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sfBSE/output/H2/BSE/h2_bse_7.out
EnzoMonino 79ebaaf3aa BSE output H2
2021-01-18 09:35:59 +01:00

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210 significant shell pairs computed in 0.000162 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.621348 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 1.5117809004
------------------
Nuclear repulsion energy = 0.6614715133
------------------
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 = 1.252 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0696423367 | -0.7559247827 | 1.000000 |
| 2 | -1.1263188272 | -0.6613551648 | 0.027515 |
| 3 | -1.1292628203 | -0.6435188409 | 0.012238 |
| 4 | -1.1299728106 | -0.6397137192 | 0.008202 |
| 5 | -1.1303263905 | -0.6387216258 | 0.006148 |
| 6 | -1.1305196957 | -0.6383907205 | 0.004588 |
| 7 | -1.1306264944 | -0.6382534838 | 0.003418 |
| 8 | -1.1306856074 | -0.6381877747 | 0.002545 |
| 9 | -1.1307183457 | -0.6381537858 | 0.001895 |
| 10 | -1.1307364819 | -0.6381355363 | 0.001411 |
| 11 | -1.1307465305 | -0.6381255675 | 0.001050 |
| 12 | -1.1307520985 | -0.6381200792 | 0.000782 |
| 13 | -1.1307551839 | -0.6381170469 | 0.000582 |
| 14 | -1.1307568936 | -0.6381153688 | 0.000433 |
| 15 | -1.1307578410 | -0.6381144394 | 0.000322 |
| 16 | -1.1307583661 | -0.6381139245 | 0.000240 |
| 17 | -1.1307586570 | -0.6381136393 | 0.000179 |
| 18 | -1.1307588183 | -0.6381134812 | 0.000133 |
| 19 | -1.1307589076 | -0.6381133936 | 0.000099 |
| 20 | -1.1307589571 | -0.6381133450 | 0.000074 |
| 21 | -1.1307589846 | -0.6381133181 | 0.000055 |
| 22 | -1.1307589998 | -0.6381133032 | 0.000041 |
| 23 | -1.1307590082 | -0.6381132950 | 0.000030 |
| 24 | -1.1307590129 | -0.6381132904 | 0.000023 |
| 25 | -1.1307590155 | -0.6381132879 | 0.000017 |
| 26 | -1.1307590169 | -0.6381132864 | 0.000013 |
| 27 | -1.1307590177 | -0.6381132857 | 0.000009 |
| 28 | -1.1307590181 | -0.6381132852 | 0.000007 |
| 29 | -1.1307590184 | -0.6381132850 | 0.000005 |
| 30 | -1.1307590185 | -0.6381132849 | 0.000004 |
| 31 | -1.1307590186 | -0.6381132848 | 0.000003 |
| 32 | -1.1307590186 | -0.6381132848 | 0.000002 |
| 33 | -1.1307590186 | -0.6381132847 | 0.000002 |
| 34 | -1.1307590187 | -0.6381132847 | 0.000001 |
| 35 | -1.1307590187 | -0.6381132847 | 0.000001 |
| 36 | -1.1307590187 | -0.6381132847 | 0.000001 |
| 37 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 38 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 39 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 40 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 41 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 42 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 43 | -1.1307590187 | -0.6381132847 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4303438167 au
One-electron a energy: -1.2151719083 au
One-electron b energy: -1.2151719083 au
Kinetic energy: 1.0683946956 au
Kinetic a energy: 0.5341973478 au
Kinetic b energy: 0.5341973478 au
Potential energy: -3.4987385123 au
Potential a energy: -1.7493692561 au
Potential b energy: -1.7493692561 au
-------------------------------------------------
Two-electron energy: 0.6381132847 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.6381132847 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.2762265694 au
Hartree aa energy: 0.3190566423 au
Hartree ab energy: 0.6381132847 au
Hartree bb energy: 0.3190566424 au
Exchange energy: -0.6381132847 au
Exchange a energy: -0.3190566423 au
Exchange b energy: -0.3190566424 au
-------------------------------------------------
Electronic energy: -1.7922305320 au
Nuclear repulsion: 0.6614715133 au
UHF energy: -1.1307590187 au
-------------------------------------------------
UHF HOMO a energy: -15.702565 eV
UHF LUMO a energy: 3.726177 eV
UHF HOMOa-LUMOa gap: 19.428742 eV
-------------------------------------------------
UHF HOMO b energy: -15.702565 eV
UHF LUMO b energy: 3.726177 eV
UHF HOMOb-LUMOb gap : 19.428742 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 0.80579713 0.41357361 0.03247282 0.00000000 0.00000000
2 -0.03604071 0.38587769 0.17642235 0.00000000 0.00000000
3 -0.13432250 -0.61518886 -1.56021765 0.00000000 0.00000000
4 -0.13457643 2.53271662 1.10976283 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.43207310 0.20177913
6 0.00000000 0.00000000 0.00000000 0.20177913 -0.43207310
7 0.00481556 -0.03755219 0.02779782 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.54228875 -0.72025237
9 0.00000000 0.00000000 0.00000000 -0.72025237 1.54228875
10 0.01140345 0.29551241 -0.15181399 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.75878562 0.35435462
12 0.00000000 0.00000000 0.00000000 0.35435462 -0.75878562
13 0.01856291 0.17970660 0.05397059 0.00000000 0.00000000
14 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00021465 0.00010024
17 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00010024 -0.00021465
19 0.00282752 0.02113450 0.01447111 0.00000000 0.00000000
20 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00389489 0.00181892
23 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00181892 -0.00389489
25 0.00256892 0.24999857 0.19539659 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.63216759 0.29522371
27 0.00000000 0.00000000 0.00000000 0.13202806 -0.28271394
28 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.28271394 0.13202806
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.28090072 0.13118128
32 0.00000000 0.00000000 0.00000000 0.29522371 -0.63216759
33 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.13118128 -0.28090072
35 0.00037365 -0.02723549 0.07019363 0.00000000 0.00000000
36 0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000
37 -0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000
38 -0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000
39 -0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.43207318 0.20177916
41 0.00000000 0.00000000 0.00000000 0.20177916 -0.43207318
42 -0.00481555 -0.03755222 -0.02779778 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.54228902 -0.72025250
44 0.00000000 0.00000000 0.00000000 -0.72025250 1.54228902
45 -0.01140348 0.29551255 0.15181368 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.75878596 0.35435478
47 0.00000000 0.00000000 0.00000000 0.35435478 -0.75878596
48 -0.01856292 0.17970646 -0.05397082 0.00000000 0.00000000
49 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00021465 -0.00010024
52 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00010024 0.00021465
54 0.00282752 -0.02113450 0.01447113 0.00000000 0.00000000
55 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00389491 -0.00181893
58 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00181893 0.00389491
60 0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.63216771 0.29522376
62 0.00000000 0.00000000 0.00000000 0.13202808 -0.28271399
63 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.28271399 0.13202808
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.28090078 0.13118131
67 0.00000000 0.00000000 0.00000000 0.29522376 -0.63216771
68 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.13118131 -0.28090078
70 -0.00037364 -0.02723556 -0.07019361 0.00000000 0.00000000
6 7 8 9 10
1 0.09831112 0.23989777 0.00000000 0.00000000 -1.78412756
2 -1.20052464 -0.04032338 0.00000000 0.00000000 -0.90213039
3 1.74418783 -1.23556036 0.00000000 0.00000000 4.12678159
4 -3.03558383 0.43456812 0.00000000 0.00000000 -0.28317155
5 0.00000000 0.00000000 0.65784248 0.00189372 0.00000000
6 0.00000000 0.00000000 -0.00189372 0.65784248 0.00000000
7 0.06035142 0.55088687 0.00000000 0.00000000 0.13526119
8 0.00000000 0.00000000 -2.36736742 -0.00681490 0.00000000
9 0.00000000 0.00000000 0.00681490 -2.36736742 0.00000000
10 -0.77502470 -2.13181821 0.00000000 0.00000000 -0.48450315
11 0.00000000 0.00000000 2.05730367 0.00592233 0.00000000
12 0.00000000 0.00000000 -0.00592233 2.05730367 0.00000000
13 -0.87239882 1.63418157 0.00000000 0.00000000 0.46293373
14 -0.01259921 0.01428575 0.00000000 0.00000000 -0.02795299
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00376437 0.00001084 0.00000000
17 -0.01259921 0.01428575 0.00000000 0.00000000 -0.02795299
18 0.00000000 0.00000000 -0.00001084 0.00376437 0.00000000
19 -0.06022104 -0.01190082 0.00000000 0.00000000 -0.05174650
20 -0.30519047 0.02508476 0.00000000 0.00000000 -0.71038793
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.15080182 0.00043411 0.00000000
23 -0.30519047 0.02508476 0.00000000 0.00000000 -0.71038793
24 0.00000000 0.00000000 -0.00043411 0.15080182 0.00000000
25 -0.73983542 0.22903422 0.00000000 0.00000000 -0.63123507
26 0.00000000 0.00000000 0.93772076 0.00269940 0.00000000
27 0.00000000 0.00000000 -0.00120721 0.41936147 0.00000000
28 0.04734951 0.36204741 0.00000000 0.00000000 0.09330483
29 0.00000000 0.00000000 0.41936147 0.00120721 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.46854067 0.00134878 0.00000000
32 0.00000000 0.00000000 -0.00269940 0.93772076 0.00000000
33 0.04734951 0.36204741 0.00000000 0.00000000 0.09330483
34 0.00000000 0.00000000 -0.00134878 0.46854067 0.00000000
35 0.02866979 0.89102055 0.00000000 0.00000000 0.15870190
36 -0.09831096 0.23989785 0.00000000 0.00000000 -1.78412900
37 1.20052441 -0.04032342 0.00000000 0.00000000 -0.90215346
38 -1.74418694 -1.23555910 0.00000000 0.00000000 4.12662200
39 3.03558342 0.43456789 0.00000000 0.00000000 -0.28317767
40 0.00000000 0.00000000 -0.65784233 -0.00189372 0.00000000
41 0.00000000 0.00000000 0.00189372 -0.65784233 0.00000000
42 0.06035137 -0.55088688 0.00000000 0.00000000 -0.13526139
43 0.00000000 0.00000000 2.36736684 0.00681490 0.00000000
44 0.00000000 0.00000000 -0.00681490 2.36736684 0.00000000
45 -0.77502458 2.13181823 0.00000000 0.00000000 0.48451796
46 0.00000000 0.00000000 -2.05730345 -0.00592233 0.00000000
47 0.00000000 0.00000000 0.00592233 -2.05730345 0.00000000
48 -0.87239904 -1.63418197 0.00000000 0.00000000 -0.46285357
49 0.01259921 0.01428575 0.00000000 0.00000000 -0.02795302
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00376437 0.00001084 0.00000000
52 0.01259921 0.01428575 0.00000000 0.00000000 -0.02795302
53 0.00000000 0.00000000 -0.00001084 0.00376437 0.00000000
54 0.06022103 -0.01190082 0.00000000 0.00000000 -0.05174736
55 0.30519032 0.02508472 0.00000000 0.00000000 -0.71038775
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.15080181 0.00043411 0.00000000
58 0.30519032 0.02508472 0.00000000 0.00000000 -0.71038775
59 0.00000000 0.00000000 -0.00043411 0.15080181 0.00000000
60 0.73983530 0.22903419 0.00000000 0.00000000 -0.63125039
61 0.00000000 0.00000000 -0.93772053 -0.00269940 0.00000000
62 0.00000000 0.00000000 0.00120721 -0.41936137 0.00000000
63 0.04734949 -0.36204741 0.00000000 0.00000000 -0.09330525
64 0.00000000 0.00000000 -0.41936137 -0.00120721 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.46854057 -0.00134878 0.00000000
67 0.00000000 0.00000000 0.00269940 -0.93772053 0.00000000
68 0.04734949 -0.36204741 0.00000000 0.00000000 -0.09330525
69 0.00000000 0.00000000 0.00134878 -0.46854057 0.00000000
70 0.02866974 -0.89102056 0.00000000 0.00000000 -0.15870044
11 12 13 14 15
1 0.07614199 -1.98662665 0.00000000 0.00000000 0.00000000
2 2.45258953 -2.90954651 0.00000000 0.00000000 0.00000000
3 18.24385659 8.58214126 0.00000000 0.00000000 0.00000000
4 0.58231607 -1.65878950 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -1.20337837 -0.76913699 0.00000000
6 0.00000000 0.00000000 -0.76913699 1.20337837 0.00000000
7 -0.01447114 0.19436940 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 4.53403417 2.89791928 0.00000000
9 0.00000000 0.00000000 2.89791928 -4.53403417 0.00000000
10 1.58665579 -1.65772349 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.81064681 -0.51812336 0.00000000
12 0.00000000 0.00000000 -0.51812336 0.81064681 0.00000000
13 8.99664319 0.83109772 0.00000000 0.00000000 0.00000000
14 0.00236127 -0.02699527 0.00000000 0.00000000 -0.08395491
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005543
16 0.00000000 0.00000000 0.00218891 0.00139904 0.00000000
17 0.00236127 -0.02699527 0.00000000 0.00000000 0.08395491
18 0.00000000 0.00000000 0.00139904 -0.00218891 0.00000000
19 0.09116750 -0.12140228 0.00000000 0.00000000 0.00000000
20 -0.05818619 -0.91234603 0.00000000 0.00000000 0.54953925
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00036282
22 0.00000000 0.00000000 0.00450374 0.00287856 0.00000000
23 -0.05818619 -0.91234603 0.00000000 0.00000000 -0.54953925
24 0.00000000 0.00000000 0.00287856 -0.00450374 0.00000000
25 1.64478022 -1.62457201 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 -1.79626936 -1.14808213 0.00000000
27 0.00000000 0.00000000 -0.51343794 0.80331608 0.00000000
28 -0.04213667 0.12194048 0.00000000 0.00000000 -0.01911269
29 0.00000000 0.00000000 -0.80331608 -0.51343794 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001262
31 0.00000000 0.00000000 -0.79861613 -0.51043398 0.00000000
32 0.00000000 0.00000000 -1.14808213 1.79626936 0.00000000
33 -0.04213667 0.12194048 0.00000000 0.00000000 0.01911269
34 0.00000000 0.00000000 -0.51043398 0.79861613 0.00000000
35 0.16833888 0.14523396 0.00000000 0.00000000 0.00000000
36 -0.07612596 1.98662583 0.00000000 0.00000000 0.00000000
37 -2.45258149 2.90954617 0.00000000 0.00000000 0.00000000
38 -18.24389357 -8.58213967 0.00000000 0.00000000 0.00000000
39 -0.58231355 1.65878948 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 -1.20337857 -0.76913712 0.00000000
41 0.00000000 0.00000000 -0.76913712 1.20337857 0.00000000
42 -0.01446997 0.19436930 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 4.53403495 2.89791978 0.00000000
44 0.00000000 0.00000000 2.89791978 -4.53403495 0.00000000
45 1.58665159 -1.65772306 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 -0.81064712 -0.51812356 0.00000000
47 0.00000000 0.00000000 -0.51812356 0.81064712 0.00000000
48 8.99664720 0.83109746 0.00000000 0.00000000 0.00000000
49 -0.00236102 0.02699526 0.00000000 0.00000000 -0.08395492
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005543
51 0.00000000 0.00000000 -0.00218891 -0.00139904 0.00000000
52 -0.00236102 0.02699526 0.00000000 0.00000000 0.08395492
53 0.00000000 0.00000000 -0.00139904 0.00218891 0.00000000
54 -0.09116704 0.12140225 0.00000000 0.00000000 0.00000000
55 0.05819255 0.91234571 0.00000000 0.00000000 0.54953932
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00036282
57 0.00000000 0.00000000 -0.00450367 -0.00287851 0.00000000
58 0.05819255 0.91234571 0.00000000 0.00000000 -0.54953932
59 0.00000000 0.00000000 -0.00287851 0.00450367 0.00000000
60 -1.64477453 1.62457176 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -1.79626965 -1.14808232 0.00000000
62 0.00000000 0.00000000 -0.51343802 0.80331621 0.00000000
63 -0.04213586 0.12194041 0.00000000 0.00000000 0.01911268
64 0.00000000 0.00000000 -0.80331621 -0.51343802 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00001262
66 0.00000000 0.00000000 -0.79861628 -0.51043407 0.00000000
67 0.00000000 0.00000000 -1.14808232 1.79626965 0.00000000
68 -0.04213586 0.12194041 0.00000000 0.00000000 -0.01911268
69 0.00000000 0.00000000 -0.51043407 0.79861628 0.00000000
70 0.16834024 0.14523381 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.29692160 0.00000000 0.00000000 0.00000000
2 0.00000000 0.12940061 0.00000000 0.00000000 0.00000000
3 0.00000000 1.45815910 0.00000000 0.00000000 0.00000000
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64 0.32373609 1.99655835 0.00000000 0.00000000 -0.01218782
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66 0.29326564 1.80863980 0.00000000 0.00000000 0.23578133
67 4.46444019 -0.72389590 0.00000000 0.00000000 -0.18656564
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69 1.80863980 -0.29326564 0.00000000 0.00000000 1.61409848
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66 67 68 69 70
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26 -0.18656564 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00000000 -11.98312797 2.17208164 0.44526928 0.29198891
29 -0.08343469 0.00000000 0.00000000 0.00000000 0.00000000
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31 1.61409849 0.00000000 0.00000000 0.00000000 0.00000000
32 0.02725279 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -11.98312797 2.17208164 0.44526928 0.29198891
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35 -0.00000000 -23.62742274 6.59370641 -0.21799165 1.19278650
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37 -0.00000000 -34.97575619 1.66642509 -26.93757342 -32.61966971
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42 0.00000000 -17.50633465 4.84098844 -0.80866611 0.52517136
43 -1.29461183 0.00000000 0.00000000 0.00000000 0.00000000
44 0.18911194 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 81.82364069 -10.99140985 1.20898398 1.98401191
46 -0.42694119 0.00000000 0.00000000 0.00000000 0.00000000
47 0.06236594 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 4.83159257 1.35696212 0.21503151 3.26514460
49 0.00000000 -0.11337476 -0.08600035 3.66887416 3.81356517
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 1.44885361 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.11337476 -0.08600035 3.66887416 3.81356517
53 -0.21164299 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -1.44102857 -3.08407150 3.45836397 3.11630978
55 0.00000000 -3.79782913 0.48253859 3.15815044 3.81504113
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 1.30987213 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -3.79782913 0.48253859 3.15815044 3.81504113
59 -0.19134111 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00000000 -18.81955510 0.46483260 2.33125506 1.49610972
61 0.18656564 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.01218782 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -11.98312796 2.17208164 -0.44526927 0.29198892
64 0.08343469 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.61409848 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.02725280 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -11.98312796 2.17208164 -0.44526927 0.29198892
69 0.23578133 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00000000 -23.62742276 6.59370641 0.21799168 1.19278649
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000
2 0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000
3 0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000
4 0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.32747462 -0.34664455
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7 -0.00481555 0.03755222 0.02779778 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.16892353 1.23735075
9 0.00000000 0.00000000 0.00000000 -1.23735075 1.16892353
10 -0.01140348 -0.29551255 -0.15181368 0.00000000 0.00000000
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13 -0.01856292 -0.17970646 0.05397082 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 -0.00016269 -0.00017221
17 -0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00017221 -0.00016269
19 -0.00282752 -0.02113450 0.01447113 0.00000000 0.00000000
20 0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
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25 -0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.47912920 -0.50717678
27 0.00000000 0.00000000 0.00000000 0.22681635 -0.21427309
28 -0.00001289 0.02356882 0.02048594 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 -0.21289883 -0.22536164
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33 -0.00001289 0.02356882 0.02048594 0.00000000 0.00000000
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35 -0.00037364 0.02723556 0.07019361 0.00000000 0.00000000
36 -0.80579713 0.41357361 0.03247282 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00016269 0.00017221
52 -0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
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54 -0.00282752 0.02113450 0.01447111 0.00000000 0.00000000
55 0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00295200 0.00312480
58 0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00312480 0.00295200
60 -0.00256892 0.24999857 0.19539659 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.47912911 -0.50717669
62 0.00000000 0.00000000 0.00000000 0.22681631 -0.21427305
63 0.00001289 0.02356880 -0.02048596 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 -0.21289879 -0.22536160
67 0.00000000 0.00000000 0.00000000 0.50717669 -0.47912911
68 0.00001289 0.02356880 -0.02048596 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.22536160 -0.21289879
70 0.00037365 0.02723549 -0.07019363 0.00000000 0.00000000
6 7 8 9 10
1 0.09831096 -0.23989785 0.00000000 0.00000000 -1.78412900
2 -1.20052441 0.04032342 0.00000000 0.00000000 -0.90215346
3 1.74418694 1.23555910 0.00000000 0.00000000 4.12662199
4 -3.03558342 -0.43456789 0.00000000 0.00000000 -0.28317767
5 0.00000000 0.00000000 -0.65439289 0.06730571 0.00000000
6 0.00000000 0.00000000 0.06730571 0.65439289 0.00000000
7 0.06035137 -0.55088688 0.00000000 0.00000000 0.13526139
8 0.00000000 0.00000000 2.35495340 -0.24221201 0.00000000
9 0.00000000 0.00000000 -0.24221201 -2.35495340 0.00000000
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13 -0.87239904 -1.63418197 0.00000000 0.00000000 0.46285356
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20 -0.30519032 -0.02508472 0.00000000 0.00000000 -0.71038775
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25 -0.73983530 -0.22903419 0.00000000 0.00000000 -0.63125039
26 0.00000000 0.00000000 -0.93280353 0.09594085 0.00000000
27 0.00000000 0.00000000 0.04290605 0.41716242 0.00000000
28 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.46608374 0.04793771 0.00000000
32 0.00000000 0.00000000 0.09594085 0.93280353 0.00000000
33 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
34 0.00000000 0.00000000 0.04793771 0.46608374 0.00000000
35 0.02866974 -0.89102056 0.00000000 0.00000000 0.15870044
36 -0.09831112 -0.23989777 0.00000000 0.00000000 -1.78412756
37 1.20052464 0.04032338 0.00000000 0.00000000 -0.90213038
38 -1.74418783 1.23556036 0.00000000 0.00000000 4.12678159
39 3.03558383 -0.43456812 0.00000000 0.00000000 -0.28317155
40 0.00000000 0.00000000 0.65439305 -0.06730573 0.00000000
41 0.00000000 0.00000000 -0.06730573 -0.65439305 0.00000000
42 0.06035142 0.55088687 0.00000000 0.00000000 -0.13526119
43 0.00000000 0.00000000 -2.35495398 0.24221207 0.00000000
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45 -0.77502470 -2.13181821 0.00000000 0.00000000 0.48450315
46 0.00000000 0.00000000 2.04651607 -0.21048857 0.00000000
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48 -0.87239882 1.63418157 0.00000000 0.00000000 -0.46293374
49 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00374463 0.00038514 0.00000000
52 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
53 0.00000000 0.00000000 0.00038514 0.00374463 0.00000000
54 0.06022104 0.01190082 0.00000000 0.00000000 -0.05174650
55 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.15001108 0.01542896 0.00000000
58 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
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60 0.73983542 -0.22903422 0.00000000 0.00000000 -0.63123507
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62 0.00000000 0.00000000 -0.04290606 -0.41716252 0.00000000
63 0.04734951 0.36204741 0.00000000 0.00000000 -0.09330483
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70 0.02866979 0.89102055 0.00000000 0.00000000 -0.15870190
11 12 13 14 15
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2 -2.45258149 2.90954617 0.00000000 0.00000000 0.00000000
3 -18.24389357 -8.58213967 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.55645401 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.05643080 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -11.98312796 2.17208164 0.44526927 0.29198892
34 0.48821888 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -23.62742276 6.59370641 -0.21799168 1.19278649
36 0.00000000 -0.94610084 -2.57878207 57.78540147 59.64707999
37 0.00000000 -34.97575612 1.66642510 -26.93757287 -32.61967017
38 0.00000000 -4.22739210 -0.90928143 -32.89603774 -42.04366932
39 0.00000000 -0.46524696 0.53110259 -16.54231072 -16.33865902
40 0.13781755 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.04322976 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -17.50633468 4.84098844 -0.80866612 0.52517135
43 1.24837722 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.39158326 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00000000 81.82364071 -10.99140985 1.20898397 1.98401193
46 0.41169380 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.12913757 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 4.83159258 1.35696212 0.21503146 3.26514460
49 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -1.39711054 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524
53 0.43823701 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -1.44102859 -3.08407151 3.45836391 3.11630983
55 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -1.26309252 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119
59 0.39619906 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -18.81955514 0.46483260 2.33125503 1.49610976
61 -0.17990280 0.00000000 0.00000000 0.00000000 0.00000000
62 0.02523662 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891
64 -0.08045498 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.55645401 0.00000000 0.00000000 0.00000000 0.00000000
67 0.05643080 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891
69 -0.48821888 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -23.62742274 6.59370641 0.21799165 1.19278650
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.57705862
2 0.13693448
3 0.21349167
4 0.45602971
5 0.45602971
6 0.46924722
7 0.73890828
8 0.75646033
9 0.75646033
10 1.06275997
11 1.06496623
12 1.32498468
13 1.70188506
14 1.70188506
15 1.93293091
16 1.93293091
17 2.03301077
18 2.17773254
19 2.17773254
20 2.47052991
21 2.47052991
22 2.53132318
23 2.53132318
24 2.58347850
25 2.93776044
26 3.23850395
27 3.23850395
28 3.27740196
29 3.43687701
30 4.28246350
31 4.28246350
32 4.44877315
33 4.84044109
34 4.84044109
35 4.98348016
36 5.71692077
37 5.71692077
38 6.08647803
39 6.08647803
40 6.66022238
41 6.66022238
42 7.39622304
43 7.39622304
44 7.47440787
45 7.47440787
46 7.56996526
47 7.69765332
48 7.69765332
49 7.70367077
50 8.02375628
51 8.02375628
52 8.30317487
53 8.30317487
54 8.74477733
55 8.87617880
56 8.87617880
57 9.44279413
58 9.52191064
59 9.81773083
60 9.81773083
61 9.84288571
62 9.84288571
63 9.92686324
64 12.03962931
65 12.13003330
66 12.13003330
67 12.24953167
68 15.27182360
69 24.68579228
70 25.69592662
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.57705862
2 0.13693448
3 0.21349167
4 0.45602971
5 0.45602971
6 0.46924722
7 0.73890828
8 0.75646033
9 0.75646033
10 1.06275997
11 1.06496623
12 1.32498468
13 1.70188506
14 1.70188506
15 1.93293091
16 1.93293091
17 2.03301077
18 2.17773254
19 2.17773254
20 2.47052991
21 2.47052991
22 2.53132318
23 2.53132318
24 2.58347850
25 2.93776044
26 3.23850395
27 3.23850395
28 3.27740196
29 3.43687701
30 4.28246350
31 4.28246350
32 4.44877315
33 4.84044109
34 4.84044109
35 4.98348016
36 5.71692077
37 5.71692077
38 6.08647803
39 6.08647803
40 6.66022238
41 6.66022238
42 7.39622304
43 7.39622304
44 7.47440787
45 7.47440787
46 7.56996526
47 7.69765332
48 7.69765332
49 7.70367077
50 8.02375628
51 8.02375628
52 8.30317487
53 8.30317487
54 8.74477733
55 8.87617880
56 8.87617880
57 9.44279413
58 9.52191064
59 9.81773083
60 9.81773083
61 9.84288571
62 9.84288571
63 9.92686324
64 12.03962931
65 12.13003330
66 12.13003330
67 12.24953167
68 15.27182360
69 24.68579228
70 25.69592662
Total CPU time for UHF = 3.664 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.802 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 | 0.713993 | 19.428742 |
| 2 | 0.757618 | 20.615828 |
| 3 | 0.790550 | 21.511969 |
| 4 | 0.846642 | 23.038310 |
| 5 | 1.033088 | 28.111765 |
| 6 | 1.033088 | 28.111765 |
| 7 | 1.046306 | 28.471432 |
| 8 | 1.132967 | 30.829594 |
| 9 | 1.132967 | 30.829594 |
| 10 | 1.183593 | 32.207210 |
| 11 | 1.315967 | 35.809283 |
| 12 | 1.333519 | 36.286899 |
| 13 | 1.333519 | 36.286899 |
| 14 | 1.363166 | 37.093636 |
| 15 | 1.365280 | 37.151165 |
| 16 | 1.365280 | 37.151165 |
| 17 | 1.639819 | 44.621737 |
| 18 | 1.642025 | 44.681772 |
| 19 | 1.661934 | 45.223518 |
| 20 | 1.747391 | 47.548941 |
-------------------------------------------------------------
*** 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| -15.702565 -15.702565| -0.445422 -0.445422| 0.953618 0.953618| -16.127328 -16.127328|
| 2| 3.726177 3.726177| -0.266267 -0.266267| 0.990818 0.990818| 3.462355 3.462355|
| 3| 5.809404 5.809404| -0.243366 -0.243366| 0.993057 0.993057| 5.567728 5.567728|
| 4| 12.409201 12.409201| -0.581174 -0.581174| 0.984880 0.984880| 11.836814 11.836814|
| 5| 12.409201 12.409201| -0.581174 -0.581174| 0.984880 0.984880| 11.836814 11.836814|
| 6| 12.768867 12.768867| -0.747324 -0.747324| 0.975297 0.975297| 12.040005 12.040005|
| 7| 20.106718 20.106718| -0.891153 -0.891153| 0.932403 0.932403| 19.275805 19.275805|
| 8| 20.584334 20.584334| -0.658117 -0.658117| 0.973950 0.973950| 19.943361 19.943361|
| 9| 20.584334 20.584334| -0.658117 -0.658117| 0.973950 0.973950| 19.943361 19.943361|
| 10| 28.919172 28.919172| 1.424133 1.424133| 0.075738 0.075738| 29.027032 29.027032|
| 11| 28.979207 28.979207| -0.535666 -0.535666| 0.967275 0.967275| 28.461070 28.461070|
| 12| 36.054670 36.054670| 3.738070 3.738070| 0.046948 0.046948| 36.230163 36.230163|
| 13| 46.310651 46.310651| -1.307421 -1.307421| 0.907506 0.907506| 45.124159 45.124159|
| 14| 46.310651 46.310651| -1.307421 -1.307421| 0.907506 0.907506| 45.124159 45.124159|
| 15| 52.597729 52.597729| -0.741290 -0.741290| 0.896768 0.896768| 51.932964 51.932964|
| 16| 52.597729 52.597729| -0.741290 -0.741290| 0.896768 0.896768| 51.932964 51.932964|
| 17| 55.321041 55.321041| -1.668827 -1.668827| 0.646104 0.646104| 54.242805 54.242805|
| 18| 59.259121 59.259121| -1.626827 -1.626827| 0.834224 0.834224| 57.901983 57.901983|
| 19| 59.259121 59.259121| -1.626827 -1.626827| 0.834224 0.834224| 57.901983 57.901983|
| 20| 67.226543 67.226543| -1.267201 -1.267201| 0.855870 0.855870| 66.141984 66.141984|
| 21| 67.226543 67.226543| -1.267201 -1.267201| 0.855870 0.855870| 66.141984 66.141984|
| 22| 68.880812 68.880812| -1.539833 -1.539833| 0.869349 0.869349| 67.542159 67.542159|
| 23| 68.880812 68.880812| -1.539833 -1.539833| 0.869349 0.869349| 67.542159 67.542159|
| 24| 70.300031 70.300031| -1.991060 -1.991060| 0.795956 0.795956| 68.715234 68.715234|
| 25| 79.940533 79.940533| 1.712921 1.712921| 0.429418 0.429418| 80.676092 80.676092|
| 26| 88.124181 88.124181| 2.589248 2.589248| 0.069712 0.069712| 88.304683 88.304683|
| 27| 88.124181 88.124181| 2.589248 2.589248| 0.069712 0.069712| 88.304683 88.304683|
| 28| 89.182650 89.182650| -2.623540 -2.623540| 0.070629 0.070629| 88.997352 88.997352|
| 29| 93.522187 93.522187| 0.087908 0.087908| 0.320898 0.320898| 93.550397 93.550397|
| 30| 116.531767 116.531767| -0.239417 -0.239417| 0.598566 0.598566| 116.388460 116.388460|
| 31| 116.531767 116.531767| -0.239417 -0.239417| 0.598566 0.598566| 116.388460 116.388460|
| 32| 121.057284 121.057284| -6.547273 -6.547273| 0.055874 0.055874| 120.691462 120.691462|
| 33| 131.715111 131.715111| -2.430543 -2.430543| 0.365585 0.365585| 130.826542 130.826542|
| 34| 131.715111 131.715111| -2.430543 -2.430543| 0.365585 0.365585| 130.826542 130.826542|
| 35| 135.607402 135.607402| -1.403069 -1.403069| 0.302293 0.302293| 135.183265 135.183265|
| 36| 155.565338 155.565338| -0.658760 -0.658760| 0.930866 0.930866| 154.952121 154.952121|
| 37| 155.565338 155.565338| -0.658760 -0.658760| 0.930866 0.930866| 154.952121 154.952121|
| 38| 165.621503 165.621503| -0.116972 -0.116972| 0.561498 0.561498| 165.555823 165.555823|
| 39| 165.621503 165.621503| -0.116972 -0.116972| 0.561498 0.561498| 165.555823 165.555823|
| 40| 181.233882 181.233882| -2.087830 -2.087830| 0.736288 0.736288| 179.696638 179.696638|
| 41| 181.233882 181.233882| -2.087830 -2.087830| 0.736288 0.736288| 179.696638 179.696638|
| 42| 201.261480 201.261480| 4.225048 4.225048| 0.054393 0.054393| 201.491293 201.491293|
| 43| 201.261480 201.261480| 4.225048 4.225048| 0.054393 0.054393| 201.491293 201.491293|
| 44| 203.388998 203.388998| -1.658422 -1.658422| 0.817898 0.817898| 202.032578 202.032578|
| 45| 203.388998 203.388998| -1.658422 -1.658422| 0.817898 0.817898| 202.032578 202.032578|
| 46| 205.989247 205.989247| -1.623681 -1.623681| 0.768181 0.768181| 204.741966 204.741966|
| 47| 209.463816 209.463816| -0.890704 -0.890704| 0.772572 0.772572| 208.775684 208.775684|
| 48| 209.463816 209.463816| -0.890704 -0.890704| 0.772572 0.772572| 208.775684 208.775684|
| 49| 209.627559 209.627559| -0.604675 -0.604675| 0.677339 0.677339| 209.217990 209.217990|
| 50| 218.337529 218.337529| -4.641666 -4.641666| 0.141757 0.141757| 217.679541 217.679541|
| 51| 218.337529 218.337529| -4.641666 -4.641666| 0.141757 0.141757| 217.679541 217.679541|
| 52| 225.940897 225.940897| -2.209719 -2.209719| 0.201954 0.201954| 225.494636 225.494636|
| 53| 225.940897 225.940897| -2.209719 -2.209719| 0.201954 0.201954| 225.494636 225.494636|
| 54| 237.957512 237.957512| -3.664247 -3.664247| 0.088871 0.088871| 237.631868 237.631868|
| 55| 241.533128 241.533128| -3.044855 -3.044855| 0.597883 0.597883| 239.712661 239.712661|
| 56| 241.533128 241.533128| -3.044855 -3.044855| 0.597883 0.597883| 239.712661 239.712661|
| 57| 256.951516 256.951516| -2.727388 -2.727388| 0.886046 0.886046| 254.534924 254.534924|
| 58| 259.104386 259.104386| -3.276722 -3.276722| 0.558915 0.558915| 257.272977 257.272977|
| 59| 267.154063 267.154063| -2.234449 -2.234449| 0.561125 0.561125| 265.900258 265.900258|
| 60| 267.154063 267.154063| -2.234449 -2.234449| 0.561125 0.561125| 265.900258 265.900258|
| 61| 267.838563 267.838563| -2.868304 -2.868304| 0.675245 0.675245| 265.901756 265.901756|
| 62| 267.838563 267.838563| -2.868304 -2.868304| 0.675245 0.675245| 265.901756 265.901756|
| 63| 270.123708 270.123708| -18.121871 -18.121871| 0.018099 0.018099| 269.795718 269.795718|
| 64| 327.615001 327.615001| 3.610485 3.610485| 0.275240 0.275240| 328.608750 328.608750|
| 65| 330.075019 330.075019| -1.192487 -1.192487| 0.721899 0.721899| 329.214163 329.214163|
| 66| 330.075019 330.075019| -1.192487 -1.192487| 0.721899 0.721899| 329.214163 329.214163|
| 67| 333.326735 333.326735| 0.814751 0.814751| 0.159233 0.159233| 333.456470 333.456470|
| 68| 415.567487 415.567487| -1.205454 -1.205454| 0.199863 0.199863| 415.326562 415.326562|
| 69| 671.734623 671.734623| -1.609295 -1.609295| 0.815320 0.815320| 670.422532 670.422532|
| 70| 699.221778 699.221778| -3.934448 -3.934448| 0.621693 0.621693| 696.775757 696.775757|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -16.127328 eV
UG0W0 LUMO energy: 3.462355 eV
UG0W0 HOMO-LUMO gap : 19.589683 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.188204 au
RPA@UG0W0 correlation energy: -0.057445 au
GM@UG0W0 total energy : -1.237941 au
GM@UG0W0 correlation energy: -0.107182 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.367197 | 9.991937 |
| 2 | 0.486432 | 13.236480 |
| 3 | 0.499465 | 13.591130 |
| 4 | 0.581076 | 15.811894 |
| 5 | 0.609629 | 16.588851 |
| 6 | 0.609629 | 16.588851 |
| 7 | 0.676744 | 18.415130 |
| 8 | 0.730328 | 19.873241 |
| 9 | 0.730328 | 19.873241 |
| 10 | 0.801525 | 21.810598 |
| 11 | 0.935412 | 25.453845 |
| 12 | 0.961762 | 26.170873 |
| 13 | 0.961762 | 26.170873 |
| 14 | 0.987040 | 26.858721 |
| 15 | 0.997872 | 27.153474 |
| 16 | 0.997872 | 27.153474 |
| 17 | 1.248022 | 33.960406 |
| 18 | 1.302313 | 35.437744 |
| 19 | 1.324557 | 36.043035 |
| 20 | 1.358923 | 36.978176 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.261013 1.590155 0.515668
3 0.000000 0.000000 0.000002 0.000000 0.000000
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 -1.201129 0.194817 0.000000 1.480665 0.720914
9 0.194817 1.201129 -0.000000 1.480665 0.720914
10 0.000000 -0.000000 0.759645 0.577060 0.308352
11 -0.000000 -0.000000 0.000000 0.000000 0.000000
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 -0.000000 -0.000000 -0.000000 0.000000 0.000000
14 0.000000 -0.000000 -0.000000 0.000000 0.000000
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 0.000000 0.000000 0.000000
19 0.000000 0.000000 0.031154 0.000971 0.000857
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.991937 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.646923
1A -> 6A = -0.281295
1B -> 2B = 0.646923
1B -> 6B = -0.281295
-------------------------------------------------------------
Excitation n. 2: 13.236480 eV f = 0.5157 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = 0.706038
1B -> 2B = 0.706038
-------------------------------------------------------------
Excitation n. 3: 13.591130 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.700494
1B -> 3B = -0.700494
-------------------------------------------------------------
Excitation n. 4: 15.811894 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = 0.706993
1B -> 3B = -0.706993
-------------------------------------------------------------
Excitation n. 5: 16.588851 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.695592
1A -> 5A = -0.114336
1B -> 4B = 0.327383
1B -> 5B = 0.624293
-------------------------------------------------------------
Excitation n. 6: 16.588851 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = 0.114336
1A -> 5A = -0.695592
1B -> 4B = 0.624293
1B -> 5B = -0.327383
-------------------------------------------------------------
Excitation n. 7: 18.415130 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.285384
1A -> 6A = 0.640016
1B -> 2B = 0.285384
1B -> 6B = 0.640016
-------------------------------------------------------------
Excitation n. 8: 19.873241 eV f = 0.7209 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.584495
1A -> 5A = -0.397902
1B -> 4B = -0.561593
1B -> 5B = -0.429620
-------------------------------------------------------------
Excitation n. 9: 19.873241 eV f = 0.7209 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.397902
1A -> 5A = -0.584495
1B -> 4B = -0.429620
1B -> 5B = 0.561593
-------------------------------------------------------------
Excitation n. 10: 21.810598 eV f = 0.3084 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = -0.706422
1B -> 6B = 0.706422
-------------------------------------------------------------
Excitation n. 11: 25.453845 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.703127
1B -> 7B = 0.703127
-------------------------------------------------------------
Excitation n. 12: 26.170873 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.705533
1B -> 8B = -0.704763
-------------------------------------------------------------
Excitation n. 13: 26.170873 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = 0.705533
1B -> 9B = 0.704763
-------------------------------------------------------------
Excitation n. 14: 26.858721 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.704191
1B -> 7B = -0.704191
-------------------------------------------------------------
Excitation n. 15: 27.153474 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.583834
1A -> 9A = 0.398443
1B -> 8B = 0.541316
1B -> 9B = -0.454529
-------------------------------------------------------------
Excitation n. 16: 27.153474 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.398443
1A -> 9A = 0.583834
1B -> 8B = -0.454529
1B -> 9B = -0.541316
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Excitation n. 17: 33.960406 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.701376
1B -> 10B = 0.701376
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Excitation n. 18: 35.437744 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.702591
1B -> 11B = 0.702591
-------------------------------------------------------------
Excitation n. 19: 36.043035 eV f = 0.0009 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.706069
1B -> 11B = -0.706069
-------------------------------------------------------------
Excitation n. 20: 36.978176 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.704311
1B -> 10B = -0.704311
Thomas-Reiche-Kuhn sum rule = 2.266705
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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 = -1.1307590187
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.536 seconds
Total CPU time for QuAcK = 21.256 seconds
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