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sfBSE/output/H2/BSE/h2_bse_69.out

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BSE output H2
2021-01-18 09:35:59 +01:00
206 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.666416 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 7.3699318893
------------------
Nuclear repulsion energy = 0.1356864643
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.732 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7761215183 | -0.3859313241 | 1.000000 |
| 2 | -0.8705531063 | -0.4227534146 | 0.099385 |
| 3 | -0.9747839663 | -0.5492678705 | 0.059663 |
| 4 | -0.9971604075 | -0.5989975590 | 0.017047 |
| 5 | -0.9995821529 | -0.6150721601 | 0.006424 |
| 6 | -0.9998579496 | -0.6210814404 | 0.002582 |
| 7 | -0.9998938713 | -0.6234320372 | 0.001030 |
| 8 | -0.9998989877 | -0.6243592274 | 0.000409 |
| 9 | -0.9998997503 | -0.6247251546 | 0.000162 |
| 10 | -0.9998998664 | -0.6248694556 | 0.000064 |
| 11 | -0.9998998842 | -0.6249263110 | 0.000025 |
| 12 | -0.9998998869 | -0.6249486971 | 0.000010 |
| 13 | -0.9998998873 | -0.6249575070 | 0.000004 |
| 14 | -0.9998998874 | -0.6249609728 | 0.000002 |
| 15 | -0.9998998874 | -0.6249623359 | 0.000001 |
| 16 | -0.9998998874 | -0.6249628719 | 0.000000 |
| 17 | -0.9998998874 | -0.6249630827 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2712934607 au
One-electron a energy: -0.6356467304 au
One-electron b energy: -0.6356467304 au
Kinetic energy: 0.9997840851 au
Kinetic a energy: 0.4998920425 au
Kinetic b energy: 0.4998920425 au
Potential energy: -2.2710775458 au
Potential a energy: -1.1355387729 au
Potential b energy: -1.1355387729 au
-------------------------------------------------
Two-electron energy: 0.1357071090 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1357071090 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7606701917 au
Hartree aa energy: 0.3124815413 au
Hartree ab energy: 0.1357071090 au
Hartree bb energy: 0.3124815413 au
Exchange energy: -0.6249630827 au
Exchange a energy: -0.3124815413 au
Exchange b energy: -0.3124815413 au
-------------------------------------------------
Electronic energy: -1.1355863517 au
Nuclear repulsion: 0.1356864643 au
UHF energy: -0.9998998874 au
-------------------------------------------------
UHF HOMO a energy: -13.604050 eV
UHF LUMO a energy: 1.238362 eV
UHF HOMOa-LUMOa gap: 14.842412 eV
-------------------------------------------------
UHF HOMO b energy: -13.604050 eV
UHF LUMO b energy: 1.238362 eV
UHF HOMOb-LUMOb gap : 14.842412 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235755
<S**2> (exact) : 0.000000
<S**2> : 0.999650
-------------------------------------------------
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 -0.00288226 -0.72353947 -0.11474913 -0.01940174 0.00000000
2 0.00015907 -0.02137194 0.03237925 0.35175020 0.00000000
3 0.00234502 0.78629161 -0.21164833 -2.92018424 0.00000000
4 -0.00077243 -0.87364620 0.05107606 1.77285198 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02303387
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00572861
7 0.00017077 -0.00132163 0.07957203 -0.01509898 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08386732
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02085811
10 -0.00072073 0.00479721 -0.28950354 0.05500701 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.03983435
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990695
13 0.00005993 -0.00217060 0.13543126 -0.03182346 0.00000000
14 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005056
17 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00001258
19 -0.00006254 -0.00896249 0.00115167 0.02525369 0.00000000
20 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00020403
23 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005074
25 -0.00021203 -0.07996194 0.02736294 0.31891107 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.03387118
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376728
28 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01514765
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01515790
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00842389
33 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376983
35 0.00027657 -0.00194301 0.11690294 -0.02181054 0.00000000
36 -1.01080397 0.03137270 0.06219563 -0.05630361 0.00000000
37 0.00495844 -0.00874801 0.23137786 -0.05984215 0.00000000
38 0.00755198 0.11646624 -2.51225801 0.59780658 0.00000000
39 0.00271432 -0.08299229 1.94614502 -0.46852023 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.70926434
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.17639665
42 -0.00001063 0.02231619 -0.00236858 -0.18714905 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.56028413
44 0.00000000 0.00000000 0.00000000 0.00000000 0.63675209
45 0.00003893 -0.08021662 0.00857089 0.67592515 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 1.45280366
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.36131762
48 -0.00000440 0.04017515 -0.00388075 -0.35870010 0.00000000
49 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000094
52 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000023
54 -0.00071914 -0.00098535 0.02322079 -0.00611251 0.00000000
55 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000320
58 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000080
60 -0.00093656 -0.01366664 0.26635680 -0.05936070 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 1.03218269
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480315
63 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.46160613
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.46160641
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.25670764
68 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480321
70 -0.00001651 0.03270747 -0.00349463 -0.27338020 0.00000000
6 7 8 9 10
1 0.00000000 -0.06946329 0.00000000 0.00000000 -0.05046280
2 0.00000000 0.08766268 0.00000000 0.00000000 0.03407842
3 0.00000000 -0.70876533 0.00000000 0.00000000 -0.25239261
4 0.00000000 0.57092514 0.00000000 0.00000000 0.25374939
5 -0.00572861 0.00000000 0.06373505 0.79280082 0.00000000
6 -0.02303387 0.00000000 0.79280082 -0.06373505 0.00000000
7 0.00000000 -0.29466585 0.00000000 0.00000000 0.72612317
8 0.02085811 0.00000000 -0.23214176 -2.88761322 0.00000000
9 0.08386732 0.00000000 -2.88761322 0.23214176 0.00000000
10 0.00000000 1.07307392 0.00000000 0.00000000 -2.64475702
11 -0.00990695 0.00000000 0.12420903 1.54503712 0.00000000
12 -0.03983435 0.00000000 1.54503712 -0.12420903 0.00000000
13 0.00000000 -0.51945537 0.00000000 0.00000000 1.44870236
14 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00001258 0.00000000 0.00000012 0.00000147 0.00000000
17 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
18 0.00005056 0.00000000 0.00000147 -0.00000012 0.00000000
19 0.00000000 0.00512049 0.00000000 0.00000000 0.00142241
20 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00005074 0.00000000 -0.00000055 -0.00000686 0.00000000
23 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
24 -0.00020403 0.00000000 -0.00000686 0.00000055 0.00000000
25 0.00000000 0.06507863 0.00000000 0.00000000 0.01828192
26 -0.00842389 0.00000000 0.09297226 1.15648269 0.00000000
27 -0.01514765 0.00000000 0.51719478 -0.04157846 0.00000000
28 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
29 -0.00376728 0.00000000 0.04157846 0.51719478 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00376983 0.00000000 0.04157845 0.51719462 0.00000000
32 -0.03387118 0.00000000 1.15648269 -0.09297226 0.00000000
33 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
34 -0.01515790 0.00000000 0.51719462 -0.04157845 0.00000000
35 0.00000000 -0.43275927 0.00000000 0.00000000 1.05753095
36 0.00000000 -0.02271194 0.00000000 0.00000000 0.14047549
37 0.00000000 -0.00836434 0.00000000 0.00000000 -0.00653645
38 0.00000000 0.04833052 0.00000000 0.00000000 0.13233250
39 0.00000000 -0.01845137 0.00000000 0.00000000 -0.34582969
40 -0.17639665 0.00000000 -0.00117251 -0.01458484 0.00000000
41 -0.70926434 0.00000000 -0.01458484 0.00117251 0.00000000
42 0.00000000 0.67534549 0.00000000 0.00000000 0.17912582
43 0.63675209 0.00000000 0.00421854 0.05247446 0.00000000
44 2.56028413 0.00000000 0.05247446 -0.00421854 0.00000000
45 0.00000000 -2.43796205 0.00000000 0.00000000 -0.64417208
46 -0.36131762 0.00000000 -0.00290020 -0.03607559 0.00000000
47 -1.45280366 0.00000000 -0.03607559 0.00290020 0.00000000
48 0.00000000 1.37954998 0.00000000 0.00000000 0.44483456
49 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000023 0.00000000 0.00000456 0.00005674 0.00000000
52 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
53 -0.00000094 0.00000000 0.00005674 -0.00000456 0.00000000
54 0.00000000 -0.00060736 0.00000000 0.00000000 -0.00011043
55 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000080 0.00000000 -0.00001929 -0.00023990 0.00000000
58 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
59 0.00000320 0.00000000 -0.00023990 0.00001929 0.00000000
60 0.00000000 -0.00526630 0.00000000 0.00000000 0.00504006
61 -0.25670764 0.00000000 -0.00168108 -0.02091094 0.00000000
62 -0.46160613 0.00000000 -0.00935166 0.00075180 0.00000000
63 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
64 -0.11480315 0.00000000 -0.00075180 -0.00935166 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.11480321 0.00000000 -0.00075087 -0.00934002 0.00000000
67 -1.03218269 0.00000000 -0.02091094 0.00168108 0.00000000
68 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
69 -0.46160641 0.00000000 -0.00934002 0.00075087 0.00000000
70 0.00000000 0.98312658 0.00000000 0.00000000 0.25680944
11 12 13 14 15
1 0.02501431 2.99219228 -0.10331163 0.00000000 0.00000000
2 0.02626035 1.28697281 -0.12755689 0.00000000 0.00000000
3 -0.17222808 -6.69529261 0.44238813 0.00000000 0.00000000
4 0.14368549 0.59805069 -0.15995412 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.08832618 0.00015747
6 0.00000000 0.00000000 0.00000000 0.00015747 -0.08832618
7 -0.00323472 -0.01156605 0.89464292 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.33237917 -0.00059258
9 0.00000000 0.00000000 0.00000000 -0.00059258 0.33237917
10 0.01552845 0.04301718 -3.36629619 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.05839030 0.00010410
12 0.00000000 0.00000000 0.00000000 0.00010410 -0.05839030
13 0.10062172 0.00587405 0.58931088 0.00000000 0.00000000
14 -0.00058695 0.06287410 0.00056283 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00026401 -0.00000047
17 -0.00058695 0.06287410 0.00056283 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00000047 0.00026401
19 0.00376125 0.06345416 -0.00282237 0.00000000 0.00000000
20 0.02574514 1.00266818 -0.05625522 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00161236 0.00000287
23 0.02574514 1.00266818 -0.05625522 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000287 -0.00161236
25 0.00274899 0.99962324 -0.03566575 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.13087068 0.00023332
27 0.00000000 0.00000000 0.00000000 0.00010434 -0.05852715
28 -0.00342034 -0.00797190 0.59282078 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.05852715 0.00010434
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.05854521 0.00010438
32 0.00000000 0.00000000 0.00000000 0.00023332 -0.13087068
33 -0.00342034 -0.00797190 0.59282078 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00010438 -0.05854521
35 -0.00836221 -0.01791568 1.32582305 0.00000000 0.00000000
36 -2.89775291 -0.01720425 -0.02208796 0.00000000 0.00000000
37 -1.31376372 -0.02142101 -0.02166134 0.00000000 0.00000000
38 6.78990414 0.14091936 0.07977125 0.00000000 0.00000000
39 -0.73688536 -0.12719758 -0.02183642 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 2.25200893 0.00401495
41 0.00000000 0.00000000 0.00000000 0.00401495 -2.25200893
42 -0.01405548 -0.04504102 -2.07918235 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -8.55149292 -0.01524586
44 0.00000000 0.00000000 0.00000000 -0.01524586 8.55149292
45 0.05287490 0.17350905 7.89192300 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.63261906 0.00291068
47 0.00000000 0.00000000 0.00000000 0.00291068 -1.63261906
48 0.00643624 0.04945742 -1.50596652 0.00000000 0.00000000
49 -0.06031980 0.00102367 -0.00069627 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00001298 0.00000002
52 -0.06031980 0.00102367 -0.00069627 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000002 -0.00001298
54 -0.06095681 -0.00392867 0.00062818 0.00000000 0.00000000
55 -0.97210940 -0.02364718 -0.00564802 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00008740 -0.00000016
58 -0.97210940 -0.02364718 -0.00564802 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00000016 0.00008740
60 -0.96874704 0.00394562 -0.01475673 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.32799692 0.00593325
62 0.00000000 0.00000000 0.00000000 0.00265343 -1.48832547
63 -0.00969944 -0.03098696 -1.37452498 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.48832547 0.00265343
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.48832634 0.00265343
67 0.00000000 0.00000000 0.00000000 0.00593325 -3.32799692
68 -0.00969944 -0.03098696 -1.37452498 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00265343 -1.48832634
70 -0.02179296 -0.07005862 -3.07344422 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.04694709 0.00000000 0.00000000
2 0.00000000 0.00000000 0.08715379 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.26564381 0.00000000 0.00000000
4 0.00000000 0.00000000 0.11840866 0.00000000 0.00000000
5 2.27745018 -0.18083519 0.00000000 0.00000000 0.00000000
6 0.18083519 2.27745018 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 2.10273191 0.00000000 0.00000000
8 -8.60373084 0.68315757 0.00000000 0.00000000 0.00000000
9 -0.68315757 -8.60373084 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.95354150 0.00000000 0.00000000
11 1.59131370 -0.12635425 0.00000000 0.00000000 0.00000000
12 0.12635425 1.59131370 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.50074050 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00276839 0.00000218 -0.00000000
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000252
16 0.00000983 -0.00000078 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00276839 -0.00000218 0.00000000
18 0.00000078 0.00000983 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00401508 0.00000000 0.00000000
20 0.00000000 0.00000000 0.04114307 -0.00001530 0.00000001
21 0.00000000 0.00000000 0.00000000 0.00000002 0.00001767
22 -0.00005681 0.00000451 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.04114307 0.00001530 -0.00000001
24 -0.00000451 -0.00005681 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.00315400 0.00000000 0.00000000
26 3.36222585 -0.26696907 0.00000000 0.00000000 0.00000000
27 0.11939220 1.50363311 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.38674063 -0.00000003 0.00000000
29 1.50363311 -0.11939220 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
31 1.50363265 -0.11939216 0.00000000 0.00000000 0.00000000
32 0.26696907 3.36222585 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.38674063 0.00000003 0.00000000
34 0.11939216 1.50363265 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.10050118 0.00000000 0.00000000
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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28 0.00000000 0.00000002 0.00000000 0.00000000 0.00198155
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33 -0.00000000 -0.00000002 0.00000000 0.00000000 0.00198155
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00448675
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02376791
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01157646
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00379224
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01241727
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265413
46 0.00000000 0.00000000 -0.00000081 0.00000061 0.00000000
47 0.00000000 0.00000000 -0.00000061 -0.00000081 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00348641
49 0.03785541 1.05882382 -0.00000000 0.00000001 -0.61136644
50 -1.22262444 0.04371167 -0.00000000 -0.00000001 0.00000000
51 0.00000001 0.00000001 0.97866765 -0.73411904 0.00000000
52 -0.03785541 -1.05882382 0.00000000 -0.00000001 -0.61136644
53 -0.00000001 -0.00000001 0.73411904 0.97866765 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22377625
55 -0.01835976 -0.51352641 0.00000000 -0.00000001 0.29628720
56 0.59296923 -0.02120003 0.00000000 0.00000001 0.00000000
57 -0.00000000 -0.00000000 -0.47465084 0.35604551 0.00000000
58 0.01835976 0.51352641 -0.00000000 0.00000001 0.29628720
59 0.00000001 0.00000001 -0.35604551 -0.47465084 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59418982
61 0.00000000 0.00000000 -0.00000651 0.00000488 0.00000000
62 0.00000000 0.00000000 -0.00000218 -0.00000291 0.00000000
63 -0.00000003 -0.00000098 0.00000000 0.00000000 0.00196392
64 0.00000000 0.00000000 -0.00000291 0.00000218 0.00000000
65 0.00000113 -0.00000004 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000458 0.00000344 0.00000000
67 0.00000000 0.00000000 -0.00000488 -0.00000651 0.00000000
68 0.00000003 0.00000098 0.00000000 0.00000000 0.00196392
69 0.00000000 0.00000000 -0.00000344 -0.00000458 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00462497
61 62 63 64 65
1 -14.76539893 -0.24414245 0.00000000 0.00000000 0.41636110
2 3.34582499 0.04780565 0.00000000 0.00000000 -0.08925998
3 9.75498954 0.18530227 0.00000000 0.00000000 -0.27385003
4 3.90942863 0.04172664 0.00000000 0.00000000 -0.12539377
5 0.00000000 0.00000000 -1.24844707 0.57630388 0.00000000
6 0.00000000 0.00000000 -0.57630388 -1.24844707 0.00000000
7 0.02600566 0.96173235 0.00000000 0.00000000 -0.83261010
8 0.00000000 0.00000000 8.24491849 -3.80599117 0.00000000
9 0.00000000 0.00000000 3.80599117 8.24491849 0.00000000
10 -0.18652080 -6.47340550 0.00000000 0.00000000 5.39344972
11 0.00000000 0.00000000 -0.61045998 0.28179846 0.00000000
12 0.00000000 0.00000000 -0.28179846 -0.61045998 0.00000000
13 0.01163948 0.45981542 0.00000000 0.00000000 -0.41913320
14 0.58346653 0.00700314 0.00000000 0.00000000 -0.02218759
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00000465 0.00000215 0.00000000
17 0.58346653 0.00700314 0.00000000 0.00000000 -0.02218759
18 0.00000000 0.00000000 -0.00000215 -0.00000465 0.00000000
19 0.58447561 0.01715290 0.00000000 0.00000000 -0.01037340
20 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000372 -0.00000172 0.00000000
23 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
24 0.00000000 0.00000000 0.00000172 0.00000372 0.00000000
25 -0.96606207 -0.02457385 0.00000000 0.00000000 0.02179771
26 0.00000000 0.00000000 -4.62241097 2.13378159 0.00000000
27 0.00000000 0.00000000 -0.95425614 -2.06720503 0.00000000
28 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
29 0.00000000 0.00000000 -2.06720503 0.95425614 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -2.06720461 0.95425595 0.00000000
32 0.00000000 0.00000000 -2.13378159 -4.62241097 0.00000000
33 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
34 0.00000000 0.00000000 -0.95425595 -2.06720461 0.00000000
35 0.10651342 3.64564675 0.00000000 0.00000000 -3.00894519
36 -0.24043403 10.02432265 0.00000000 0.00000000 10.69619659
37 0.06518775 -2.31101829 0.00000000 0.00000000 -2.37469038
38 0.12531414 -6.53599449 0.00000000 0.00000000 -7.12516130
39 0.09788607 -2.68914168 0.00000000 0.00000000 -2.80222522
40 0.00000000 0.00000000 -0.03518117 0.01624021 0.00000000
41 0.00000000 0.00000000 -0.01624021 -0.03518117 0.00000000
42 0.13258575 -0.19290557 0.00000000 0.00000000 0.47615910
43 0.00000000 0.00000000 0.24423071 -0.11274095 0.00000000
44 0.00000000 0.00000000 0.11274095 0.24423071 0.00000000
45 -1.06719277 1.35911147 0.00000000 0.00000000 -3.26551671
46 0.00000000 0.00000000 -0.01704015 0.00786602 0.00000000
47 0.00000000 0.00000000 -0.00786602 -0.01704015 0.00000000
48 0.04875000 -0.09343714 0.00000000 0.00000000 0.23135522
49 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00018266 -0.00008432 0.00000000
52 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
53 0.00000000 0.00000000 0.00008432 0.00018266 0.00000000
54 -0.00319389 -0.38685329 0.00000000 0.00000000 -0.43606287
55 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00014371 0.00006634 0.00000000
58 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
59 0.00000000 0.00000000 -0.00006634 -0.00014371 0.00000000
60 -0.00233633 0.63617709 0.00000000 0.00000000 0.70718079
61 0.00000000 0.00000000 -0.13824302 0.06381527 0.00000000
62 0.00000000 0.00000000 -0.02853906 -0.06182416 0.00000000
63 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
64 0.00000000 0.00000000 -0.06182416 0.02853906 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.06180570 0.02853054 0.00000000
67 0.00000000 0.00000000 -0.06381527 -0.13824302 0.00000000
68 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
69 0.00000000 0.00000000 -0.02853054 -0.06180570 0.00000000
70 0.62345432 -0.77141494 0.00000000 0.00000000 1.84370591
66 67 68 69 70
1 0.00000000 0.00000000 -1.92775905 59.61409742 48.10773091
2 0.00000000 0.00000000 0.35622397 -28.90792083 -23.29866425
3 0.00000000 0.00000000 1.40774323 -35.09883118 -28.43009192
4 0.00000000 0.00000000 0.44556039 -16.80561803 -13.45509276
5 -0.04375512 0.01500611 0.00000000 0.00000000 0.00000000
6 -0.01500611 -0.04375512 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.56271439 -0.05652456 0.10753750
8 0.27863816 -0.09556083 0.00000000 0.00000000 0.00000000
9 0.09556083 0.27863816 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 3.52535563 0.20980003 -0.40055228
11 -0.02168359 0.00743653 0.00000000 0.00000000 0.00000000
12 -0.00743653 -0.02168359 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.28394313 -0.04987662 0.08826495
14 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00018150 -0.00006225 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
18 0.00006225 0.00018150 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.09990126 3.86835963 3.10962333
20 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00014573 0.00004998 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
24 -0.00004998 -0.00014573 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.15327645 3.59203568 2.92700357
26 -0.15494470 0.05313932 0.00000000 0.00000000 0.00000000
27 -0.02376463 -0.06929338 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
29 -0.06929338 0.02376463 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06931265 0.02377124 0.00000000 0.00000000 0.00000000
32 -0.05313932 -0.15494470 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
34 -0.02377124 -0.06931265 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -1.95242158 -0.09268685 0.17882615
36 0.00000000 0.00000000 2.56274324 48.00531928 -59.69980936
37 0.00000000 0.00000000 -0.52865335 -23.28435463 28.91981913
38 0.00000000 0.00000000 -1.77324544 -28.24077446 35.25191474
39 0.00000000 0.00000000 -0.63736433 -13.55589784 16.72557203
40 1.28376312 -0.44027517 0.00000000 0.00000000 0.00000000
41 0.44027517 1.28376312 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.26643132 0.07815513 0.09305261
43 -8.53950113 2.92867919 0.00000000 0.00000000 0.00000000
44 -2.92867919 -8.53950113 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.29572485 -0.29041218 -0.34678796
46 0.63149608 -0.21657582 0.00000000 0.00000000 0.00000000
47 0.21657582 0.63149608 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.62971260 0.06754559 0.07563007
49 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000673 -0.00000231 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
53 0.00000231 0.00000673 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11780862 3.11746383 -3.86187271
55 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000530 0.00000182 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
59 -0.00000182 -0.00000530 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.18375784 2.88621269 -3.62445320
61 4.79040754 -1.64290240 0.00000000 0.00000000 0.00000000
62 0.73472829 2.14233538 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
64 2.14233538 -0.73472829 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 2.14233613 -0.73472855 0.00000000 0.00000000 0.00000000
67 1.64290240 4.79040754 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
69 0.73472855 2.14233613 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.63747518 0.12870634 0.15503905
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993962
2 0.04550898
3 0.24179406
4 0.35158641
5 0.47831575
6 0.47831575
7 0.48533368
8 0.54472048
9 0.54472048
10 0.56059973
11 1.12654003
12 1.22051887
13 1.82111748
14 1.82544869
15 1.82544869
16 1.89452957
17 1.89452957
18 1.91850486
19 2.06814818
20 2.06814818
21 2.06815003
22 2.06815003
23 2.06988296
24 2.11293536
25 2.11293536
26 2.11293544
27 2.11293544
28 2.11443071
29 3.05764616
30 3.13316242
31 4.42094673
32 4.43064393
33 4.43064393
34 4.47914545
35 4.47914545
36 4.50775859
37 6.05501883
38 6.05501883
39 6.05501974
40 6.05501974
41 6.05502017
42 6.05502017
43 6.05507082
44 6.08672448
45 6.08672448
46 6.08672537
47 6.08672537
48 6.08672565
49 6.08672565
50 6.08677520
51 8.12086152
52 8.12086152
53 8.12086237
54 8.12086237
55 8.12158858
56 8.16500771
57 8.16500771
58 8.16500829
59 8.16500829
60 8.16571826
61 9.63786313
62 9.68569498
63 9.70014296
64 9.70014296
65 9.71282401
66 9.74327306
67 9.74327306
68 9.75792382
69 22.39908073
70 22.45543607
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993962
2 0.04550898
3 0.24179406
4 0.35158641
5 0.47831575
6 0.47831575
7 0.48533368
8 0.54472048
9 0.54472048
10 0.56059973
11 1.12654003
12 1.22051887
13 1.82111748
14 1.82544869
15 1.82544869
16 1.89452957
17 1.89452957
18 1.91850486
19 2.06814818
20 2.06814818
21 2.06815003
22 2.06815003
23 2.06988296
24 2.11293536
25 2.11293536
26 2.11293544
27 2.11293544
28 2.11443071
29 3.05764616
30 3.13316242
31 4.42094673
32 4.43064393
33 4.43064393
34 4.47914545
35 4.47914545
36 4.50775859
37 6.05501883
38 6.05501883
39 6.05501974
40 6.05501974
41 6.05502017
42 6.05502017
43 6.05507082
44 6.08672448
45 6.08672448
46 6.08672537
47 6.08672537
48 6.08672565
49 6.08672565
50 6.08677520
51 8.12086152
52 8.12086152
53 8.12086237
54 8.12086237
55 8.12158858
56 8.16500771
57 8.16500771
58 8.16500829
59 8.16500829
60 8.16571826
61 9.63786313
62 9.68569498
63 9.70014296
64 9.70014296
65 9.71282401
66 9.74327306
67 9.74327306
68 9.75792382
69 22.39908073
70 22.45543608
Total CPU time for UHF = 1.488 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.843 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 | 0.546372 | 14.867544 |
| 2 | 0.546398 | 14.868240 |
| 3 | 0.784715 | 21.353170 |
| 4 | 0.784857 | 21.357046 |
| 5 | 0.856216 | 23.298819 |
| 6 | 0.856753 | 23.313436 |
| 7 | 1.027419 | 27.957493 |
| 8 | 1.033267 | 28.116615 |
| 9 | 1.038977 | 28.272004 |
| 10 | 1.038977 | 28.272004 |
| 11 | 1.043031 | 28.382326 |
| 12 | 1.043031 | 28.382326 |
| 13 | 1.045476 | 28.448862 |
| 14 | 1.045476 | 28.448862 |
| 15 | 1.045549 | 28.450828 |
| 16 | 1.045549 | 28.450828 |
| 17 | 1.076596 | 29.295681 |
| 18 | 1.078210 | 29.339596 |
| 19 | 1.703174 | 46.345727 |
| 20 | 1.703217 | 46.346892 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.604050 -13.604050| 0.011921 0.011921| 0.964472 0.964472| -13.592552 -13.592552|
| 2| 1.238362 1.238362| -0.733480 -0.733480| 0.983005 0.983005| 0.517348 0.517348|
| 3| 6.579551 6.579551| -0.195320 -0.195320| 0.993164 0.993164| 6.385566 6.385566|
| 4| 9.567153 9.567153| -0.910138 -0.910138| 0.971674 0.971674| 8.682796 8.682796|
| 5| 13.015635 13.015635| -0.283030 -0.283030| 0.990794 0.990794| 12.735210 12.735210|
| 6| 13.015635 13.015635| -0.283030 -0.283030| 0.990794 0.990794| 12.735210 12.735210|
| 7| 13.206602 13.206602| -0.358099 -0.358099| 0.987640 0.987640| 12.852930 12.852930|
| 8| 14.822599 14.822599| -0.565448 -0.565448| 0.978760 0.978760| 14.269161 14.269161|
| 9| 14.822599 14.822599| -0.565448 -0.565448| 0.978760 0.978760| 14.269161 14.269161|
| 10| 15.254696 15.254696| -0.578031 -0.578031| 0.965554 0.965554| 14.696576 14.696576|
| 11| 30.654716 30.654716| -0.544805 -0.544805| 0.628001 0.628001| 30.312578 30.312578|
| 12| 33.212010 33.212010| -0.372002 -0.372002| 0.442098 0.442098| 33.047549 33.047549|
| 13| 49.555131 49.555131| -0.838341 -0.838341| 0.940516 0.940516| 48.766658 48.766658|
| 14| 49.672989 49.672989| -0.844763 -0.844763| 0.948067 0.948067| 48.872097 48.872097|
| 15| 49.672989 49.672989| -0.844763 -0.844763| 0.948067 0.948067| 48.872097 48.872097|
| 16| 51.552775 51.552775| -1.040442 -1.040442| 0.932738 0.932738| 50.582315 50.582315|
| 17| 51.552775 51.552775| -1.040442 -1.040442| 0.932738 0.932738| 50.582315 50.582315|
| 18| 52.205176 52.205176| -0.991145 -0.991145| 0.649154 0.649154| 51.561771 51.561771|
| 19| 56.277179 56.277179| -0.556173 -0.556173| 0.955716 0.955716| 55.745635 55.745635|
| 20| 56.277179 56.277179| -0.556173 -0.556173| 0.955716 0.955716| 55.745635 55.745635|
| 21| 56.277229 56.277229| -0.555430 -0.555430| 0.953592 0.953592| 55.747575 55.747575|
| 22| 56.277229 56.277229| -0.555430 -0.555430| 0.953592 0.953592| 55.747575 55.747575|
| 23| 56.324384 56.324384| -0.552650 -0.552650| 0.918585 0.918585| 55.816728 55.816728|
| 24| 57.495900 57.495900| -0.665276 -0.665276| 0.942275 0.942275| 56.869027 56.869027|
| 25| 57.495900 57.495900| -0.665276 -0.665276| 0.942275 0.942275| 56.869027 56.869027|
| 26| 57.495902 57.495902| -0.656051 -0.656051| 0.950958 0.950958| 56.872025 56.872025|
| 27| 57.495902 57.495902| -0.656051 -0.656051| 0.950958 0.950958| 56.872025 56.872025|
| 28| 57.536590 57.536590| -0.667253 -0.667253| 0.939111 0.939111| 56.909966 56.909966|
| 29| 83.202790 83.202790| 0.458988 0.458988| 0.724198 0.724198| 83.535188 83.535188|
| 30| 85.257692 85.257692| 0.278087 0.278087| 0.716780 0.716780| 85.457019 85.457019|
| 31| 120.300088 120.300088| -0.689339 -0.689339| 0.816751 0.816751| 119.737070 119.737070|
| 32| 120.563962 120.563962| -0.800725 -0.800725| 0.589553 0.589553| 120.091893 120.091893|
| 33| 120.563962 120.563962| -0.800725 -0.800725| 0.589553 0.589553| 120.091893 120.091893|
| 34| 121.883756 121.883756| -0.765361 -0.765361| 0.848526 0.848526| 121.234327 121.234327|
| 35| 121.883756 121.883756| -0.765361 -0.765361| 0.848526 0.848526| 121.234327 121.234327|
| 36| 122.662359 122.662359| -0.721048 -0.721048| 0.801240 0.801240| 122.084627 122.084627|
| 37| 164.765455 164.765455| -0.762161 -0.762161| 0.959942 0.959942| 164.033824 164.033824|
| 38| 164.765455 164.765455| -0.762161 -0.762161| 0.959942 0.959942| 164.033824 164.033824|
| 39| 164.765479 164.765479| -0.761785 -0.761785| 0.959928 0.959928| 164.034221 164.034221|
| 40| 164.765479 164.765479| -0.761785 -0.761785| 0.959928 0.959928| 164.034221 164.034221|
| 41| 164.765491 164.765491| -0.761317 -0.761317| 0.959896 0.959896| 164.034706 164.034706|
| 42| 164.765491 164.765491| -0.761317 -0.761317| 0.959896 0.959896| 164.034706 164.034706|
| 43| 164.766869 164.766869| -0.761132 -0.761132| 0.959879 0.959879| 164.036275 164.036275|
| 44| 165.628209 165.628209| -0.800551 -0.800551| 0.957825 0.957825| 164.861422 164.861422|
| 45| 165.628209 165.628209| -0.800551 -0.800551| 0.957825 0.957825| 164.861422 164.861422|
| 46| 165.628234 165.628234| -0.800172 -0.800172| 0.957810 0.957810| 164.861820 164.861820|
| 47| 165.628234 165.628234| -0.800172 -0.800172| 0.957810 0.957810| 164.861820 164.861820|
| 48| 165.628241 165.628241| -0.799887 -0.799887| 0.957403 0.957403| 164.862427 164.862427|
| 49| 165.628241 165.628241| -0.799887 -0.799887| 0.957403 0.957403| 164.862427 164.862427|
| 50| 165.629590 165.629590| -0.799208 -0.799208| 0.956663 0.956663| 164.865017 164.865017|
| 51| 220.979898 220.979898| -2.227848 -2.227848| 0.867946 0.867946| 219.046246 219.046246|
| 52| 220.979898 220.979898| -2.227848 -2.227848| 0.867946 0.867946| 219.046246 219.046246|
| 53| 220.979921 220.979921| -2.213390 -2.213390| 0.849251 0.849251| 219.100198 219.100198|
| 54| 220.979921 220.979921| -2.213390 -2.213390| 0.849251 0.849251| 219.100198 219.100198|
| 55| 220.999682 220.999682| -2.221616 -2.221616| 0.862445 0.862445| 219.083660 219.083660|
| 56| 222.181177 222.181177| -2.321834 -2.321834| 0.861499 0.861499| 220.180918 220.180918|
| 57| 222.181177 222.181177| -2.321834 -2.321834| 0.861499 0.861499| 220.180918 220.180918|
| 58| 222.181192 222.181192| -2.313180 -2.313180| 0.860397 0.860397| 220.190939 220.190939|
| 59| 222.181192 222.181192| -2.313180 -2.313180| 0.860397 0.860397| 220.190939 220.190939|
| 60| 222.200512 222.200512| -2.308837 -2.308837| 0.854614 0.854614| 220.227346 220.227346|
| 61| 262.259614 262.259614| -2.746146 -2.746146| 0.890565 0.890565| 259.813992 259.813992|
| 62| 263.561185 263.561185| -2.201690 -2.201690| 0.910246 0.910246| 261.557104 261.557104|
| 63| 263.954335 263.954335| -1.704326 -1.704326| 0.928827 0.928827| 262.371310 262.371310|
| 64| 263.954335 263.954335| -1.704326 -1.704326| 0.928827 0.928827| 262.371310 262.371310|
| 65| 264.299404 264.299404| -2.371729 -2.371729| 0.904892 0.904892| 262.153246 262.153246|
| 66| 265.127964 265.127964| -1.772439 -1.772439| 0.925914 0.925914| 263.486838 263.486838|
| 67| 265.127964 265.127964| -1.772439 -1.772439| 0.925914 0.925914| 263.486838 263.486838|
| 68| 265.526632 265.526632| -1.860023 -1.860023| 0.921956 0.921956| 263.811772 263.811772|
| 69| 609.510032 609.510032| -0.956046 -0.956046| 0.966078 0.966078| 608.586417 608.586417|
| 70| 611.043539 611.043539| -1.013388 -1.013388| 0.961859 0.961859| 610.068803 610.068803|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.592552 eV
UG0W0 LUMO energy: 0.517348 eV
UG0W0 HOMO-LUMO gap : 14.109900 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028193 au
RPA@UG0W0 correlation energy: -0.028293 au
GM@UG0W0 total energy : -1.054031 au
GM@UG0W0 correlation energy: -0.054131 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.377805 | 10.280592 |
| 2 | 0.377858 | 10.282053 |
| 3 | 0.478573 | 13.022645 |
| 4 | 0.479020 | 13.034792 |
| 5 | 0.586541 | 15.960583 |
| 6 | 0.594511 | 16.177464 |
| 7 | 0.606534 | 16.504644 |
| 8 | 0.606534 | 16.504644 |
| 9 | 0.610997 | 16.626078 |
| 10 | 0.610997 | 16.626078 |
| 11 | 0.714225 | 19.435059 |
| 12 | 0.714823 | 19.451338 |
| 13 | 0.888216 | 24.169585 |
| 14 | 0.888404 | 24.174710 |
| 15 | 0.890891 | 24.242382 |
| 16 | 0.890891 | 24.242382 |
| 17 | 0.890898 | 24.242566 |
| 18 | 0.890898 | 24.242566 |
| 19 | 1.246978 | 33.931990 |
| 20 | 1.246985 | 33.932183 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.295649 0.087409 0.022019
3 0.000000 0.000000 -0.117771 0.013870 0.004425
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 1.252198 1.568000 0.613131
6 0.000000 -0.000000 0.000000 0.000000 0.000000
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 0.000000 -0.000000 0.000000 0.000000 0.000000
9 1.071353 0.796825 -0.000000 1.782727 0.726161
10 0.796825 -1.071353 0.000000 1.782727 0.726161
11 -0.000000 -0.000000 -0.381386 0.145455 0.069258
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 0.003823 0.000015 0.000009
15 0.008391 -0.010649 -0.000000 0.000184 0.000109
16 -0.010649 -0.008391 0.000000 0.000184 0.000109
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 0.000000 0.000000 0.000000
20 -0.000000 -0.000000 -0.009814 0.000096 0.000080
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.280592 eV f = 0.0000 <S**2> = 0.2706
-------------------------------------------------------------
1A -> 2A = 0.697030
1A -> 3A = -0.111591
1B -> 2B = -0.697030
1B -> 3B = -0.111591
-------------------------------------------------------------
Excitation n. 2: 10.282053 eV f = 0.0220 <S**2> = 0.2783
-------------------------------------------------------------
1A -> 2A = -0.697558
1A -> 3A = 0.105495
1B -> 2B = -0.697558
1B -> 3B = -0.105495
-------------------------------------------------------------
Excitation n. 3: 13.022645 eV f = 0.0044 <S**2> = 0.9471
-------------------------------------------------------------
1A -> 2A = 0.102492
1A -> 3A = 0.693594
1B -> 2B = 0.102492
1B -> 3B = -0.693594
-------------------------------------------------------------
Excitation n. 4: 13.034792 eV f = 0.0000 <S**2> = 0.9465
-------------------------------------------------------------
1A -> 2A = -0.109470
1A -> 3A = -0.692759
1B -> 2B = 0.109470
1B -> 3B = -0.692759
-------------------------------------------------------------
Excitation n. 5: 15.960583 eV f = 0.6131 <S**2> = 0.9346
-------------------------------------------------------------
1A -> 4A = 0.430340
1A -> 7A = -0.536355
1A -> 10A = -0.147520
1B -> 4B = -0.430340
1B -> 7B = -0.536355
1B -> 10B = -0.147520
-------------------------------------------------------------
Excitation n. 6: 16.177464 eV f = 0.0000 <S**2> = 0.9342
-------------------------------------------------------------
1A -> 4A = -0.440952
1A -> 7A = 0.528295
1A -> 10A = 0.148422
1B -> 4B = -0.440952
1B -> 7B = -0.528295
1B -> 10B = -0.148422
-------------------------------------------------------------
Excitation n. 7: 16.504644 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 5A = 0.562472
1A -> 6A = -0.427485
1B -> 5B = -0.503039
1B -> 6B = -0.496055
-------------------------------------------------------------
Excitation n. 8: 16.504644 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 5A = -0.427485
1A -> 6A = -0.562472
1B -> 5B = -0.496055
1B -> 6B = 0.503039
-------------------------------------------------------------
Excitation n. 9: 16.626078 eV f = 0.7262 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 5A = -0.448332
1A -> 6A = 0.545936
1B -> 5B = -0.604077
1B -> 6B = -0.366249
-------------------------------------------------------------
Excitation n. 10: 16.626078 eV f = 0.7262 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 5A = -0.545936
1A -> 6A = -0.448332
1B -> 5B = 0.366249
1B -> 6B = -0.604077
-------------------------------------------------------------
Excitation n. 11: 19.435059 eV f = 0.0693 <S**2> = 0.8577
-------------------------------------------------------------
1A -> 4A = 0.556939
1A -> 7A = 0.418707
1A -> 10A = 0.109395
1B -> 4B = -0.556939
1B -> 7B = 0.418707
1B -> 10B = 0.109395
-------------------------------------------------------------
Excitation n. 12: 19.451338 eV f = 0.0000 <S**2> = 0.8622
-------------------------------------------------------------
1A -> 4A = -0.548623
1A -> 7A = -0.428081
1A -> 10A = -0.114559
1B -> 4B = -0.548623
1B -> 7B = 0.428081
1B -> 10B = 0.114559
-------------------------------------------------------------
Excitation n. 13: 24.169585 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 7A = 0.185634
1A -> 10A = -0.679834
1B -> 7B = -0.185634
1B -> 10B = 0.679834
-------------------------------------------------------------
Excitation n. 14: 24.174710 eV f = 0.0000 <S**2> = 0.9955
-------------------------------------------------------------
1A -> 7A = -0.181464
1A -> 10A = 0.680911
1B -> 7B = -0.181464
1B -> 10B = 0.680911
-------------------------------------------------------------
Excitation n. 15: 24.242382 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = 0.518400
1A -> 9A = -0.480605
1B -> 8B = -0.667366
1B -> 9B = -0.233113
-------------------------------------------------------------
Excitation n. 16: 24.242382 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = 0.480605
1A -> 9A = 0.518400
1B -> 8B = 0.233113
1B -> 9B = -0.667366
-------------------------------------------------------------
Excitation n. 17: 24.242566 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 8A = -0.396220
1A -> 9A = 0.585497
1B -> 8B = -0.702861
-------------------------------------------------------------
Excitation n. 18: 24.242566 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 8A = -0.585497
1A -> 9A = -0.396220
1B -> 9B = -0.702861
-------------------------------------------------------------
Excitation n. 19: 33.931990 eV f = 0.0000 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 11A = 0.704489
1B -> 11B = -0.704489
-------------------------------------------------------------
Excitation n. 20: 33.932183 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 11A = -0.704490
1B -> 11B = -0.704490
Thomas-Reiche-Kuhn sum rule = 2.161461
-------------------------------------------------------------------------------
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 = -0.9998998874
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.488 seconds
Total CPU time for QuAcK = 18.553 seconds
Reference in New Issue Copy Permalink