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sfBSE/output/H2/SF-BSE/h2_sf_bse_49.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.272736 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 5.4802057638
------------------
Nuclear repulsion energy = 0.1824749002
------------------
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 = 0.995 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9897098336 | -0.6262639071 | 1.000000 |
| 2 | -0.9979417338 | -0.6273971409 | 0.018514 |
| 3 | -0.9989205698 | -0.6273974139 | 0.007493 |
| 4 | -0.9990546961 | -0.6273759125 | 0.002990 |
| 5 | -0.9990741602 | -0.6273676980 | 0.001185 |
| 6 | -0.9990770545 | -0.6273648072 | 0.000469 |
| 7 | -0.9990774905 | -0.6273637488 | 0.000185 |
| 8 | -0.9990775568 | -0.6273633459 | 0.000073 |
| 9 | -0.9990775670 | -0.6273631889 | 0.000029 |
| 10 | -0.9990775685 | -0.6273631271 | 0.000012 |
| 11 | -0.9990775688 | -0.6273631026 | 0.000005 |
| 12 | -0.9990775688 | -0.6273630929 | 0.000002 |
| 13 | -0.9990775688 | -0.6273630890 | 0.000001 |
| 14 | -0.9990775688 | -0.6273630875 | 0.000000 |
| 15 | -0.9990775688 | -0.6273630869 | 0.000000 |
| 16 | -0.9990775688 | -0.6273630866 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3627908761 au
One-electron a energy: -1.3627908761 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0059960053 au
Kinetic a energy: 1.0059960053 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3687868814 au
Potential a energy: -2.3687868814 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1812384070 au
Two-electron aa energy: 0.1812384070 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8086014936 au
Hartree aa energy: 0.8086014936 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6273630866 au
Exchange a energy: -0.6273630866 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1815524691 au
Nuclear repulsion: 0.1824749002 au
UHF energy: -0.9990775688 au
-------------------------------------------------
UHF HOMO a energy: -13.206887 eV
UHF LUMO a energy: 6.530213 eV
UHF HOMOa-LUMOa gap: 19.737100 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.725876 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69967814 0.73179294 0.02302339 0.08283370 -0.15236371
2 0.00403942 -0.00286924 0.16652153 0.18102781 -0.07166282
3 0.00501061 -0.00401179 -1.80677937 -1.92552391 0.49772391
4 0.00986803 0.00644536 1.27815429 1.66116305 -0.20895718
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00043474 -0.00003598 -0.02133336 -0.02354915 0.48650767
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00089160 -0.00065339 0.08323464 0.07738131 -1.76065900
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00226185 -0.00203833 -0.02765458 -0.05938309 0.99740782
14 -0.00052796 0.00046922 0.01598538 0.01809329 -0.00213051
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00052796 0.00046922 0.01598538 0.01809329 -0.00213051
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00041613 0.00054398 0.01916326 0.01484606 -0.00866007
20 -0.00014535 0.00091273 0.19962793 0.19421822 -0.07382767
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00014535 0.00091273 0.19962793 0.19421822 -0.07382767
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00090528 0.00027536 0.18670033 0.20691624 -0.04258719
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00017518 0.00009244 -0.01369399 -0.01562790 0.31513657
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00017518 0.00009244 -0.01369399 -0.01562790 0.31513657
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00053145 0.00008567 -0.03223052 -0.03319538 0.70782074
36 -0.69967857 -0.73179247 0.02302339 -0.08283371 -0.15236375
37 0.00403943 0.00286925 0.16652165 -0.18102771 -0.07166275
38 0.00501058 0.00401180 -1.80678066 1.92552276 0.49772329
39 0.00986801 -0.00644543 1.27815540 -1.66116223 -0.20895671
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00043476 -0.00003594 0.02133339 -0.02354925 -0.48650773
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00089167 -0.00065354 -0.08323475 0.07738167 1.76065918
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00226193 -0.00203821 0.02765465 -0.05938330 -0.99740794
49 -0.00052796 -0.00046922 0.01598539 -0.01809328 -0.00213050
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00052796 -0.00046922 0.01598539 -0.01809328 -0.00213050
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00041613 -0.00054398 0.01916327 -0.01484605 -0.00866007
55 -0.00014535 -0.00091273 0.19962806 -0.19421809 -0.07382760
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00014535 -0.00091273 0.19962806 -0.19421809 -0.07382760
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00090528 -0.00027536 0.18670047 -0.20691612 -0.04258713
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00017519 0.00009247 0.01369401 -0.01562796 -0.31513660
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00017519 0.00009247 0.01369401 -0.01562796 -0.31513660
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00053148 0.00008574 0.03223056 -0.03319553 -0.70782081
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07413058
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09591117
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70804915
4 0.00000000 0.00000000 0.00000000 0.00000000 0.62166230
5 0.39926549 -0.35152910 -0.49475599 -0.07165366 0.00000000
6 0.35152910 0.39926549 0.07165366 -0.49475599 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48069610
8 -1.44229990 1.26985780 1.78451391 0.25844449 0.00000000
9 -1.26985780 -1.44229990 -0.25844449 1.78451391 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.72743413
11 0.79518219 -0.70010980 -1.04597860 -0.15148518 0.00000000
12 0.70010980 0.79518219 0.15148518 -1.04597860 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.13340750
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00091436
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00103795 0.00091386 -0.00136629 -0.00019787 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00091436
18 -0.00091386 -0.00103795 0.00019787 -0.00136629 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01065814
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08856901
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00464781 -0.00409212 0.00612184 0.00088660 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08856901
24 0.00409212 0.00464781 -0.00088660 0.00612184 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03979064
26 0.58179943 -0.51223920 -0.71888514 -0.10411345 0.00000000
27 0.22908033 0.26018862 0.04656095 -0.32149521 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31152533
29 0.26018862 -0.22908033 -0.32149521 -0.04656095 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.26061204 -0.22945314 -0.32093896 -0.04648039 0.00000000
32 0.51223920 0.58179943 0.10411345 -0.71888514 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31152533
34 0.22945314 0.26061204 0.04648039 -0.32093896 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69315544
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.07413062
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09591122
38 0.00000000 0.00000000 0.00000000 0.00000000 0.70804943
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.62166237
40 0.39926577 -0.35152935 0.49475558 0.07165360 0.00000000
41 0.35152935 0.39926577 -0.07165360 0.49475558 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48069602
43 -1.44230091 1.26985869 -1.78451242 -0.25844428 0.00000000
44 -1.26985869 -1.44230091 0.25844428 -1.78451242 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.72743384
46 0.79518279 -0.70011033 1.04597779 0.15148506 0.00000000
47 0.70011033 0.79518279 -0.15148506 1.04597779 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.13340737
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091436
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00103795 -0.00091385 -0.00136629 -0.00019788 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091436
53 0.00091385 0.00103795 0.00019788 -0.00136629 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01065815
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08856906
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00464781 0.00409211 0.00612185 0.00088660 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08856906
59 -0.00409211 -0.00464781 -0.00088660 0.00612185 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03979066
61 0.58179984 -0.51223956 0.71888454 0.10411337 0.00000000
62 0.22908050 0.26018880 -0.04656091 0.32149494 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31152528
64 0.26018880 -0.22908050 0.32149494 0.04656091 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.26061223 -0.22945330 0.32093869 0.04648035 0.00000000
67 0.51223956 0.58179984 -0.10411337 0.71888454 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31152528
69 0.22945330 0.26061223 -0.04648035 0.32093869 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69315532
11 12 13 14 15
1 -2.08071167 -2.02993358 -0.14767153 0.00000000 0.00000000
2 -0.90524965 -0.96041744 -0.10317407 0.00000000 0.00000000
3 4.82516668 4.83795884 0.37270477 0.00000000 0.00000000
4 -0.43863559 -0.66302531 -0.00767339 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.38807865 0.74436779
6 0.00000000 0.00000000 0.00000000 0.74436779 -1.38807865
7 0.04609198 -0.03045893 -1.40952378 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.26548599 -2.82365712
9 0.00000000 0.00000000 0.00000000 -2.82365712 5.26548599
10 -0.18115551 0.11822109 5.36598681 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.98118911 0.52617016
12 0.00000000 0.00000000 0.00000000 0.52617016 -0.98118911
13 0.00637341 -0.07375797 -0.94630388 0.00000000 0.00000000
14 -0.04098149 -0.04399732 -0.01691535 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00846411 -0.00453895
17 -0.04098149 -0.04399732 -0.01691535 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00453895 0.00846411
19 -0.05252677 -0.03546837 0.02765299 0.00000000 0.00000000
20 -0.71669412 -0.66834345 0.05251264 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.05415064 0.02903869
23 -0.71669412 -0.66834345 0.05251264 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02903869 -0.05415064
25 -0.65832203 -0.71116622 -0.23755178 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.05291745 1.10089268
27 0.00000000 0.00000000 0.00000000 0.49233417 -0.91809260
28 0.02924066 -0.01775702 -0.92950101 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.91809260 0.49233417
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.91920666 0.49293160
32 0.00000000 0.00000000 0.00000000 1.10089268 -2.05291745
33 0.02924066 -0.01775702 -0.92950101 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.49293160 -0.91920666
35 0.07043032 -0.04421035 -2.08490481 0.00000000 0.00000000
36 -2.08071241 2.02993283 -0.14767152 0.00000000 0.00000000
37 -0.90525000 0.96041711 -0.10317408 0.00000000 0.00000000
38 4.82516841 -4.83795707 0.37270483 0.00000000 0.00000000
39 -0.43863581 0.66302516 -0.00767347 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.38807954 0.74436826
41 0.00000000 0.00000000 0.00000000 0.74436826 -1.38807954
42 -0.04609199 -0.03045894 1.40952413 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.26548936 -2.82365893
44 0.00000000 0.00000000 0.00000000 -2.82365893 5.26548936
45 0.18115554 0.11822112 -5.36598817 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.98118978 0.52617052
47 0.00000000 0.00000000 0.00000000 0.52617052 -0.98118978
48 -0.00637342 -0.07375796 0.94630419 0.00000000 0.00000000
49 -0.04098151 0.04399730 -0.01691535 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00846411 0.00453894
52 -0.04098151 0.04399730 -0.01691535 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00453894 -0.00846411
54 -0.05252679 0.03546835 0.02765298 0.00000000 0.00000000
55 -0.71669435 0.66834319 0.05251262 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.05415063 -0.02903869
58 -0.71669435 0.66834319 0.05251262 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.02903869 0.05415063
60 -0.65832228 0.71116598 -0.23755177 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.05291876 1.10089338
62 0.00000000 0.00000000 0.00000000 0.49233449 -0.91809318
63 -0.02924067 -0.01775702 0.92950125 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.91809318 0.49233449
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.91920725 0.49293191
67 0.00000000 0.00000000 0.00000000 1.10089338 -2.05291876
68 -0.02924067 -0.01775702 0.92950125 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.49293191 -0.91920725
70 -0.07043034 -0.04421035 2.08490533 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.13690002 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09584426 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.02005111 0.00000000 0.00000000
4 0.00000000 0.00000000 0.22513609 0.00000000 0.00000000
5 0.75528903 1.40663447 0.00000000 0.07747782 -0.09955507
6 -1.40663447 0.75528903 0.00000000 0.09955507 0.07747782
7 0.00000000 0.00000000 1.46103185 0.00000000 0.00000000
8 -2.87075809 -5.34643975 0.00000000 -0.29964314 0.38502626
9 5.34643975 -2.87075809 0.00000000 -0.38502626 -0.29964314
10 0.00000000 0.00000000 -5.53370839 0.00000000 0.00000000
11 0.56050799 1.04387835 0.00000000 0.06644145 -0.08537390
12 -1.04387835 0.56050799 0.00000000 0.08537390 0.06644145
13 0.00000000 0.00000000 1.17174854 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.03839839 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00583550 0.01086792 0.00000000 0.06379403 -0.08197210
17 0.00000000 0.00000000 -0.03839839 0.00000000 0.00000000
18 -0.01086792 0.00583550 0.00000000 0.08197210 0.06379403
19 0.00000000 0.00000000 0.05333514 0.00000000 0.00000000
20 0.00000000 0.00000000 0.18739856 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.03850935 -0.07171901 0.00000000 -0.46684392 0.59987079
23 0.00000000 0.00000000 0.18739856 0.00000000 0.00000000
24 0.07171901 -0.03850935 0.00000000 -0.59987079 -0.46684392
25 0.00000000 0.00000000 -0.43917120 0.00000000 0.00000000
26 1.11535570 2.07721510 0.00000000 0.11292992 -0.14510923
27 -0.92895883 0.49880223 0.00000000 0.06489482 0.05050380
28 0.00000000 0.00000000 0.96739949 0.00000000 0.00000000
29 0.49880223 0.92895883 0.00000000 0.05050380 -0.06489482
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.49815009 0.92774430 0.00000000 0.05041372 -0.06477908
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31 -1.62440710 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 3.59725382 -3.87624143 0.05738607 -0.00159896
36 0.00000000 0.12127921 0.51376147 53.85659813 -54.62430157
37 0.00000000 -0.03604258 -0.06987477 -26.17153157 26.38753897
38 0.00000000 -0.11972680 -0.41974117 -31.60982781 32.39587072
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41 -0.10040452 0.00000000 0.00000000 0.00000000 0.00000000
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43 -6.49388088 0.00000000 0.00000000 0.00000000 0.00000000
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47 -0.04966817 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.44949055 -0.63020342 -0.03015947 0.00325706
49 0.00000000 -0.00849345 -0.00561750 3.50865266 -3.51793278
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51 0.00896110 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.00849345 -0.00561750 3.50865266 -3.51793278
53 -0.00090233 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.03559529 -0.09158340 3.48109880 -3.54441077
55 0.00000000 0.03053209 0.01305663 3.21037476 -3.35717535
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00752235 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.03053209 0.01305663 3.21037476 -3.35717535
59 0.00075746 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.00885866 0.08929455 3.25145002 -3.31899894
61 3.62734580 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.16334601 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.61515124 -1.72358588 -0.01730162 0.00798595
64 1.62219836 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.62440194 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.36525279 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.61515124 -1.72358588 -0.01730162 0.00798595
69 -0.16356790 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.59726612 -3.87623005 -0.05738606 -0.00159898
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49491546 0.54680608 -0.00566273 -0.02011806 0.15115186
2 0.01167588 0.01731413 -0.27028209 0.26537840 0.03619258
3 -0.51782976 -0.58770360 2.21657905 -2.20324478 -0.20843616
4 0.53604748 0.73124241 -1.20626151 1.54523162 0.05287288
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00630102 -0.00264455 0.08556200 -0.01624740 -0.51893393
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.02474097 0.00741824 -0.31610296 0.05434990 1.89363439
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00954942 -0.00481096 0.15513462 -0.03229239 -1.01608729
14 0.00575775 0.00675802 -0.01783575 0.01915925 -0.00027158
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00575775 0.00675802 -0.01783575 0.01915925 -0.00027158
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00665277 0.00581700 -0.02247892 0.01559368 0.00593410
20 0.05437149 0.05702733 -0.25467738 0.22786316 0.04158509
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05437149 0.05702733 -0.25467738 0.22786316 0.04158509
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05101268 0.06043842 -0.23463735 0.24255642 0.01215828
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00411814 -0.00177317 0.05522197 -0.01119982 -0.33702243
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00411814 -0.00177317 0.05522197 -0.01119982 -0.33702243
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35 -0.00956967 -0.00355286 0.12580330 -0.02309205 -0.75651410
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38 -0.51783013 0.58770309 2.21661098 2.20321251 -0.20843623
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48 0.00954946 -0.00481104 -0.15513504 -0.03229003 1.01608746
49 0.00575776 -0.00675801 -0.01783603 -0.01915899 -0.00027158
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00575776 -0.00675801 -0.01783603 -0.01915899 -0.00027158
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00665278 -0.00581699 -0.02247914 -0.01559335 0.00593410
55 0.05437152 -0.05702727 -0.25468068 -0.22785945 0.04158508
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05437152 -0.05702727 -0.25468068 -0.22785945 0.04158508
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05101272 -0.06043837 -0.23464086 -0.24255300 0.01215831
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00411815 -0.00177319 -0.05522213 -0.01119900 0.33702248
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00956969 -0.00355290 -0.12580363 -0.02309017 0.75651421
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.10770678
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.59490904
5 0.38182903 0.43320235 -0.31820088 0.44352369 0.00000000
6 0.43320235 -0.38182903 0.44352369 0.31820088 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.53021100
8 -1.39103805 -1.57819573 1.15877627 -1.61515809 0.00000000
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11 0.72456470 0.82205150 -0.63870956 0.89026410 0.00000000
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24 0.00482269 -0.00425077 -0.00517117 -0.00371000 0.00000000
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26 0.55763805 0.63266564 -0.46352907 0.64608911 0.00000000
27 0.28293668 -0.24938332 0.28893984 0.20729650 0.00000000
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31 0.24976328 0.28336776 -0.20696165 0.28847310 0.00000000
32 0.63266564 -0.55763805 0.64608911 0.46352907 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.34461683
34 0.28336776 -0.24976328 0.28847310 0.20696165 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09252119
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10770680
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40 0.38182925 0.43320259 0.31820066 -0.44352339 0.00000000
41 0.43320259 -0.38182925 -0.44352339 -0.31820066 0.00000000
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43 -1.39103884 -1.57819662 -1.15877548 1.61515698 0.00000000
44 -1.57819662 1.39103884 1.61515698 1.15877548 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.92738508
46 0.72456515 0.82205200 0.63870916 -0.89026354 0.00000000
47 0.82205200 -0.72456515 -0.89026354 -0.63870916 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.18335402
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51 0.00096056 0.00108980 -0.00084316 0.00117524 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00069840
53 0.00108980 -0.00096056 0.00117524 0.00084316 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01115416
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09386377
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00425076 -0.00482267 0.00371001 -0.00517119 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09386377
59 -0.00482267 0.00425076 -0.00517119 -0.00371001 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04280057
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69 0.28336792 -0.24976342 -0.28847290 -0.20696151 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.76699881
11 12 13 14 15
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2 -0.88387806 -0.94444112 0.10522013 0.00000000 0.00000000
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4 -0.34286569 -0.56111283 0.00804491 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.97507713 -1.26409660
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8 0.00000000 0.00000000 0.00000000 -4.77031424 -3.67964312
9 0.00000000 0.00000000 0.00000000 -3.67964312 4.77031424
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33 0.02470810 -0.01241748 0.93797807 0.00000000 0.00000000
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63 -0.02470809 -0.01241751 -0.93797837 0.00000000 0.00000000
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16 17 18 19 20
1 0.00000000 0.00000000 0.13492072 0.00000000 0.00000000
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6 -1.61234737 0.14177270 0.00000000 0.02803850 0.13591626
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21 22 23 24 25
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61 62 63 64 65
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2 -2.43845360 -2.26176003 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 -0.91200068 -1.29688585 1.61982887
63 -0.01443503 -0.14033840 0.00000000 0.00000000 0.00000000
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68 -0.01443503 -0.14033840 0.00000000 0.00000000 0.00000000
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70 -0.04542506 -0.32955841 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 0.03696014 0.11032784 -26.17171064 -26.38777659
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47 0.02331698 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00854375 -0.01391709 3.50856644 -3.51782560
53 0.00042281 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.03521917 -0.09843867 3.48099985 -3.54431913
55 0.00000000 -0.03054830 0.02555831 3.21013861 -3.35694891
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00747211 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.03054830 0.02555831 3.21013861 -3.35694891
59 -0.00035443 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00849401 0.10046509 3.25121232 -3.31876788
61 3.62204747 0.00000000 0.00000000 0.00000000 0.00000000
62 0.07683359 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.60660922 -1.71194581 -0.01728370 0.00796213
64 1.61982887 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.62201482 0.00000000 0.00000000 0.00000000 0.00000000
67 0.17180513 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.60660922 -1.71194581 -0.01728370 0.00796213
69 0.07693728 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.57830742 -3.84969217 -0.05734006 -0.00164606
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51496990
2 -0.48534416
3 0.23998090
4 0.26019157
5 0.39520410
6 0.45608806
7 0.45608806
8 0.50093544
9 0.50093544
10 0.64648793
11 1.08728860
12 1.15926251
13 1.78592427
14 1.79743560
15 1.79743560
16 1.85295660
17 1.85295660
18 1.89377920
19 2.06438375
20 2.06438375
21 2.06806877
22 2.06806877
23 2.06880728
24 2.06880728
25 2.06960395
26 2.07763398
27 2.07763398
28 2.23574095
29 3.03005313
30 3.09953961
31 4.41011394
32 4.41011394
33 4.45658196
34 4.45658196
35 4.46387031
36 4.54821268
37 6.05560044
38 6.05560044
39 6.05560556
40 6.05560556
41 6.05563967
42 6.05563967
43 6.05567715
44 6.05567715
45 6.05567722
46 6.05567722
47 6.05570622
48 6.05570622
49 6.05762335
50 6.06068228
51 8.11138496
52 8.11845405
53 8.11845405
54 8.12158402
55 8.12158402
56 8.12200276
57 8.12200276
58 8.12585438
59 8.12585438
60 8.16748209
61 9.62234039
62 9.66833810
63 9.69159164
64 9.69159164
65 9.71286461
66 9.71286461
67 9.72815224
68 9.75017875
69 22.29297794
70 22.64009813
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02667544
2 0.07604309
3 0.35924441
4 0.36166443
5 0.46390725
6 0.52163056
7 0.52163056
8 0.56844095
9 0.56844095
10 0.71475337
11 1.18369544
12 1.25506865
13 1.85732034
14 1.86756821
15 1.86756821
16 1.92088811
17 1.92088811
18 1.95236038
19 2.10958200
20 2.10958200
21 2.11299653
22 2.11299653
23 2.11371345
24 2.11371345
25 2.11666646
26 2.12262052
27 2.12262052
28 2.28478937
29 3.10721115
30 3.17395340
31 4.45890792
32 4.45890792
33 4.50453353
34 4.50453353
35 4.51216695
36 4.59434534
37 6.08741389
38 6.08741389
39 6.08741561
40 6.08741561
41 6.08746285
42 6.08746285
43 6.08749372
44 6.08749372
45 6.08749379
46 6.08749379
47 6.08750713
48 6.08750713
49 6.08945255
50 6.09244436
51 8.15586341
52 8.16282324
53 8.16282324
54 8.16591003
55 8.16591003
56 8.16632217
57 8.16632217
58 8.17013240
59 8.17013240
60 8.21148582
61 9.68471304
62 9.73011121
63 9.73493159
64 9.73493159
65 9.75596143
66 9.75596143
67 9.77113832
68 9.79287605
69 22.30505498
70 22.65228702
Total CPU time for UHF = 1.266 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.973 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 | 0.744130 | 20.248804 |
| 2 | 0.752244 | 20.469588 |
| 3 | 0.796277 | 21.667812 |
| 4 | 0.803945 | 21.876455 |
| 5 | 0.904587 | 24.615060 |
| 6 | 0.943568 | 25.675796 |
| 7 | 0.960165 | 26.127413 |
| 8 | 0.960165 | 26.127413 |
| 9 | 0.978006 | 26.612888 |
| 10 | 0.978006 | 26.612888 |
| 11 | 1.048181 | 28.522469 |
| 12 | 1.048181 | 28.522469 |
| 13 | 1.055827 | 28.730522 |
| 14 | 1.055827 | 28.730522 |
| 15 | 1.172204 | 31.897292 |
| 16 | 1.193847 | 32.486227 |
| 17 | 1.600097 | 43.540845 |
| 18 | 1.617739 | 44.020933 |
| 19 | 1.707181 | 46.454771 |
| 20 | 1.724786 | 46.933806 |
-------------------------------------------------------------
*** 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| -14.013045 0.725876| 0.043030 -0.749402| 0.963994 0.982651| -13.971564 -0.010525|
| 2| -13.206887 2.069238| 0.010400 -0.832252| 0.964230 0.980508| -13.196859 1.253209|
| 3| 6.530213 9.775538| -0.172973 -0.992166| 0.993419 0.969547| 6.358378 8.813587|
| 4| 7.080173 9.841390| -0.135741 -0.956309| 0.994907 0.970371| 6.945123 8.913416|
| 5| 10.754051 12.623559| -0.285789 -0.593033| 0.990331 0.978209| 10.471026 12.043448|
| 6| 12.410788 14.194290| -0.283930 -0.558540| 0.990741 0.979514| 12.129487 13.647193|
| 7| 12.410788 14.194290| -0.283930 -0.558540| 0.990741 0.979514| 12.129487 13.647193|
| 8| 13.631148 15.468066| -0.313072 -0.609237| 0.989813 0.976584| 13.321265 14.873095|
| 9| 13.631148 15.468066| -0.313072 -0.609237| 0.989813 0.976584| 13.321265 14.873095|
| 10| 17.591833 19.449430| -0.417733 -0.785878| 0.985491 0.953870| 17.180161 18.699805|
| 11| 29.586630 32.209993| 0.024140 1.893142| 0.485677 0.159887| 29.598354 32.512683|
| 12| 31.545140 34.152157| -0.626453 -0.791837| 0.840928 0.497926| 31.018338 33.757882|
| 13| 48.597475 50.540261| -0.789583 -0.904930| 0.878727 0.851303| 47.903648 49.769891|
| 14| 48.910714 50.819119| -0.800090 -0.981191| 0.943886 0.928356| 48.155520 49.908225|
| 15| 48.910714 50.819119| -0.800090 -0.981191| 0.943886 0.928356| 48.155520 49.908225|
| 16| 50.421517 52.270028| -0.909368 -1.113281| 0.942282 0.927183| 49.564636 51.237813|
| 17| 50.421517 52.270028| -0.909368 -1.113281| 0.942282 0.927183| 49.564636 51.237813|
| 18| 51.532357 53.126432| -0.592575 -0.752260| 0.731188 0.766432| 51.099073 52.549877|
| 19| 56.174743 57.404650| -0.580428 -0.646203| 0.853804 0.922421| 55.679171 56.808579|
| 20| 56.174743 57.404650| -0.580428 -0.646203| 0.853804 0.922421| 55.679171 56.808579|
| 21| 56.275017 57.497564| -0.568758 -0.669033| 0.955272 0.950480| 55.731699 56.861662|
| 22| 56.275017 57.497564| -0.568758 -0.669033| 0.955272 0.950480| 55.731699 56.861662|
| 23| 56.295113 57.517073| -0.563941 -0.663750| 0.954822 0.949974| 55.756651 56.886528|
| 24| 56.295113 57.517073| -0.563941 -0.663750| 0.954822 0.949974| 55.756651 56.886528|
| 25| 56.316792 57.597428| -0.564437 -0.799456| 0.780378 0.648569| 55.876318 57.078926|
| 26| 56.535300 57.759446| -0.515632 -0.610647| 0.920552 0.907065| 56.060635 57.205550|
| 27| 56.535300 57.759446| -0.515632 -0.610647| 0.920552 0.907065| 56.060635 57.205550|
| 28| 60.837610 62.172286| -0.992210 -1.195903| 0.858442 0.792700| 59.985855 61.224294|
| 29| 82.451945 84.551522| 0.467726 0.418409| 0.392739 0.485464| 82.635640 84.754645|
| 30| 84.342769 86.367671| 0.304584 0.207340| 0.578376 0.432098| 84.518933 86.457262|
| 31| 120.005313 121.333065| -0.662071 -0.715865| 0.718267 0.886472| 119.529769 120.698470|
| 32| 120.005313 121.333065| -0.662071 -0.715865| 0.718267 0.886472| 119.529769 120.698470|
| 33| 121.269772 122.574601| -0.733859 -0.783499| 0.816673 0.823718| 120.670449 121.929219|
| 34| 121.269772 122.574601| -0.733859 -0.783499| 0.816673 0.823718| 120.670449 121.929219|
| 35| 121.468098 122.782317| -0.605138 -0.609889| 0.758876 0.836893| 121.008873 122.271905|
| 36| 123.763171 125.018504| -0.678932 -0.726715| 0.900131 0.899734| 123.152043 124.364654|
| 37| 164.781281 165.646969| -0.767460 -0.806013| 0.959855 0.957711| 164.044631 164.875041|
| 38| 164.781281 165.646969| -0.767460 -0.806013| 0.959855 0.957711| 164.044631 164.875041|
| 39| 164.781421 165.647016| -0.767579 -0.806121| 0.959855 0.957713| 164.044656 164.874984|
| 40| 164.781421 165.647016| -0.767579 -0.806121| 0.959855 0.957713| 164.044656 164.874984|
| 41| 164.782349 165.648302| -0.764126 -0.801354| 0.955217 0.955744| 164.052443 164.882412|
| 42| 164.782349 165.648302| -0.764126 -0.801354| 0.955217 0.955744| 164.052443 164.882412|
| 43| 164.783369 165.649141| -0.768874 -0.807547| 0.960026 0.957888| 164.045230 164.875602|
| 44| 164.783369 165.649141| -0.768874 -0.807547| 0.960026 0.957888| 164.045230 164.875602|
| 45| 164.783370 165.649144| -0.768873 -0.807546| 0.960026 0.957888| 164.045233 164.875605|
| 46| 164.783370 165.649144| -0.768873 -0.807546| 0.960026 0.957888| 164.045233 164.875605|
| 47| 164.784160 165.649506| -0.763116 -0.801379| 0.959117 0.956697| 164.052242 164.882830|
| 48| 164.784160 165.649506| -0.763116 -0.801379| 0.959117 0.956697| 164.052242 164.882830|
| 49| 164.836327 165.702444| -0.758508 -0.795612| 0.957678 0.956216| 164.109920 164.941667|
| 50| 164.919565 165.783855| -0.773747 -0.804620| 0.914746 0.950240| 164.211783 165.019273|
| 51| 220.722027 221.932348| -2.087198 -2.198564| 0.833321 0.825983| 218.982722 220.116370|
| 52| 220.914387 222.121734| -2.175019 -2.272755| 0.865656 0.853070| 219.031569 220.182914|
| 53| 220.914387 222.121734| -2.175019 -2.272755| 0.865656 0.853070| 219.031569 220.182914|
| 54| 220.999558 222.205730| -2.226362 -2.321727| 0.866486 0.859649| 219.070446 220.209861|
| 55| 220.999558 222.205730| -2.226362 -2.321727| 0.866486 0.859649| 219.070446 220.209861|
| 56| 221.010952 222.216945| -2.227811 -2.323232| 0.866287 0.859437| 219.081028 220.220273|
| 57| 221.010952 222.216945| -2.227811 -2.323232| 0.866287 0.859437| 219.081028 220.220273|
| 58| 221.115760 222.320627| -2.201644 -2.296275| 0.864508 0.856068| 219.212422 220.354859|
| 59| 221.115760 222.320627| -2.201644 -2.296275| 0.864508 0.856068| 219.212422 220.354859|
| 60| 222.248508 223.445910| -2.265410 -2.399501| 0.747139 0.808426| 220.555933 221.506092|
| 61| 261.837219 263.534465| -2.858806 -2.744922| 0.672043 0.766208| 259.915980 261.431284|
| 62| 263.088880 264.769812| -2.826107 -2.997588| 0.847937 0.808708| 260.692521 262.345638|
| 63| 263.721641 264.900981| -1.687035 -1.751380| 0.924633 0.919207| 262.161754 263.291101|
| 64| 263.721641 264.900981| -1.687035 -1.751380| 0.924633 0.919207| 262.161754 263.291101|
| 65| 264.300508 265.473232| -1.743873 -1.808547| 0.861329 0.870296| 262.798460 263.899260|
| 66| 264.300508 265.473232| -1.743873 -1.808547| 0.861329 0.870296| 262.798460 263.899260|
| 67| 264.716506 265.886217| -1.683172 -1.767544| 0.827799 0.860961| 263.323177 264.364430|
| 68| 265.315878 266.477730| -1.707383 -1.785582| 0.883627 0.851806| 263.807188 264.956760|
| 69| 606.622828 606.951461| -0.861210 -0.864352| 0.972100 0.971886| 605.785646 606.111409|
| 70| 616.068450 616.400126| -1.284311 -1.291857| 0.935204 0.934246| 614.867356 615.193215|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.010525 eV
UG0W0 HOMO-LUMO gap : -0.010525 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027473 au
RPA@UG0W0 correlation energy: -0.028395 au
GM@UG0W0 total energy : -1.053430 au
GM@UG0W0 correlation energy: -0.054353 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.021675 | 0.589796 |
| 2 | 0.024063 | 0.654779 |
| 3 | 0.336846 | 9.166039 |
| 4 | 0.339692 | 9.243480 |
| 5 | 0.458044 | 12.464015 |
| 6 | 0.460236 | 12.523656 |
| 7 | 0.579591 | 15.771467 |
| 8 | 0.593826 | 16.158815 |
| 9 | 0.593826 | 16.158815 |
| 10 | 0.597090 | 16.247637 |
| 11 | 0.598278 | 16.279973 |
| 12 | 0.598278 | 16.279973 |
| 13 | 0.666226 | 18.128922 |
| 14 | 0.666843 | 18.145728 |
| 15 | 0.848096 | 23.077881 |
| 16 | 0.848096 | 23.077881 |
| 17 | 0.853364 | 23.221225 |
| 18 | 0.853364 | 23.221225 |
| 19 | 0.906662 | 24.671530 |
| 20 | 0.928376 | 25.262399 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.589796 eV f = 0.0000 <S**2> = 0.0038
-------------------------------------------------------------
1A -> 2B = 0.576882
1A -> 4B = -0.261964
2A -> 1B = -0.711249
2A -> 3B = -0.289908
-------------------------------------------------------------
Excitation n. 2: 0.654779 eV f = 0.0000 <S**2> = 1.9967
-------------------------------------------------------------
1A -> 1B = 0.651843
1A -> 3B = 0.275144
2A -> 2B = -0.641425
2A -> 4B = 0.281760
-------------------------------------------------------------
Excitation n. 3: 9.166039 eV f = 0.0000 <S**2> = 0.2201
-------------------------------------------------------------
1A -> 1B = 0.724779
1A -> 5B = -0.151343
2A -> 2B = 0.662273
-------------------------------------------------------------
Excitation n. 4: 9.243480 eV f = 0.0000 <S**2> = 0.2435
-------------------------------------------------------------
1A -> 2B = -0.686765
1A -> 4B = 0.153679
2A -> 1B = -0.680049
2A -> 3B = 0.130267
2A -> 5B = 0.151136
-------------------------------------------------------------
Excitation n. 5: 12.464015 eV f = 0.0000 <S**2> = 0.9985
-------------------------------------------------------------
1A -> 1B = -0.208336
1A -> 3B = 0.601017
2A -> 2B = 0.352388
2A -> 4B = 0.668178
-------------------------------------------------------------
Excitation n. 6: 12.523656 eV f = 0.0000 <S**2> = 0.9656
-------------------------------------------------------------
1A -> 2B = -0.405633
1A -> 4B = -0.558583
2A -> 1B = 0.166083
2A -> 3B = -0.685334
-------------------------------------------------------------
Excitation n. 7: 15.771467 eV f = 0.0000 <S**2> = 0.9149
-------------------------------------------------------------
1A -> 2B = -0.150373
1A -> 4B = 0.206543
1A -> 10B = -0.340506
2A -> 3B = -0.221224
2A -> 5B = -0.873684
-------------------------------------------------------------
Excitation n. 8: 16.158815 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.588054
1A -> 9B = 0.120974
2A -> 7B = -0.796197
-------------------------------------------------------------
Excitation n. 9: 16.158815 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.120974
1A -> 9B = -0.588054
2A -> 6B = 0.796197
-------------------------------------------------------------
Excitation n. 10: 16.247637 eV f = 0.0000 <S**2> = 0.9055
-------------------------------------------------------------
1A -> 3B = -0.287259
1A -> 5B = -0.836885
2A -> 2B = -0.145097
2A -> 4B = 0.207799
2A -> 10B = -0.381977
-------------------------------------------------------------
Excitation n. 11: 16.279973 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.721838
2A -> 8B = -0.205761
2A -> 9B = -0.654183
-------------------------------------------------------------
Excitation n. 12: 16.279973 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.721838
2A -> 8B = 0.654183
2A -> 9B = -0.205761
-------------------------------------------------------------
Excitation n. 13: 18.128922 eV f = 0.0000 <S**2> = 0.8976
-------------------------------------------------------------
1A -> 3B = -0.681791
1A -> 5B = 0.335733
2A -> 4B = 0.637971
-------------------------------------------------------------
Excitation n. 14: 18.145728 eV f = 0.0000 <S**2> = 0.8919
-------------------------------------------------------------
1A -> 4B = 0.732611
2A -> 3B = -0.605853
2A -> 5B = 0.291486
-------------------------------------------------------------
Excitation n. 15: 23.077881 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.553830
1A -> 7B = -0.408374
2A -> 8B = 0.550412
2A -> 9B = 0.472539
-------------------------------------------------------------
Excitation n. 16: 23.077881 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.408374
1A -> 7B = 0.553830
2A -> 8B = -0.472539
2A -> 9B = 0.550412
-------------------------------------------------------------
Excitation n. 17: 23.221225 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.541660
1A -> 9B = -0.585361
2A -> 6B = -0.523016
2A -> 7B = 0.299896
-------------------------------------------------------------
Excitation n. 18: 23.221225 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.585361
1A -> 9B = -0.541660
2A -> 6B = -0.299896
2A -> 7B = -0.523016
-------------------------------------------------------------
Excitation n. 19: 24.671530 eV f = 0.0000 <S**2> = 0.9941
-------------------------------------------------------------
1A -> 5B = -0.394000
2A -> 10B = 0.912946
-------------------------------------------------------------
Excitation n. 20: 25.262399 eV f = 0.0000 <S**2> = 0.9941
-------------------------------------------------------------
1A -> 10B = 0.932557
2A -> 5B = -0.342699
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9990775688
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.506 seconds
Total CPU time for QuAcK = 17.742 seconds
Reference in New Issue Copy Permalink