494 0.00000000 -0.31416652 0.03780831 0.00000000
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36 0.00000000 -0.00018613 0.00000000 0.00000000 0.36117601
37 0.00000000 0.12725271 0.00000000 0.00000000 -0.09584661
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39 0.00000000 0.39276644 0.00000000 0.00000000 0.91547417
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43 0.84611322 0.00000000 -0.29244267 -2.43003961 0.00000000
44 -1.26147413 0.00000000 -2.43003961 0.29244267 0.00000000
45 0.00000000 1.65230919 0.00000000 0.00000000 2.96605158
46 -0.43219162 0.00000000 0.16666175 1.38486852 0.00000000
47 0.64435650 0.00000000 1.38486852 -0.16666175 0.00000000
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49 0.00000000 0.00556074 0.00000000 0.00000000 0.00829737
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51 0.00076437 0.00000000 -0.00011355 -0.00094357 0.00000000
52 0.00000000 0.00556074 0.00000000 0.00000000 0.00829737
53 -0.00113960 0.00000000 -0.00094357 0.00011355 0.00000000
54 0.00000000 0.00809874 0.00000000 0.00000000 0.00333997
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57 -0.00456701 0.00000000 0.00054776 0.00455160 0.00000000
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61 -0.34191589 0.00000000 0.11631798 0.96653915 0.00000000
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69 0.22435114 0.00000000 0.43623841 -0.05249903 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.73089254 -0.49003235 -0.25867380 0.00872002 0.19487920
49 -0.08679426 -0.02040481 0.29671942 -3.51502471 3.61137473
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.08679426 -0.02040481 0.29671942 -3.51502471 3.61137473
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.21278722 -0.07053073 0.88584351 -3.48111989 3.55842618
55 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.19266403 0.36388339 -1.24219582 -3.19980212 3.70195852
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333
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 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -3.76499373 -2.93326027 -3.28029715 -0.24737081 0.58405126
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49655470
2 0.06379853
3 0.24522642
4 0.34812167
5 0.43440696
6 0.43440696
7 0.56021922
8 0.63137360
9 0.63137360
10 0.90372657
11 1.15574238
12 1.24281751
13 1.63504091
14 1.79318344
15 1.79318344
16 1.90059680
17 1.90059680
18 1.93457134
19 1.93457134
20 2.01130485
21 2.01130485
22 2.17126072
23 2.17126072
24 2.17341457
25 2.37038115
26 2.55426674
27 2.55426674
28 3.04194808
29 3.11453673
30 3.38049171
31 4.39482892
32 4.39482892
33 4.53445418
34 4.53445418
35 4.62160605
36 4.75220982
37 5.83512151
38 5.83512151
39 5.89736218
40 5.98508206
41 5.98508206
42 6.05250886
43 6.05250886
44 6.08461516
45 6.08461516
46 6.15647137
47 6.15647137
48 6.48177977
49 6.48177977
50 7.21393962
51 8.09050329
52 8.09050329
53 8.09280282
54 8.09280282
55 8.19593633
56 8.19593633
57 8.46749378
58 8.49818305
59 8.49818305
60 9.21864996
61 9.63518003
62 9.70867799
63 9.70867799
64 9.75685203
65 9.75685203
66 9.78363418
67 9.97887770
68 10.01165299
69 22.73244386
70 23.23897559
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49655470
2 0.06379853
3 0.24522642
4 0.34812167
5 0.43440696
6 0.43440696
7 0.56021922
8 0.63137360
9 0.63137360
10 0.90372657
11 1.15574238
12 1.24281751
13 1.63504091
14 1.79318344
15 1.79318344
16 1.90059680
17 1.90059680
18 1.93457134
19 1.93457134
20 2.01130485
21 2.01130485
22 2.17126072
23 2.17126072
24 2.17341457
25 2.37038115
26 2.55426674
27 2.55426674
28 3.04194808
29 3.11453673
30 3.38049171
31 4.39482892
32 4.39482892
33 4.53445418
34 4.53445418
35 4.62160605
36 4.75220982
37 5.83512151
38 5.83512151
39 5.89736218
40 5.98508206
41 5.98508206
42 6.05250886
43 6.05250886
44 6.08461516
45 6.08461516
46 6.15647137
47 6.15647137
48 6.48177977
49 6.48177977
50 7.21393962
51 8.09050329
52 8.09050329
53 8.09280282
54 8.09280282
55 8.19593633
56 8.19593633
57 8.46749378
58 8.49818305
59 8.49818305
60 9.21864996
61 9.63518003
62 9.70867799
63 9.70867799
64 9.75685203
65 9.75685203
66 9.78363418
67 9.97887770
68 10.01165299
69 22.73244386
70 23.23897559
Total CPU time for UHF = 2.974 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.062 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 | 0.567513 | 15.442826 |
| 2 | 0.602092 | 16.383751 |
| 3 | 0.762172 | 20.739745 |
| 4 | 0.793852 | 21.601811 |
| 5 | 0.850177 | 23.134482 |
| 6 | 0.886692 | 24.128126 |
| 7 | 0.947193 | 25.774430 |
| 8 | 0.947193 | 25.774430 |
| 9 | 1.003375 | 27.303218 |
| 10 | 1.003375 | 27.303218 |
| 11 | 1.079006 | 29.361259 |
| 12 | 1.118296 | 30.430382 |
| 13 | 1.143150 | 31.106702 |
| 14 | 1.143150 | 31.106702 |
| 15 | 1.162226 | 31.625786 |
| 16 | 1.162226 | 31.625786 |
| 17 | 1.416273 | 38.538742 |
| 18 | 1.433966 | 39.020203 |
| 19 | 1.693908 | 46.093588 |
| 20 | 1.728098 | 47.023950 |
-------------------------------------------------------------
*** 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| -13.511942 -13.511942| 0.133936 0.133936| 0.949574 0.949574| -13.384760 -13.384760|
| 2| 1.736046 1.736046| -0.907370 -0.907370| 0.973273 0.973273| 0.852928 0.852928|
| 3| 6.672951 6.672951| -0.238847 -0.238847| 0.990584 0.990584| 6.436353 6.436353|
| 4| 9.472873 9.472873| -1.050704 -1.050704| 0.963366 0.963366| 8.460661 8.460661|
| 5| 11.820816 11.820816| -0.562012 -0.562012| 0.980843 0.980843| 11.269570 11.269570|
| 6| 11.820816 11.820816| -0.562012 -0.562012| 0.980843 0.980843| 11.269570 11.269570|
| 7| 15.244341 15.244341| -1.059535 -1.059535| 0.879713 0.879713| 14.312255 14.312255|
| 8| 17.180551 17.180551| -0.768110 -0.768110| 0.963131 0.963131| 16.440760 16.440760|
| 9| 17.180551 17.180551| -0.768110 -0.768110| 0.963131 0.963131| 16.440760 16.440760|
| 10| 24.591653 24.591653| -0.980410 -0.980410| 0.729843 0.729843| 23.876107 23.876107|
| 11| 31.449352 31.449352| -0.668347 -0.668347| 0.528215 0.528215| 31.096321 31.096321|
| 12| 33.818787 33.818787| 1.297275 1.297275| 0.098207 0.098207| 33.946189 33.946189|
| 13| 44.491729 44.491729| -1.277324 -1.277324| 0.593011 0.593011| 43.734262 43.734262|
| 14| 48.795007 48.795007| -1.082847 -1.082847| 0.853319 0.853319| 47.870993 47.870993|
| 15| 48.795007 48.795007| -1.082847 -1.082847| 0.853319 0.853319| 47.870993 47.870993|
| 16| 51.717873 51.717873| -0.806937 -0.806937| 0.437091 0.437091| 51.365168 51.365168|
| 17| 51.717873 51.717873| -0.806937 -0.806937| 0.437091 0.437091| 51.365168 51.365168|
| 18| 52.642367 52.642367| -1.033894 -1.033894| 0.777978 0.777978| 51.838020 51.838020|
| 19| 52.642367 52.642367| -1.033894 -1.033894| 0.777978 0.777978| 51.838020 51.838020|
| 20| 54.730393 54.730393| -0.653011 -0.653011| 0.922320 0.922320| 54.128108 54.128108|
| 21| 54.730393 54.730393| -0.653011 -0.653011| 0.922320 0.922320| 54.128108 54.128108|
| 22| 59.083014 59.083014| -1.033771 -1.033771| 0.923187 0.923187| 58.128650 58.128650|
| 23| 59.083014 59.083014| -1.033771 -1.033771| 0.923187 0.923187| 58.128650 58.128650|
| 24| 59.141623 59.141623| -2.638591 -2.638591| 0.541366 0.541366| 57.713178 57.713178|
| 25| 64.501357 64.501357| -0.915389 -0.915389| 0.505842 0.505842| 64.038314 64.038314|
| 26| 69.505138 69.505138| 0.970141 0.970141| 0.187965 0.187965| 69.687491 69.687491|
| 27| 69.505138 69.505138| 0.970141 0.970141| 0.187965 0.187965| 69.687491 69.687491|
| 28| 82.775623 82.775623| -2.339742 -2.339742| 0.095821 0.095821| 82.551426 82.551426|
| 29| 84.750861 84.750861| 2.344368 2.344368| 0.194667 0.194667| 85.207233 85.207233|
| 30| 91.987865 91.987865| -1.316932 -1.316932| 0.241335 0.241335| 91.670044 91.670044|
| 31| 119.589386 119.589386| -0.898000 -0.898000| 0.871935 0.871935| 118.806388 118.806388|
| 32| 119.589386 119.589386| -0.898000 -0.898000| 0.871935 0.871935| 118.806388 118.806388|
| 33| 123.388783 123.388783| -0.820068 -0.820068| 0.452388 0.452388| 123.017794 123.017794|
| 34| 123.388783 123.388783| -0.820068 -0.820068| 0.452388 0.452388| 123.017794 123.017794|
| 35| 125.760306 125.760306| -0.622936 -0.622936| 0.821609 0.821609| 125.248496 125.248496|
| 36| 129.314216 129.314216| -1.101706 -1.101706| 0.831574 0.831574| 128.398067 128.398067|
| 37| 158.781744 158.781744| -1.791573 -1.791573| 0.177056 0.177056| 158.464536 158.464536|
| 38| 158.781744 158.781744| -1.791573 -1.791573| 0.177056 0.177056| 158.464536 158.464536|
| 39| 160.475399 160.475399| -0.140044 -0.140044| 0.744350 0.744350| 160.371157 160.371157|
| 40| 162.862378 162.862378| -1.038698 -1.038698| 0.905759 0.905759| 161.921568 161.921568|
| 41| 162.862378 162.862378| -1.038698 -1.038698| 0.905759 0.905759| 161.921568 161.921568|
| 42| 164.697155 164.697155| -1.188933 -1.188933| 0.939988 0.939988| 163.579572 163.579572|
| 43| 164.697155 164.697155| -1.188933 -1.188933| 0.939988 0.939988| 163.579572 163.579572|
| 44| 165.570812 165.570812| -1.233806 -1.233806| 0.937233 0.937233| 164.414448 164.414448|
| 45| 165.570812 165.570812| -1.233806 -1.233806| 0.937233 0.937233| 164.414448 164.414448|
| 46| 167.526119 167.526119| -1.337654 -1.337654| 0.902439 0.902439| 166.318968 166.318968|
| 47| 167.526119 167.526119| -1.337654 -1.337654| 0.902439 0.902439| 166.318968 166.318968|
| 48| 176.378211 176.378211| 0.814900 0.814900| 0.276201 0.276201| 176.603287 176.603287|
| 49| 176.378211 176.378211| 0.814900 0.814900| 0.276201 0.276201| 176.603287 176.603287|
| 50| 196.301296 196.301296| -0.839945 -0.839945| 0.787073 0.787073| 195.640198 195.640198|
| 51| 220.153808 220.153808| -1.711392 -1.711392| 0.572231 0.572231| 219.174496 219.174496|
| 52| 220.153808 220.153808| -1.711392 -1.711392| 0.572231 0.572231| 219.174496 219.174496|
| 53| 220.216381 220.216381| -2.669945 -2.669945| 0.808191 0.808191| 218.058555 218.058555|
| 54| 220.216381 220.216381| -2.669945 -2.669945| 0.808191 0.808191| 218.058555 218.058555|
| 55| 223.022787 223.022787| -2.896627 -2.896627| 0.740664 0.740664| 220.877359 220.877359|
| 56| 223.022787 223.022787| -2.896627 -2.896627| 0.740664 0.740664| 220.877359 220.877359|
| 57| 230.412242 230.412242| -1.516769 -1.516769| 0.814763 0.814763| 229.176434 229.176434|
| 58| 231.247339 231.247339| -5.012860 -5.012860| 0.129311 0.129311| 230.599123 230.599123|
| 59| 231.247339 231.247339| -5.012860 -5.012860| 0.129311 0.129311| 230.599123 230.599123|
| 60| 250.852243 250.852243| -7.280495 -7.280495| 0.066806 0.066806| 250.365860 250.365860|
| 61| 262.186603 262.186603| -3.288811 -3.288811| 0.747744 0.747744| 259.727414 259.727414|
| 62| 264.186584 264.186584| -2.190201 -2.190201| 0.748016 0.748016| 262.548280 262.548280|
| 63| 264.186584 264.186584| -2.190201 -2.190201| 0.748016 0.748016| 262.548280 262.548280|
| 64| 265.497467 265.497467| -1.995756 -1.995756| 0.483119 0.483119| 264.533279 264.533279|
| 65| 265.497467 265.497467| -1.995756 -1.995756| 0.483119 0.483119| 264.533279 264.533279|
| 66| 266.226246 266.226246| -2.516459 -2.516459| 0.512050 0.512050| 264.937695 264.937695|
| 67| 271.539093 271.539093| -2.776002 -2.776002| 0.601138 0.601138| 269.870332 269.870332|
| 68| 272.430954 272.430954| -3.490616 -3.490616| 0.391228 0.391228| 271.065327 271.065327|
| 69| 618.581305 618.581305| -1.108359 -1.108359| 0.964858 0.964858| 617.511896 617.511896|
| 70| 632.364735 632.364735| -3.188870 -3.188870| 0.599034 0.599034| 630.454494 630.454494|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.384760 eV
UG0W0 LUMO energy: 0.852928 eV
UG0W0 HOMO-LUMO gap : 14.237688 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.046001 au
RPA@UG0W0 correlation energy: -0.034324 au
GM@UG0W0 total energy : -1.076038 au
GM@UG0W0 correlation energy: -0.064361 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.237246 | 6.455803 |
| 2 | 0.292001 | 7.945748 |
| 3 | 0.458707 | 12.482042 |
| 4 | 0.490046 | 13.334834 |
| 5 | 0.552750 | 15.041103 |
| 6 | 0.552750 | 15.041103 |
| 7 | 0.560743 | 15.258587 |
| 8 | 0.580374 | 15.792771 |
| 9 | 0.615781 | 16.756263 |
| 10 | 0.615781 | 16.756263 |
| 11 | 0.683893 | 18.609667 |
| 12 | 0.727718 | 19.802216 |
| 13 | 0.795852 | 21.656223 |
| 14 | 0.795852 | 21.656223 |
| 15 | 0.817184 | 22.236703 |
| 16 | 0.817184 | 22.236703 |
| 17 | 1.065336 | 28.989259 |
| 18 | 1.084951 | 29.523021 |
| 19 | 1.278508 | 34.789984 |
| 20 | 1.295376 | 35.248982 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 0.000000 -0.000000 0.000000 0.000000
2 0.000000 -0.000000 -1.338543 1.791698 0.348785
3 0.000000 0.000000 0.358808 0.128743 0.039370
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
8 -0.000000 -0.000000 0.199802 0.039921 0.015446
9 1.312551 0.238452 -0.000000 1.779650 0.730583
10 -0.238452 1.312551 0.000000 1.779650 0.730583
11 0.000000 -0.000000 0.678888 0.460889 0.210132
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 -0.213700 0.022797 -0.000000 0.046188 0.024506
14 -0.022797 -0.213700 -0.000000 0.046188 0.024506
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 0.000000 0.000000 0.000000
17 0.000000 -0.000000 0.000000 0.000000 0.000000
18 0.000000 -0.000000 0.177672 0.031567 0.022833
19 0.000000 0.000000 -0.063541 0.004038 0.003441
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.455803 eV f = 0.0000 <S**2> = 0.5077
-------------------------------------------------------------
1A -> 2A = -0.688952
1A -> 4A = 0.153872
1B -> 2B = -0.688952
1B -> 4B = 0.153872
-------------------------------------------------------------
Excitation n. 2: 7.945748 eV f = 0.3488 <S**2> = 0.1017
-------------------------------------------------------------
1A -> 2A = 0.693336
1A -> 3A = -0.101728
1B -> 2B = -0.693336
1B -> 3B = -0.101728
-------------------------------------------------------------
Excitation n. 3: 12.482042 eV f = 0.0394 <S**2> = 1.3594
-------------------------------------------------------------
1A -> 2A = 0.115673
1A -> 3A = 0.688244
1B -> 2B = -0.115673
1B -> 3B = 0.688244
-------------------------------------------------------------
Excitation n. 4: 13.334834 eV f = 0.0000 <S**2> = 0.9604
-------------------------------------------------------------
1A -> 3A = -0.689729
1A -> 4A = 0.140136
1B -> 3B = 0.689729
1B -> 4B = 0.140136
-------------------------------------------------------------
Excitation n. 5: 15.041103 eV f = 0.0000 <S**2> = 1.4146
-------------------------------------------------------------
1A -> 5A = -0.693144
1A -> 6A = -0.106355
1B -> 5B = -0.112818
1B -> 6B = 0.692121
-------------------------------------------------------------
Excitation n. 6: 15.041103 eV f = 0.0000 <S**2> = 1.4146
-------------------------------------------------------------
1A -> 5A = 0.106355
1A -> 6A = -0.693144
1B -> 5B = 0.692121
1B -> 6B = 0.112818
-------------------------------------------------------------
Excitation n. 7: 15.258587 eV f = 0.0000 <S**2> = 1.0033
-------------------------------------------------------------
1A -> 2A = -0.147113
1A -> 3A = -0.150582
1A -> 4A = -0.673282
1B -> 2B = -0.147113
1B -> 3B = 0.150582
1B -> 4B = -0.673282
-------------------------------------------------------------
Excitation n. 8: 15.792771 eV f = 0.0154 <S**2> = 0.5883
-------------------------------------------------------------
1A -> 4A = 0.693799
1B -> 4B = -0.693799
-------------------------------------------------------------
Excitation n. 9: 16.756263 eV f = 0.7306 <S**2> = 0.6169
-------------------------------------------------------------
1A -> 6A = -0.692289
1A -> 8A = 0.107133
1B -> 5B = -0.637622
1B -> 6B = -0.277967
1B -> 9B = -0.120883
-------------------------------------------------------------
Excitation n. 10: 16.756263 eV f = 0.7306 <S**2> = 0.6169
-------------------------------------------------------------
1A -> 5A = 0.692289
1A -> 9A = -0.107133
1B -> 5B = -0.277967
1B -> 6B = 0.637622
1B -> 8B = -0.120883
-------------------------------------------------------------
Excitation n. 11: 18.609667 eV f = 0.2101 <S**2> = 1.4173
-------------------------------------------------------------
1A -> 7A = 0.695613
1B -> 7B = 0.695613
-------------------------------------------------------------
Excitation n. 12: 19.802216 eV f = 0.0000 <S**2> = 0.5407
-------------------------------------------------------------
1A -> 7A = -0.701783
1B -> 7B = 0.701783
-------------------------------------------------------------
Excitation n. 13: 21.656223 eV f = 0.0245 <S**2> = 1.3819
-------------------------------------------------------------
1A -> 6A = -0.117569
1A -> 8A = -0.668896
1A -> 9A = 0.188629
1B -> 9B = 0.694921
-------------------------------------------------------------
Excitation n. 14: 21.656223 eV f = 0.0245 <S**2> = 1.3819
-------------------------------------------------------------
1A -> 5A = 0.117569
1A -> 8A = 0.188629
1A -> 9A = 0.668896
1B -> 8B = 0.694921
-------------------------------------------------------------
Excitation n. 15: 22.236703 eV f = 0.0000 <S**2> = 0.5861
-------------------------------------------------------------
1A -> 8A = 0.701327
1B -> 8B = -0.196010
1B -> 9B = 0.673553
-------------------------------------------------------------
Excitation n. 16: 22.236703 eV f = 0.0000 <S**2> = 0.5861
-------------------------------------------------------------
1A -> 9A = 0.701327
1B -> 8B = -0.673553
1B -> 9B = -0.196010
-------------------------------------------------------------
Excitation n. 17: 28.989259 eV f = 0.0000 <S**2> = 1.4475
-------------------------------------------------------------
1A -> 10A = 0.699259
1B -> 10B = 0.699259
-------------------------------------------------------------
Excitation n. 18: 29.523021 eV f = 0.0228 <S**2> = 0.5542
-------------------------------------------------------------
1A -> 10A = 0.700915
1B -> 10B = -0.700915
-------------------------------------------------------------
Excitation n. 19: 34.789984 eV f = 0.0034 <S**2> = 1.2131
-------------------------------------------------------------
1A -> 11A = -0.703770
1B -> 11B = 0.703770
-------------------------------------------------------------
Excitation n. 20: 35.248982 eV f = 0.0000 <S**2> = 0.9548
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1A -> 11A = 0.691401
1A -> 12A = 0.138516
1B -> 11B = 0.691401
1B -> 12B = 0.138516
Thomas-Reiche-Kuhn sum rule = 2.150186
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Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -1.0116770555
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Total CPU time for G0W0 = 0.541 seconds
Total CPU time for QuAcK = 20.752 seconds
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