sfBSE/output/H2/SF-BSE/h2_sf_bse_29.out

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2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.347626 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.5904796384
------------------
Nuclear repulsion energy = 0.2785143214
------------------
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 = 1.094 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9708246433 | -0.6604771918 | 1.000000 |
| 2 | -0.9845686404 | -0.6493348686 | 0.024073 |
| 3 | -0.9862198532 | -0.6447045625 | 0.008907 |
| 4 | -0.9864374465 | -0.6429407741 | 0.003365 |
| 5 | -0.9864688459 | -0.6422787784 | 0.001302 |
| 6 | -0.9864737838 | -0.6420304801 | 0.000516 |
| 7 | -0.9864746222 | -0.6419371566 | 0.000209 |
| 8 | -0.9864747738 | -0.6419019960 | 0.000087 |
| 9 | -0.9864748025 | -0.6418887190 | 0.000037 |
| 10 | -0.9864748082 | -0.6418836954 | 0.000016 |
| 11 | -0.9864748093 | -0.6418817914 | 0.000007 |
| 12 | -0.9864748095 | -0.6418810686 | 0.000003 |
| 13 | -0.9864748096 | -0.6418807938 | 0.000001 |
| 14 | -0.9864748096 | -0.6418806892 | 0.000001 |
| 15 | -0.9864748096 | -0.6418806494 | 0.000000 |
| 16 | -0.9864748096 | -0.6418806342 | 0.000000 |
| 17 | -0.9864748096 | -0.6418806284 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5258710247 au
One-electron a energy: -1.5258710247 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0535071323 au
Kinetic a energy: 1.0535071323 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.5793781570 au
Potential a energy: -2.5793781570 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2608818937 au
Two-electron aa energy: 0.2608818937 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9027625221 au
Hartree aa energy: 0.9027625221 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6418806284 au
Exchange a energy: -0.6418806284 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2649891310 au
Nuclear repulsion: 0.2785143214 au
UHF energy: -0.9864748096 au
-------------------------------------------------
UHF HOMO a energy: -11.885729 eV
UHF LUMO a energy: 6.411363 eV
UHF HOMOa-LUMOa gap: 18.297091 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.338547 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 -0.69365811 0.76063509 0.09548324 -0.02862582 0.00000000
2 0.00505813 -0.00143674 0.17123854 -0.19207957 0.00000000
3 0.01163765 0.00959681 -1.86284619 1.87277750 0.00000000
4 0.04966813 0.06384540 1.23217047 -2.03255076 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.48251757
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01922216
7 0.00284945 -0.00003405 -0.08063639 -0.05892339 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.73778193
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.06922841
10 -0.01437063 -0.00523939 0.28600420 0.22116015 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.96431999
12 0.00000000 0.00000000 0.00000000 0.00000000 0.03841583
13 -0.00315926 -0.00792804 -0.14704559 -0.09304119 0.00000000
14 -0.00056014 0.00051139 0.01788869 -0.01518150 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005281
17 -0.00056014 0.00051139 0.01788869 -0.01518150 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000210
19 -0.00044476 0.00041007 0.01404883 -0.01624694 0.00000000
20 0.00009726 0.00096642 0.19105766 -0.19424685 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00309895
23 0.00009726 0.00096642 0.19105766 -0.19424685 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00012345
25 -0.00245627 -0.00018096 0.21501174 -0.18936416 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.70453827
27 0.00000000 0.00000000 0.00000000 0.00000000 0.01255188
28 0.00236682 0.00047447 -0.05359436 -0.04074550 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.31507909
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.31226775
32 0.00000000 0.00000000 0.00000000 0.00000000 0.02806685
33 0.00236682 0.00047447 -0.05359436 -0.04074550 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01243988
35 0.00473597 0.00090605 -0.11261330 -0.08667991 0.00000000
36 -0.69365759 -0.76063540 0.09548299 0.02862594 0.00000000
37 0.00505815 0.00143674 0.17123813 0.19207996 0.00000000
38 0.01163775 -0.00959658 -1.86284215 -1.87278172 0.00000000
39 0.04966787 -0.06384566 1.23216602 2.03255350 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.48251759
41 0.00000000 0.00000000 0.00000000 0.00000000 0.01922216
42 -0.00284946 -0.00003411 0.08063650 -0.05892325 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.73778200
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.06922842
45 0.01437066 -0.00523916 -0.28600462 0.22115965 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.96432005
47 0.00000000 0.00000000 0.00000000 0.00000000 0.03841584
48 0.00315917 -0.00792825 0.14704575 -0.09304093 0.00000000
49 -0.00056015 -0.00051139 0.01788865 0.01518154 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00005281
52 -0.00056015 -0.00051139 0.01788865 0.01518154 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000210
54 -0.00044476 -0.00041007 0.01404880 0.01624697 0.00000000
55 0.00009726 -0.00096644 0.19105724 0.19424729 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00309895
58 0.00009726 -0.00096644 0.19105724 0.19424729 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012345
60 -0.00245627 0.00018094 0.21501134 0.18936465 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.70453830
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01255188
63 -0.00236682 0.00047443 0.05359443 -0.04074541 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31507911
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.31226777
67 0.00000000 0.00000000 0.00000000 0.00000000 0.02806685
68 -0.00236682 0.00047443 0.05359443 -0.04074541 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.01243988
70 -0.00473598 0.00090595 0.11261346 -0.08667972 0.00000000
6 7 8 9 10
1 0.00000000 -0.05121935 0.00000000 0.00000000 0.38587832
2 0.00000000 0.03829339 0.00000000 0.00000000 0.05714155
3 0.00000000 -0.50748433 0.00000000 0.00000000 -0.58754273
4 0.00000000 0.26178380 0.00000000 0.00000000 0.95663181
5 0.01922216 0.00000000 -0.42747847 0.32405752 0.00000000
6 0.48251757 0.00000000 -0.32405752 -0.42747847 0.00000000
7 0.00000000 0.43555521 0.00000000 0.00000000 0.69227176
8 -0.06922841 0.00000000 1.54574914 -1.17178212 0.00000000
9 -1.73778193 0.00000000 1.17178212 1.54574914 0.00000000
10 0.00000000 -1.55449629 0.00000000 0.00000000 -2.54076769
11 0.03841583 0.00000000 -0.93034746 0.70526614 0.00000000
12 0.96431999 0.00000000 -0.70526614 -0.93034746 0.00000000
13 0.00000000 0.89642654 0.00000000 0.00000000 1.83364118
14 0.00000000 0.00293948 0.00000000 0.00000000 0.00746846
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000210 0.00000000 -0.00112784 0.00085498 0.00000000
17 0.00000000 0.00293948 0.00000000 0.00000000 0.00746846
18 0.00005281 0.00000000 -0.00085498 -0.00112784 0.00000000
19 0.00000000 0.00975058 0.00000000 0.00000000 0.00332432
20 0.00000000 0.05914780 0.00000000 0.00000000 0.06543546
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00012345 0.00000000 0.00849073 -0.00643655 0.00000000
23 0.00000000 0.05914780 0.00000000 0.00000000 0.06543546
24 0.00309895 0.00000000 0.00643655 0.00849073 0.00000000
25 0.00000000 0.00671350 0.00000000 0.00000000 0.09453193
26 0.02806685 0.00000000 -0.61862762 0.46896146 0.00000000
27 0.31507909 0.00000000 -0.20972594 -0.27665868 0.00000000
28 0.00000000 0.28221792 0.00000000 0.00000000 0.44086935
29 0.01255188 0.00000000 -0.27665868 0.20972594 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.01243988 0.00000000 -0.27891550 0.21143677 0.00000000
32 0.70453827 0.00000000 -0.46896146 -0.61862762 0.00000000
33 0.00000000 0.28221792 0.00000000 0.00000000 0.44086935
34 0.31226775 0.00000000 -0.21143677 -0.27891550 0.00000000
35 0.00000000 0.62101427 0.00000000 0.00000000 1.00768016
36 0.00000000 -0.05121923 0.00000000 0.00000000 -0.38587814
37 0.00000000 0.03829335 0.00000000 0.00000000 -0.05714145
38 0.00000000 -0.50748407 0.00000000 0.00000000 0.58754213
39 0.00000000 0.26178366 0.00000000 0.00000000 -0.95663172
40 0.01922216 0.00000000 0.42747844 -0.32405750 0.00000000
41 0.48251759 0.00000000 0.32405750 0.42747844 0.00000000
42 0.00000000 -0.43555519 0.00000000 0.00000000 0.69227177
43 -0.06922842 0.00000000 -1.54574904 1.17178204 0.00000000
44 -1.73778200 0.00000000 -1.17178204 -1.54574904 0.00000000
45 0.00000000 1.55449623 0.00000000 0.00000000 -2.54076770
46 0.03841584 0.00000000 0.93034741 -0.70526610 0.00000000
47 0.96432005 0.00000000 0.70526610 0.93034741 0.00000000
48 0.00000000 -0.89642653 0.00000000 0.00000000 1.83364117
49 0.00000000 0.00293948 0.00000000 0.00000000 -0.00746845
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000210 0.00000000 -0.00112784 0.00085498 0.00000000
52 0.00000000 0.00293948 0.00000000 0.00000000 -0.00746845
53 -0.00005281 0.00000000 -0.00085498 -0.00112784 0.00000000
54 0.00000000 0.00975058 0.00000000 0.00000000 -0.00332432
55 0.00000000 0.05914777 0.00000000 0.00000000 -0.06543538
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00012345 0.00000000 0.00849073 -0.00643655 0.00000000
58 0.00000000 0.05914777 0.00000000 0.00000000 -0.06543538
59 -0.00309895 0.00000000 0.00643655 0.00849073 0.00000000
60 0.00000000 0.00671348 0.00000000 0.00000000 -0.09453184
61 0.02806685 0.00000000 0.61862758 -0.46896143 0.00000000
62 0.31507911 0.00000000 0.20972593 0.27665866 0.00000000
63 0.00000000 -0.28221791 0.00000000 0.00000000 0.44086936
64 0.01255188 0.00000000 0.27665866 -0.20972593 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.01243988 0.00000000 0.27891548 -0.21143675 0.00000000
67 0.70453830 0.00000000 0.46896143 0.61862758 0.00000000
68 0.00000000 -0.28221791 0.00000000 0.00000000 0.44086936
69 0.31226777 0.00000000 0.21143675 0.27891548 0.00000000
70 0.00000000 -0.62101424 0.00000000 0.00000000 1.00768017
11 12 13 14 15
1 2.08432813 -1.95168138 0.16923716 0.00000000 0.00000000
2 0.89761865 -1.11626292 0.06948328 0.00000000 0.00000000
3 -4.69302389 5.27560969 -0.59109289 0.00000000 0.00000000
4 0.36749896 -0.64637522 0.09479995 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.58297100 -0.13019430
6 0.00000000 0.00000000 0.00000000 -0.13019430 1.58297100
7 0.02538237 0.21940855 -1.37692625 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.99676276 0.49321454
9 0.00000000 0.00000000 0.00000000 0.49321454 -5.99676276
10 -0.11046381 -0.84449408 5.15004807 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.07645991 -0.08853538
12 0.00000000 0.00000000 0.00000000 -0.08853538 1.07645991
13 0.13215221 0.66469973 -1.00056299 0.00000000 0.00000000
14 0.04572475 -0.03878741 0.03068852 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00533259 -0.00043859
17 0.04572475 -0.03878741 0.03068852 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00043859 0.00533259
19 0.03462821 -0.04455327 -0.04567595 0.00000000 0.00000000
20 0.65892052 -0.74637960 -0.04364683 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.02890269 0.00237715
23 0.65892052 -0.74637960 -0.04364683 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00237715 -0.02890269
25 0.73066002 -0.71942459 0.57747765 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.34818909 -0.19313103
27 0.00000000 0.00000000 0.00000000 -0.08637082 1.05014209
28 0.01164983 0.13182275 -0.91451186 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.05014209 -0.08637082
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.03877637 -0.08543603
32 0.00000000 0.00000000 0.00000000 -0.19313103 2.34818909
33 0.01164983 0.13182275 -0.91451186 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.08543603 1.03877637
35 0.04704076 0.32652746 -1.98879791 0.00000000 0.00000000
36 2.08432749 1.95168220 0.16923720 0.00000000 0.00000000
37 0.89761823 1.11626324 0.06948328 0.00000000 0.00000000
38 -4.69302194 -5.27561141 -0.59109296 0.00000000 0.00000000
39 0.36749878 0.64637534 0.09479998 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.58297102 -0.13019430
41 0.00000000 0.00000000 0.00000000 -0.13019430 1.58297102
42 -0.02538253 0.21940851 1.37692619 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.99676286 0.49321454
44 0.00000000 0.00000000 0.00000000 0.49321454 -5.99676286
45 0.11046438 -0.84449390 -5.15004784 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.07645995 -0.08853538
47 0.00000000 0.00000000 0.00000000 -0.08853538 1.07645995
48 -0.13215265 0.66469965 1.00056293 0.00000000 0.00000000
49 0.04572474 0.03878742 0.03068852 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00533259 0.00043859
52 0.04572474 0.03878742 0.03068852 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00043859 -0.00533259
54 0.03462819 0.04455328 -0.04567594 0.00000000 0.00000000
55 0.65892023 0.74637984 -0.04364682 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.02890271 -0.00237716
58 0.65892023 0.74637984 -0.04364682 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00237716 0.02890271
60 0.73065975 0.71942485 0.57747769 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.34818912 -0.19313104
62 0.00000000 0.00000000 0.00000000 -0.08637083 1.05014210
63 -0.01164992 0.13182273 0.91451182 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.05014210 -0.08637083
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.03877639 -0.08543603
67 0.00000000 0.00000000 0.00000000 -0.19313104 2.34818912
68 -0.01164992 0.13182273 0.91451182 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.08543603 1.03877639
70 -0.04704099 0.32652739 1.98879781 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 -1.59230757 -0.13147560 -0.10285264 -0.02605313 0.00000000
6 -0.13147560 1.59230757 -0.02605313 0.10285264 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 6.06436770 0.50073012 0.36209068 0.09171953 0.00000000
9 0.50073012 -6.06436770 0.09171953 -0.36209068 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -1.25978295 -0.10401930 -0.13453230 -0.03407776 0.00000000
12 -0.10401930 1.25978295 -0.03407776 0.13453230 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.09147471
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010536
16 -0.01138141 -0.00093975 -0.10259903 -0.02598889 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.09147471
18 -0.00093975 0.01138141 -0.02598889 0.10259903 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.65639421
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00075600
22 0.08944811 0.00738566 0.70628643 0.17890618 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.65639421
24 0.00738566 -0.08944811 0.17890618 -0.70628643 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 -2.34193039 -0.19337137 -0.16144705 -0.04089541 0.00000000
27 -0.08647831 1.04734311 -0.01828898 0.07220131 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00421827
29 -1.04734311 -0.08647831 -0.07220131 -0.01828898 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000486
31 -1.05750520 -0.08731738 -0.05181525 -0.01312508 0.00000000
32 -0.19337137 2.34193039 -0.04089541 0.16144705 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00421827
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69 -1.64524147 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.70167100 -3.54986923 0.02043625 -0.39060968
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.51051990 -0.53643584 0.05083806 0.11942311 0.00000000
2 -0.00082434 -0.03908997 0.24845175 -0.28385868 0.00000000
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16 17 18 19 20
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56 57 58 59 60
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50 -0.01092632 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.37106178 -0.22459095 0.00000000 0.00000000 -0.60834254
56 0.00539560 0.00000000 0.00000000 0.00000000 0.00000000
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58 -0.37106178 -0.22459095 0.00000000 0.00000000 -0.60834254
59 0.00000000 0.00000000 -0.35679544 -0.35496992 0.00000000
60 0.00000000 0.38062416 0.00000000 0.00000000 0.56187911
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63 -0.01097275 -0.23651283 0.00000000 0.00000000 -0.10618908
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65 -0.00015955 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.01097275 -0.23651283 0.00000000 0.00000000 -0.10618908
69 0.00000000 0.00000000 0.10936576 0.10880620 0.00000000
70 0.00000000 -0.47106490 0.00000000 0.00000000 -0.72160631
61 62 63 64 65
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4 2.81162770 0.00000000 0.00000000 -1.92894775 0.00000000
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25 -0.63746107 0.00000000 0.00000000 0.48922403 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 1.55286400 -0.32590096 0.00000000 -1.64026207
32 0.00000000 0.71942502 3.42794087 0.00000000 -0.24662401
33 0.08801986 0.00000000 0.00000000 1.10669946 0.00000000
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35 0.30358993 0.00000000 0.00000000 2.40477437 0.00000000
36 -10.47016038 0.00000000 0.00000000 -7.95370243 0.00000000
37 2.36626838 0.00000000 0.00000000 1.63811246 0.00000000
38 6.86728862 0.00000000 0.00000000 5.46041458 0.00000000
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41 0.00000000 0.18800900 0.89583168 0.00000000 0.06904824
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44 0.00000000 -1.27988973 -6.09846223 -0.00000000 -0.44248530
45 0.47297546 0.00000000 0.00000000 -4.45089978 0.00000000
46 0.00000000 0.42869289 -0.08997016 0.00000000 0.53448487
47 0.00000000 0.08997016 0.42869289 0.00000000 0.03556085
48 -0.02449690 0.00000000 0.00000000 0.36453009 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00939600 -0.00197195 0.00000000 0.00146652
52 0.43985200 0.00000000 0.00000000 0.36643736 0.00000000
53 0.00000000 0.00197195 0.00939600 0.00000000 0.00009757
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55 -0.69756208 0.00000000 0.00000000 -0.56705851 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00360505 0.00075659 0.00000000 -0.00795407
58 -0.69756208 0.00000000 0.00000000 -0.56705851 0.00000000
59 0.00000000 -0.00075659 -0.00360505 0.00000000 -0.00052921
60 -0.63746244 0.00000000 0.00000000 -0.48922268 0.00000000
61 0.00000000 3.42794966 -0.71942687 0.00000000 3.70678722
62 0.00000000 0.32173748 1.53302569 0.00000000 0.11029336
63 -0.08801808 0.00000000 0.00000000 1.10670029 0.00000000
64 0.00000000 1.53302569 -0.32173748 0.00000000 1.65772564
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 1.55286789 -0.32590177 0.00000000 1.64025828
67 0.00000000 0.71942687 3.42794966 0.00000000 0.24662346
68 -0.08801808 0.00000000 0.00000000 1.10670029 0.00000000
69 0.00000000 0.32590177 1.55286789 0.00000000 0.10913121
70 -0.30358591 0.00000000 0.00000000 2.40477651 0.00000000
66 67 68 69 70
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2 0.00000000 0.42949720 1.19698517 -26.26315972 -26.75668217
3 0.00000000 1.00635947 3.58979997 -31.76415606 -33.04640532
4 0.00000000 0.36741046 1.60936881 -15.30731043 -15.43686376
5 -0.06904838 0.00000000 0.00000000 0.00000000 0.00000000
6 1.03780746 0.00000000 0.00000000 0.00000000 0.00000000
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9 -6.65063476 0.00000000 0.00000000 0.00000000 0.00000000
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24 0.00795408 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 -0.14989980 -0.63690529 3.20744374 3.48696332
26 -0.24662401 0.00000000 0.00000000 0.00000000 0.00000000
27 1.65772938 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -1.58899643 1.72683243 0.05064504 -0.25681677
29 -0.11029361 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.10913146 0.00000000 0.00000000 0.00000000 0.00000000
32 3.70679557 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.58899643 1.72683243 0.05064504 -0.25681677
34 1.64026207 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -3.68041873 3.45435005 -0.02063563 -0.39083307
36 0.00000000 -1.43209495 5.64330251 54.11095337 -55.50608897
37 0.00000000 0.42949540 -1.19698471 -26.26316347 26.75667849
38 0.00000000 1.00635399 -3.58979837 -31.76416069 33.04640087
39 0.00000000 0.36740819 -1.60936810 -15.30731260 15.43686161
40 0.06904824 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.03780530 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.99259200 1.29812122 -0.04123666 -0.28408409
43 -0.44248530 0.00000000 0.00000000 0.00000000 0.00000000
44 6.65061990 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -6.49588561 -6.74825340 0.07533865 0.97890224
46 0.03556085 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.53448487 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.49307988 0.52479518 -0.04354791 -0.17159315
49 0.00000000 0.00639514 -0.18815314 3.51030144 -3.57003273
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00009757 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00639514 -0.18815314 3.51030144 -3.57003273
53 -0.00146652 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.02220625 -0.53852153 3.53593563 -3.52123382
55 0.00000000 -0.08861472 0.24049258 3.27292537 -3.39117806
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00052921 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.08861472 0.24049258 3.27292537 -3.39117806
59 0.00795407 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.14989897 0.63690520 3.20744423 -3.48696287
61 0.24662346 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.65772564 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.58899768 1.72683089 -0.05064500 -0.25681677
64 0.11029336 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.10913121 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.70678722 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.58899768 1.72683089 -0.05064500 -0.25681677
69 -1.64025828 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.68042111 3.45434646 0.02063567 -0.39083306
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.56731475
2 -0.43679248
3 0.23561323
4 0.26027872
5 0.40969817
6 0.40969817
7 0.47290620
8 0.57040983
9 0.57040983
10 0.83338248
11 1.11974978
12 1.17676909
13 1.58972231
14 1.80854598
15 1.80854598
16 1.86088755
17 1.86088755
18 1.87731369
19 1.87731369
20 2.02416296
21 2.02416296
22 2.03364480
23 2.10925589
24 2.10925589
25 2.20795512
26 2.38813881
27 2.38813881
28 3.01312837
29 3.02384794
30 3.12518379
31 4.38144147
32 4.38144147
33 4.40777815
34 4.50279533
35 4.50279533
36 4.72773793
37 5.95435416
38 5.95435416
39 6.00899250
40 6.03152907
41 6.03152907
42 6.05401162
43 6.05401162
44 6.05710010
45 6.05710010
46 6.07747506
47 6.07747506
48 6.19405191
49 6.19405191
50 6.54904113
51 8.02688765
52 8.02688765
53 8.09612584
54 8.09612584
55 8.15311611
56 8.15311611
57 8.21582378
58 8.36116034
59 8.36116034
60 8.97994670
61 9.61434167
62 9.67572927
63 9.68410497
64 9.68410497
65 9.73856407
66 9.73856407
67 9.87254537
68 9.95154148
69 22.49102107
70 23.10521435
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01244136
2 0.11044684
3 0.32494076
4 0.38384826
5 0.47916126
6 0.47916126
7 0.57061263
8 0.63761989
9 0.63761989
10 0.89497188
11 1.22542744
12 1.26110034
13 1.64938829
14 1.87846458
15 1.87846458
16 1.92643772
17 1.92643772
18 1.93127676
19 1.93127676
20 2.07000773
21 2.07000773
22 2.10886114
23 2.15475364
24 2.15475364
25 2.26445259
26 2.43234097
27 2.43234097
28 3.05335770
29 3.10099394
30 3.20425268
31 4.43199176
32 4.43199176
33 4.46194115
34 4.55159589
35 4.55159589
36 4.77135295
37 5.98806318
38 5.98806318
39 6.04230571
40 6.06439782
41 6.06439782
42 6.08655280
43 6.08655280
44 6.08961091
45 6.08961091
46 6.10990540
47 6.10990540
48 6.22636432
49 6.22636432
50 6.58410528
51 8.07319968
52 8.07319968
53 8.14189273
54 8.14189273
55 8.19845452
56 8.19845452
57 8.26100667
58 8.40505918
59 8.40505918
60 9.02082315
61 9.67856993
62 9.72888871
63 9.72888871
64 9.73268941
65 9.78269205
66 9.78269205
67 9.91624692
68 9.99887698
69 22.50365051
70 23.11822442
Total CPU time for UHF = 1.354 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.050 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 | 0.687347 | 18.703653 |
| 2 | 0.718553 | 19.552826 |
| 3 | 0.831419 | 22.624077 |
| 4 | 0.847994 | 23.075092 |
| 5 | 0.868606 | 23.635968 |
| 6 | 0.868606 | 23.635968 |
| 7 | 0.954342 | 25.968980 |
| 8 | 0.992700 | 27.012731 |
| 9 | 0.992700 | 27.012731 |
| 10 | 1.071166 | 29.147905 |
| 11 | 1.071166 | 29.147905 |
| 12 | 1.082127 | 29.446188 |
| 13 | 1.166513 | 31.742444 |
| 14 | 1.166513 | 31.742444 |
| 15 | 1.308696 | 35.611437 |
| 16 | 1.424387 | 38.759554 |
| 17 | 1.596694 | 43.448251 |
| 18 | 1.635817 | 44.512854 |
| 19 | 1.741767 | 47.395907 |
| 20 | 1.782605 | 48.507142 |
-------------------------------------------------------------
*** 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| -15.437421 0.338547| 0.177752 -0.937950| 0.958215 0.978523| -15.267096 -0.579259|
| 2| -11.885729 3.005412| -0.005789 -0.731409| 0.964998 0.982847| -11.891315 2.286549|
| 3| 6.411363 8.842088| -0.155171 -0.854863| 0.994352 0.973966| 6.257068 8.009482|
| 4| 7.082545 10.445043| -0.138342 -1.176295| 0.994639 0.963468| 6.944945 9.311721|
| 5| 11.148455 13.038642| -0.353198 -0.647045| 0.988446 0.977587| 10.799337 12.406100|
| 6| 11.148455 13.038642| -0.353198 -0.647045| 0.988446 0.977587| 10.799337 12.406100|
| 7| 12.868433 15.527160| -0.456944 -0.841137| 0.985652 0.970111| 12.418046 14.711164|
| 8| 15.521642 17.350521| -0.364589 -0.685842| 0.988125 0.969175| 15.161383 16.685820|
| 9| 15.521642 17.350521| -0.364589 -0.685842| 0.988125 0.969175| 15.161383 16.685820|
| 10| 22.677492 24.353425| -0.514816 -0.760030| 0.974742 0.824739| 22.175679 23.726599|
| 11| 30.469943 33.345579| -0.474347 -3.461483| 0.409885 0.091527| 30.275516 33.028761|
| 12| 32.021518 34.316288| -1.052289 -0.846991| 0.497837 0.348224| 31.497650 34.021346|
| 13| 43.258547 44.882142| -0.063558 -0.708650| 0.585533 0.110340| 43.221332 44.803949|
| 14| 49.213043 51.115625| -0.825128 -1.000984| 0.940304 0.918305| 48.437172 50.196416|
| 15| 49.213043 51.115625| -0.825128 -1.000984| 0.940304 0.918305| 48.437172 50.196416|
| 16| 50.637329 52.421041| -1.202494 -0.349355| 0.571525 0.852268| 49.950074 52.123296|
| 17| 50.637329 52.421041| -1.202494 -0.349355| 0.571525 0.852268| 49.950074 52.123296|
| 18| 51.084308 52.552717| -0.336020 -1.512976| 0.856947 0.504848| 50.796356 51.788895|
| 19| 51.084308 52.552717| -0.336020 -1.512976| 0.856947 0.504848| 50.796356 51.788895|
| 20| 55.080280 56.327779| -0.508770 -0.603297| 0.945074 0.939182| 54.599455 55.761174|
| 21| 55.080280 56.327779| -0.508770 -0.603297| 0.945074 0.939182| 54.599455 55.761174|
| 22| 55.338294 57.385034| -1.873408 -1.665178| 0.519403 0.564621| 54.365241 56.444840|
| 23| 57.395776 58.633833| -0.618515 -0.726540| 0.947889 0.941613| 56.809493 57.949714|
| 24| 57.395776 58.633833| -0.618515 -0.726540| 0.947889 0.941613| 56.809493 57.949714|
| 25| 60.081519 61.618894| -1.014217 -1.082860| 0.128851 0.684169| 59.950836 60.878034|
| 26| 64.984567 66.187369| -1.025970 -1.041811| 0.882581 0.812831| 64.079066 65.340553|
| 27| 64.984567 66.187369| -1.025970 -1.041811| 0.882581 0.812831| 64.079066 65.340553|
| 28| 81.991399 83.086095| -0.323398 -0.374624| 0.222647 0.061201| 81.919396 83.063168|
| 29| 82.283094 84.382343| -2.360536 2.443169| 0.059795 0.050696| 82.141946 84.506203|
| 30| 85.040583 87.192157| 0.342462 -1.068410| 0.106621 0.104933| 85.077096 87.080045|
| 31| 119.225095 120.600639| -0.565182 -0.565324| 0.711340 0.618409| 118.823058 120.251038|
| 32| 119.225095 120.600639| -0.565182 -0.565324| 0.711340 0.618409| 118.823058 120.251038|
| 33| 119.941753 121.415603| 0.241129 0.305051| 0.234518 0.208461| 119.998302 121.479194|
| 34| 122.527302 123.855233| -0.723892 -0.890920| 0.649037 0.721989| 122.057469 123.211999|
| 35| 122.527302 123.855233| -0.723892 -0.890920| 0.649037 0.721989| 122.057469 123.211999|
| 36| 128.648302 129.835127| -0.749271 -0.921722| 0.688572 0.671932| 128.132374 129.215793|
| 37| 162.026229 162.943499| -0.560892 -0.603885| 0.934656 0.892053| 161.501988 162.404801|
| 38| 162.026229 162.943499| -0.560892 -0.603885| 0.934656 0.892053| 161.501988 162.404801|
| 39| 163.513014 164.419513| -0.352168 -0.343728| 0.912583 0.917259| 163.191632 164.104225|
| 40| 164.126266 165.020670| -0.753163 -0.790719| 0.957605 0.955172| 163.405034 164.265397|
| 41| 164.126266 165.020670| -0.753163 -0.790719| 0.957605 0.955172| 163.405034 164.265397|
| 42| 164.738047 165.623538| -0.796651 -0.837291| 0.959362 0.957058| 163.973770 164.822201|
| 43| 164.738047 165.623538| -0.796651 -0.837291| 0.959362 0.957058| 163.973770 164.822201|
| 44| 164.822089 165.706753| -0.798873 -0.839586| 0.959125 0.956807| 164.055869 164.903432|
| 45| 164.822089 165.706753| -0.798873 -0.839586| 0.959125 0.956807| 164.055869 164.903432|
| 46| 165.376520 166.258994| -0.808751 -0.848239| 0.955073 0.952499| 164.604103 165.451047|
| 47| 165.376520 166.258994| -0.808751 -0.848239| 0.955073 0.952499| 164.604103 165.451047|
| 48| 168.548738 169.428003| -0.892711 -0.921088| 0.916040 0.849602| 167.730979 168.645445|
| 49| 168.548738 169.428003| -0.892711 -0.921088| 0.916040 0.849602| 167.730979 168.645445|
| 50| 178.208486 179.162630| -1.178082 -1.203805| 0.810094 0.693110| 177.254128 178.328262|
| 51| 218.422738 219.682953| -1.693847 -1.835750| 0.738537 0.773097| 217.171769 218.263740|
| 52| 218.422738 219.682953| -1.693847 -1.835750| 0.738537 0.773097| 217.171769 218.263740|
| 53| 220.306806 221.552186| -2.265185 -2.467003| 0.754343 0.559732| 218.598079 220.171326|
| 54| 220.306806 221.552186| -2.265185 -2.467003| 0.754343 0.559732| 218.598079 220.171326|
| 55| 221.857590 223.091311| -2.282688 -2.401324| 0.823371 0.815165| 219.978090 221.133834|
| 56| 221.857590 223.091311| -2.282688 -2.401324| 0.823371 0.815165| 219.978090 221.133834|
| 57| 223.563952 224.793441| -0.663696 -1.311815| 0.207948 0.359190| 223.425938 224.322251|
| 58| 227.518762 228.713310| -3.107084 -3.168491| 0.319938 0.269800| 226.524687 227.858451|
| 59| 227.518762 228.713310| -3.107084 -3.168491| 0.319938 0.269800| 226.524687 227.858451|
| 60| 244.356796 245.469101| -2.658326 -2.389821| 0.453585 0.390991| 243.151020 244.534703|
| 61| 261.619563 263.367303| -2.461239 -2.876774| 0.393786 0.466201| 260.650361 262.026146|
| 62| 263.290004 264.736546| -2.466503 -1.745769| 0.875113 0.825489| 261.131536 263.295434|
| 63| 263.517919 264.736546| -1.721677 -1.745769| 0.759936 0.825489| 262.209555 263.295434|
| 64| 263.517919 264.839969| -1.721677 -2.547137| 0.759936 0.863822| 262.209555 262.639695|
| 65| 264.999826 266.200610| -1.687171 -1.762582| 0.877931 0.872343| 263.518607 264.663034|
| 66| 264.999826 266.200610| -1.687171 -1.762582| 0.877931 0.872343| 263.518607 264.663034|
| 67| 268.645643 269.834823| -1.724175 -1.826479| 0.804074 0.803753| 267.259278 268.366785|
| 68| 270.795237 272.083301| -2.484547 -2.672439| 0.641019 0.627535| 269.202595 270.406253|
| 69| 612.011856 612.355521| -0.875328 -0.878376| 0.972049 0.971848| 611.160995 611.501874|
| 70| 628.724907 629.078929| -2.070143 -2.081213| 0.728908 0.725166| 627.215964 627.569703|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.579259 eV
UG0W0 HOMO-LUMO gap : -0.579259 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.015747 au
RPA@UG0W0 correlation energy: -0.029272 au
GM@UG0W0 total energy : -1.042390 au
GM@UG0W0 correlation energy: -0.055916 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.015986 | -0.435012 |
| 2 | 0.025139 | 0.684080 |
| 3 | 0.284434 | 7.739841 |
| 4 | 0.333505 | 9.075121 |
| 5 | 0.421935 | 11.481443 |
| 6 | 0.441892 | 12.024500 |
| 7 | 0.534427 | 14.542497 |
| 8 | 0.534427 | 14.542497 |
| 9 | 0.602235 | 16.387659 |
| 10 | 0.602577 | 16.396947 |
| 11 | 0.602577 | 16.396947 |
| 12 | 0.619944 | 16.869538 |
| 13 | 0.644590 | 17.540197 |
| 14 | 0.733536 | 19.960535 |
| 15 | 0.792496 | 21.564902 |
| 16 | 0.792496 | 21.564902 |
| 17 | 0.870666 | 23.692037 |
| 18 | 0.870666 | 23.692037 |
| 19 | 1.004388 | 27.330798 |
| 20 | 1.113889 | 30.310475 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -0.435012 eV f = 0.0000 <S**2> = 0.0100
-------------------------------------------------------------
1A -> 2B = -0.343339
1A -> 4B = 0.225690
2A -> 1B = 0.866802
2A -> 3B = 0.265546
-------------------------------------------------------------
Excitation n. 2: 0.684080 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = -0.672284
1A -> 3B = -0.238914
2A -> 2B = 0.605603
2A -> 4B = -0.337122
-------------------------------------------------------------
Excitation n. 3: 7.739841 eV f = 0.0000 <S**2> = 0.1568
-------------------------------------------------------------
1A -> 1B = 0.660185
1A -> 3B = 0.129719
1A -> 7B = 0.127346
2A -> 2B = 0.722120
-------------------------------------------------------------
Excitation n. 4: 9.075121 eV f = 0.0000 <S**2> = 0.2097
-------------------------------------------------------------
1A -> 2B = -0.778123
1A -> 4B = 0.311539
2A -> 1B = -0.468187
2A -> 3B = 0.198609
2A -> 7B = -0.182179
-------------------------------------------------------------
Excitation n. 5: 11.481443 eV f = 0.0000 <S**2> = 0.9310
-------------------------------------------------------------
1A -> 2B = -0.395295
1A -> 4B = -0.237278
2A -> 1B = 0.169278
2A -> 3B = -0.855080
2A -> 7B = -0.123165
-------------------------------------------------------------
Excitation n. 6: 12.024500 eV f = 0.0000 <S**2> = 0.9682
-------------------------------------------------------------
1A -> 1B = -0.303718
1A -> 3B = 0.455183
2A -> 2B = 0.291910
2A -> 4B = 0.771275
-------------------------------------------------------------
Excitation n. 7: 14.542497 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.263646
1A -> 9B = 0.108855
2A -> 5B = 0.901799
2A -> 6B = -0.318821
-------------------------------------------------------------
Excitation n. 8: 14.542497 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.108855
1A -> 9B = 0.263646
2A -> 5B = -0.318821
2A -> 6B = -0.901799
-------------------------------------------------------------
Excitation n. 9: 16.387659 eV f = 0.0000 <S**2> = 0.9449
-------------------------------------------------------------
1A -> 1B = -0.137863
1A -> 3B = 0.825507
1A -> 7B = 0.171971
2A -> 2B = -0.118423
2A -> 4B = -0.501988
-------------------------------------------------------------
Excitation n. 10: 16.396947 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.764052
1A -> 6B = 0.199487
2A -> 8B = -0.596616
2A -> 9B = -0.123210
-------------------------------------------------------------
Excitation n. 11: 16.396947 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.199487
1A -> 6B = -0.764052
2A -> 8B = -0.123210
2A -> 9B = 0.596616
-------------------------------------------------------------
Excitation n. 12: 16.869538 eV f = 0.0000 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 2B = -0.337323
1A -> 4B = -0.515367
2A -> 3B = 0.190263
2A -> 7B = 0.752670
-------------------------------------------------------------
Excitation n. 13: 17.540197 eV f = 0.0000 <S**2> = 0.8641
-------------------------------------------------------------
1A -> 4B = 0.710302
1A -> 10B = 0.162486
2A -> 3B = -0.337067
2A -> 7B = 0.588447
-------------------------------------------------------------
Excitation n. 14: 19.960535 eV f = 0.0000 <S**2> = 0.9467
-------------------------------------------------------------
1A -> 3B = 0.161259
1A -> 7B = -0.920478
2A -> 2B = 0.109927
2A -> 4B = -0.106970
2A -> 10B = -0.309922
-------------------------------------------------------------
Excitation n. 15: 21.564902 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.604232
2A -> 8B = 0.786264
-------------------------------------------------------------
Excitation n. 16: 21.564902 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.604232
2A -> 9B = -0.786264
-------------------------------------------------------------
Excitation n. 17: 23.692037 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.904806
1A -> 9B = -0.307244
2A -> 5B = -0.267669
2A -> 6B = -0.106628
-------------------------------------------------------------
Excitation n. 18: 23.692037 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.307244
1A -> 9B = 0.904806
2A -> 5B = -0.106628
2A -> 6B = 0.267669
-------------------------------------------------------------
Excitation n. 19: 27.330798 eV f = 0.0000 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 7B = -0.304147
1A -> 11B = -0.113940
2A -> 10B = 0.937456
-------------------------------------------------------------
Excitation n. 20: 30.310475 eV f = 0.0000 <S**2> = 0.9992
-------------------------------------------------------------
1A -> 4B = 0.115532
1A -> 10B = -0.948019
2A -> 7B = 0.160374
2A -> 11B = 0.226427
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 = -0.9864748096
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.489 seconds
Total CPU time for QuAcK = 17.989 seconds