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sfBSE/output/H2/BSE/h2_bse_6.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000098 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.654203 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4172945941
------------------
Nuclear repulsion energy = 0.7055696142
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.185 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0693379575 | -0.7768065048 | 1.000000 |
| 2 | -1.1287332870 | -0.6784415538 | 0.028560 |
| 3 | -1.1318536775 | -0.6603622251 | 0.012627 |
| 4 | -1.1326057934 | -0.6566326393 | 0.008263 |
| 5 | -1.1329565115 | -0.6557119558 | 0.005972 |
| 6 | -1.1331344597 | -0.6554299574 | 0.004295 |
| 7 | -1.1332256394 | -0.6553247011 | 0.003082 |
| 8 | -1.1332724353 | -0.6552794058 | 0.002210 |
| 9 | -1.1332964630 | -0.6552581776 | 0.001585 |
| 10 | -1.1333088024 | -0.6552477626 | 0.001136 |
| 11 | -1.1333151398 | -0.6552425328 | 0.000814 |
| 12 | -1.1333183948 | -0.6552398762 | 0.000583 |
| 13 | -1.1333200667 | -0.6552385191 | 0.000418 |
| 14 | -1.1333209254 | -0.6552378239 | 0.000300 |
| 15 | -1.1333213665 | -0.6552374673 | 0.000215 |
| 16 | -1.1333215930 | -0.6552372843 | 0.000154 |
| 17 | -1.1333217094 | -0.6552371903 | 0.000110 |
| 18 | -1.1333217691 | -0.6552371420 | 0.000079 |
| 19 | -1.1333217998 | -0.6552371172 | 0.000057 |
| 20 | -1.1333218156 | -0.6552371045 | 0.000041 |
| 21 | -1.1333218237 | -0.6552370980 | 0.000029 |
| 22 | -1.1333218279 | -0.6552370946 | 0.000021 |
| 23 | -1.1333218300 | -0.6552370929 | 0.000015 |
| 24 | -1.1333218311 | -0.6552370920 | 0.000011 |
| 25 | -1.1333218317 | -0.6552370915 | 0.000008 |
| 26 | -1.1333218319 | -0.6552370913 | 0.000006 |
| 27 | -1.1333218321 | -0.6552370912 | 0.000004 |
| 28 | -1.1333218322 | -0.6552370911 | 0.000003 |
| 29 | -1.1333218322 | -0.6552370911 | 0.000002 |
| 30 | -1.1333218322 | -0.6552370911 | 0.000001 |
| 31 | -1.1333218322 | -0.6552370911 | 0.000001 |
| 32 | -1.1333218322 | -0.6552370911 | 0.000001 |
| 33 | -1.1333218323 | -0.6552370911 | 0.000001 |
| 34 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 35 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 36 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 37 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 38 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 39 | -1.1333218323 | -0.6552370911 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4941285375 au
One-electron a energy: -1.2470642688 au
One-electron b energy: -1.2470642688 au
Kinetic energy: 1.1163360893 au
Kinetic a energy: 0.5581680446 au
Kinetic b energy: 0.5581680446 au
Potential energy: -3.6104646268 au
Potential a energy: -1.8052323134 au
Potential b energy: -1.8052323134 au
-------------------------------------------------
Two-electron energy: 0.6552370911 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.6552370911 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.3104741821 au
Hartree aa energy: 0.3276185455 au
Hartree ab energy: 0.6552370911 au
Hartree bb energy: 0.3276185455 au
Exchange energy: -0.6552370911 au
Exchange a energy: -0.3276185455 au
Exchange b energy: -0.3276185455 au
-------------------------------------------------
Electronic energy: -1.8388914465 au
Nuclear repulsion: 0.7055696142 au
UHF energy: -1.1333218323 au
-------------------------------------------------
UHF HOMO a energy: -16.104438 eV
UHF LUMO a energy: 3.884573 eV
UHF HOMOa-LUMOa gap: 19.989011 eV
-------------------------------------------------
UHF HOMO b energy: -16.104438 eV
UHF LUMO b energy: 3.884573 eV
UHF HOMOb-LUMOb gap : 19.989011 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.83245962 -0.39471255 0.01184840 0.00000000 0.00000000
2 -0.03810898 -0.53654104 0.16193461 0.00000000 0.00000000
3 -0.15050541 0.64166426 -1.53016187 0.00000000 0.00000000
4 -0.14975178 -2.75403144 1.10947917 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.45861243 0.12701166
6 0.00000000 0.00000000 0.00000000 -0.12701166 0.45861243
7 0.00520781 0.05767188 0.03639123 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.63673364 -0.45328963
9 0.00000000 0.00000000 0.00000000 0.45328963 -1.63673364
10 0.01212415 -0.43850789 -0.19041070 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.80177301 0.22204920
12 0.00000000 0.00000000 0.00000000 -0.22204920 0.80177301
13 0.01726978 -0.19491153 0.07459949 0.00000000 0.00000000
14 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00053112 -0.00014709
17 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00014709 -0.00053112
19 0.00288649 -0.02570428 0.01686932 0.00000000 0.00000000
20 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00537450 0.00148846
23 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00148846 0.00537450
25 0.00185458 -0.28955050 0.20875346 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.67217616 0.18615765
27 0.00000000 0.00000000 0.00000000 -0.08325223 0.30060632
28 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.30060632 0.08325223
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.29825469 0.08260095
32 0.00000000 0.00000000 0.00000000 -0.18615765 0.67217616
33 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.08260095 0.29825469
35 -0.00005592 0.05745424 0.09389250 0.00000000 0.00000000
36 0.83246015 0.39471224 0.01184842 0.00000000 0.00000000
37 -0.03810890 0.53654103 0.16193501 0.00000000 0.00000000
38 -0.15050517 -0.64166362 -1.53016249 0.00000000 0.00000000
39 -0.14975165 2.75403101 1.10948103 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.45861250 0.12701168
41 0.00000000 0.00000000 0.00000000 -0.12701168 0.45861250
42 -0.00520780 0.05767191 -0.03639119 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.63673386 -0.45328969
44 0.00000000 0.00000000 0.00000000 0.45328969 -1.63673386
45 -0.01212418 -0.43850801 0.19041036 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.80177330 0.22204928
47 0.00000000 0.00000000 0.00000000 -0.22204928 0.80177330
48 -0.01726978 -0.19491141 -0.07459966 0.00000000 0.00000000
49 0.00095000 0.00512761 0.01257872 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00053112 0.00014709
52 0.00095000 0.00512761 0.01257872 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00014709 0.00053112
54 0.00288649 0.02570427 0.01686934 0.00000000 0.00000000
55 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00537452 -0.00148846
58 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00148846 -0.00537452
60 0.00185458 0.28955042 0.20875369 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.67217626 0.18615767
62 0.00000000 0.00000000 0.00000000 -0.08325224 0.30060636
63 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.30060636 0.08325224
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.29825474 0.08260097
67 0.00000000 0.00000000 0.00000000 -0.18615767 0.67217626
68 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.08260097 0.29825474
70 0.00005593 0.05745430 -0.09389246 0.00000000 0.00000000
6 7 8 9 10
1 -0.06704732 -0.21483686 0.00000000 0.00000000 1.75873971
2 1.61370138 0.08305827 0.00000000 0.00000000 0.86647273
3 -1.75978538 1.26740523 0.00000000 0.00000000 -4.08608380
4 3.14883048 -0.45615651 0.00000000 0.00000000 0.28129901
5 0.00000000 0.00000000 -0.01360811 -0.65250106 0.00000000
6 0.00000000 0.00000000 0.65250106 -0.01360811 0.00000000
7 -0.11220491 -0.52525376 0.00000000 0.00000000 -0.10430818
8 0.00000000 0.00000000 0.04795174 2.29925858 0.00000000
9 0.00000000 0.00000000 -2.29925858 0.04795174 0.00000000
10 1.15854952 2.05713528 0.00000000 0.00000000 0.35822203
11 0.00000000 0.00000000 -0.04542575 -2.17813890 0.00000000
12 0.00000000 0.00000000 2.17813890 -0.04542575 0.00000000
13 0.92217193 -1.72471968 0.00000000 0.00000000 -0.49137366
14 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
17 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
18 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
19 0.07254171 0.00278971 0.00000000 0.00000000 0.05676180
20 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00413599 -0.19831858 0.00000000
23 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
24 0.00000000 0.00000000 0.19831858 -0.00413599 0.00000000
25 0.84246360 -0.29260431 0.00000000 0.00000000 0.65022401
26 0.00000000 0.00000000 -0.01926469 -0.92373115 0.00000000
27 0.00000000 0.00000000 0.41310513 -0.00861543 0.00000000
28 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
29 0.00000000 0.00000000 -0.00861543 -0.41310513 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.00985955 -0.47275963 0.00000000
32 0.00000000 0.00000000 0.92373115 -0.01926469 0.00000000
33 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
34 0.00000000 0.00000000 0.47275963 -0.00985955 0.00000000
35 -0.10926315 -0.87926866 0.00000000 0.00000000 -0.08845412
36 0.06704718 -0.21483692 0.00000000 0.00000000 1.75874028
37 -1.61370121 0.08305830 0.00000000 0.00000000 0.86647608
38 1.75978474 1.26740406 0.00000000 0.00000000 -4.08607226
39 -3.14883018 -0.45615630 0.00000000 0.00000000 0.28129997
40 0.00000000 0.00000000 0.01360811 0.65250094 0.00000000
41 0.00000000 0.00000000 -0.65250094 0.01360811 0.00000000
42 -0.11220488 0.52525377 0.00000000 0.00000000 0.10430834
43 0.00000000 0.00000000 -0.04795173 -2.29925813 0.00000000
44 0.00000000 0.00000000 2.29925813 -0.04795173 0.00000000
45 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
46 0.00000000 0.00000000 0.04542575 2.17813873 0.00000000
47 0.00000000 0.00000000 -2.17813873 0.04542575 0.00000000
48 0.92217212 1.72472004 0.00000000 0.00000000 0.49136742
49 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
52 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
53 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
54 -0.07254170 0.00278972 0.00000000 0.00000000 0.05676192
55 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00413599 -0.19831857 0.00000000
58 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
59 0.00000000 0.00000000 0.19831857 -0.00413599 0.00000000
60 -0.84246351 -0.29260429 0.00000000 0.00000000 0.65022572
61 0.00000000 0.00000000 0.01926469 0.92373097 0.00000000
62 0.00000000 0.00000000 -0.41310505 0.00861543 0.00000000
63 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
64 0.00000000 0.00000000 0.00861543 0.41310505 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00985954 0.47275955 0.00000000
67 0.00000000 0.00000000 -0.92373097 0.01926469 0.00000000
68 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
69 0.00000000 0.00000000 -0.47275955 0.00985954 0.00000000
70 -0.10926312 0.87926867 0.00000000 0.00000000 0.08845420
11 12 13 14 15
1 0.02807639 -1.96298463 0.00000000 0.00000000 0.00000000
2 3.70745022 -3.84179972 0.00000000 0.00000000 0.00000000
3 22.90379969 7.90289604 0.00000000 0.00000000 0.00000000
4 0.36426745 -1.81075501 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.12332446 -1.40958367 0.00000000
6 0.00000000 0.00000000 -1.40958367 -0.12332446 0.00000000
7 -0.12577700 0.29777960 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.46508231 5.31583456 0.00000000
9 0.00000000 0.00000000 5.31583456 0.46508231 0.00000000
10 2.61089538 -2.48653747 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.08310366 -0.94986476 0.00000000
12 0.00000000 0.00000000 -0.94986476 -0.08310366 0.00000000
13 10.33823689 0.33806641 0.00000000 0.00000000 0.00000000
14 -0.00434932 -0.02328811 0.00000000 0.00000000 0.08350640
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011176
16 0.00000000 0.00000000 -0.00048535 0.00554753 0.00000000
17 -0.00434932 -0.02328811 0.00000000 0.00000000 -0.08350640
18 0.00000000 0.00000000 0.00554753 0.00048535 0.00000000
19 0.13287411 -0.14556125 0.00000000 0.00000000 0.00000000
20 0.00863419 -0.96863391 0.00000000 0.00000000 -0.54206343
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00072544
22 0.00000000 0.00000000 0.00033858 -0.00386997 0.00000000
23 0.00863419 -0.96863391 0.00000000 0.00000000 0.54206343
24 0.00000000 0.00000000 -0.00386997 -0.00033858 0.00000000
25 1.95295138 -1.90370866 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.18452154 -2.10905890 0.00000000
27 0.00000000 0.00000000 -0.94319982 -0.08252054 0.00000000
28 -0.13333239 0.19269460 0.00000000 0.00000000 0.01933296
29 0.00000000 0.00000000 0.08252054 -0.94319982 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002587
31 0.00000000 0.00000000 0.08201055 -0.93737067 0.00000000
32 0.00000000 0.00000000 -2.10905890 -0.18452154 0.00000000
33 -0.13333239 0.19269460 0.00000000 0.00000000 -0.01933296
34 0.00000000 0.00000000 -0.93737067 -0.08201055 0.00000000
35 -0.00316260 0.29267060 0.00000000 0.00000000 0.00000000
36 -0.02807527 1.96298401 0.00000000 0.00000000 0.00000000
37 -3.70744972 3.84179949 0.00000000 0.00000000 0.00000000
38 -22.90380224 -7.90289489 0.00000000 0.00000000 0.00000000
39 -0.36426728 1.81075501 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.12332448 -1.40958385 0.00000000
41 0.00000000 0.00000000 -1.40958385 -0.12332448 0.00000000
42 -0.12577696 0.29777954 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -0.46508237 5.31583524 0.00000000
44 0.00000000 0.00000000 5.31583524 0.46508237 0.00000000
45 2.61089526 -2.48653720 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.08310369 -0.94986507 0.00000000
47 0.00000000 0.00000000 -0.94986507 -0.08310369 0.00000000
48 10.33823708 0.33806621 0.00000000 0.00000000 0.00000000
49 0.00434934 0.02328810 0.00000000 0.00000000 0.08350640
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011176
51 0.00000000 0.00000000 0.00048535 -0.00554753 0.00000000
52 0.00434934 0.02328810 0.00000000 0.00000000 -0.08350640
53 0.00000000 0.00000000 -0.00554753 -0.00048535 0.00000000
54 -0.13287408 0.14556123 0.00000000 0.00000000 0.00000000
55 -0.00863376 0.96863368 0.00000000 0.00000000 -0.54206349
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00072544
57 0.00000000 0.00000000 -0.00033859 0.00387005 0.00000000
58 -0.00863376 0.96863368 0.00000000 0.00000000 0.54206349
59 0.00000000 0.00000000 0.00387005 0.00033859 0.00000000
60 -1.95295094 1.90370848 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.18452157 -2.10905916 0.00000000
62 0.00000000 0.00000000 -0.94319993 -0.08252055 0.00000000
63 -0.13333237 0.19269456 0.00000000 0.00000000 -0.01933296
64 0.00000000 0.00000000 0.08252055 -0.94319993 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00002587
66 0.00000000 0.00000000 0.08201056 -0.93737081 0.00000000
67 0.00000000 0.00000000 -2.10905916 -0.18452157 0.00000000
68 -0.13333237 0.19269456 0.00000000 0.00000000 0.01933296
69 0.00000000 0.00000000 -0.93737081 -0.08201056 0.00000000
70 -0.00316259 0.29267051 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.16477159 0.00000000 0.00000000 0.00000000
2 0.00000000 0.31655405 0.00000000 0.00000000 0.00000000
3 0.00000000 1.47324230 0.00000000 0.00000000 0.00000000
4 0.00000000 -0.33325952 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.31866932 -1.38763956 -0.33869584
6 0.00000000 0.00000000 1.38763956 -0.31866932 0.01077776
7 0.00000000 -1.08529366 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 1.10818942 4.82558998 1.44880171
9 0.00000000 0.00000000 -4.82558998 1.10818942 -0.04610283
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66 67 68 69 70
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26 -0.02538898 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.20971588 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 -2.13858149 -0.10331430 -59.24261164 59.98826211
37 0.00000000 -46.14514217 8.19111642 27.06331846 -36.71233808
38 0.00000000 -4.88891999 -3.27046406 33.44086777 -43.25696033
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47 -0.52663117 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.20660582 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.04159132 0.27002349 -3.71290856 3.79835907
53 1.70658757 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -2.77649824 -2.64504784 -3.30925258 3.35979152
55 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.18389638 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
59 1.51900502 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -20.84479045 4.79422212 -2.02189624 0.13383947
61 0.02538898 0.00000000 0.00000000 0.00000000 0.00000000
62 0.09378779 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
64 0.01135430 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.20429353 0.00000000 0.00000000 0.00000000 0.00000000
67 0.20971588 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
69 -1.68748778 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -24.63833287 11.85224930 -0.51727680 -1.01248443
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.83246015 -0.39471224 0.01184842 0.00000000 0.00000000
2 0.03810890 -0.53654103 0.16193501 0.00000000 0.00000000
3 0.15050517 0.64166362 -1.53016249 0.00000000 0.00000000
4 0.14975165 -2.75403101 1.10948103 0.00000000 0.00000000
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13 -0.01726978 -0.19491141 0.07459966 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00054731 -0.00006461
17 -0.00095000 -0.00512761 0.01257872 0.00000000 0.00000000
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19 -0.00288649 -0.02570427 0.01686934 0.00000000 0.00000000
20 -0.00001092 -0.11997040 0.18950408 0.00000000 0.00000000
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25 -0.00185458 -0.28955042 0.20875369 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 -0.08177378 -0.69266778
33 0.00009423 0.03754633 0.02695584 0.00000000 0.00000000
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36 -0.83245962 0.39471255 0.01184840 0.00000000 0.00000000
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52 -0.00095000 0.00512762 0.01257872 0.00000000 0.00000000
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54 -0.00288649 0.02570428 0.01686932 0.00000000 0.00000000
55 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
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58 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
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60 -0.00185458 0.28955050 0.20875346 0.00000000 0.00000000
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63 -0.00009422 0.03754631 -0.02695587 0.00000000 0.00000000
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70 -0.00005592 0.05745424 -0.09389250 0.00000000 0.00000000
6 7 8 9 10
1 -0.06704718 0.21483692 0.00000000 0.00000000 -1.75874028
2 1.61370121 -0.08305830 0.00000000 0.00000000 -0.86647608
3 -1.75978474 -1.26740406 0.00000000 0.00000000 4.08607226
4 3.14883018 0.45615630 0.00000000 0.00000000 -0.28129997
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10 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
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28 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
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33 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
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37 -1.61370138 -0.08305827 0.00000000 0.00000000 -0.86647273
38 1.75978538 -1.26740523 0.00000000 0.00000000 4.08608380
39 -3.14883048 0.45615651 0.00000000 0.00000000 -0.28129901
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11 12 13 14 15
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16 17 18 19 20
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36 0.00000000 -2.13858149 -0.10331430 -59.24260910 59.98826463
37 0.00000000 -46.14514213 8.19111643 27.06331692 -36.71233922
38 0.00000000 -4.88891998 -3.27046406 33.44086595 -43.25696175
39 0.00000000 -0.38549718 0.20918422 17.01077525 -16.41074353
40 -0.02088856 0.00000000 0.00000000 0.00000000 0.00000000
41 0.34691722 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -17.78985265 9.22251484 0.79821140 -1.09082657
43 -0.10675725 0.00000000 0.00000000 0.00000000 0.00000000
44 1.77302444 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 90.32001297 -28.89667203 -1.06533037 8.91219661
46 -0.03188327 0.00000000 0.00000000 0.00000000 0.00000000
47 0.52951739 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 5.77782802 0.79918247 -0.36203356 3.67069881
49 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.10332012 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
53 -1.71594058 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -2.77649826 -2.64504784 -3.30925244 3.35979166
55 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.09196351 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
59 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -20.84479048 4.79422212 -2.02189623 0.13383955
61 0.01269661 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.09430180 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
64 0.00567809 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.10216378 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.21086524 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
69 1.69673610 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -24.63833286 11.85224930 -0.51727684 -1.01248441
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.59182718
2 0.14275543
3 0.21057052
4 0.45929051
5 0.45929051
6 0.48594783
7 0.74706471
8 0.76372024
9 0.76372024
10 1.05240065
11 1.06931258
12 1.34302195
13 1.70155747
14 1.70155747
15 1.94040026
16 1.94040026
17 2.05274326
18 2.19104564
19 2.19104564
20 2.51577832
21 2.51577832
22 2.55104522
23 2.55104522
24 2.61723945
25 2.92670589
26 3.27180529
27 3.27180529
28 3.28751880
29 3.44461838
30 4.25787732
31 4.25787732
32 4.49939103
33 4.90198479
34 4.90198479
35 5.06474196
36 5.70501285
37 5.70501285
38 6.21323742
39 6.21323742
40 6.73500792
41 6.73500792
42 7.31477800
43 7.31477800
44 7.53554392
45 7.62874559
46 7.62874559
47 7.69674899
48 7.73078805
49 7.73078805
50 7.99991846
51 7.99991846
52 8.26806093
53 8.26806093
54 8.79489334
55 9.15614601
56 9.15614601
57 9.48835541
58 9.56295484
59 9.82733040
60 9.82733040
61 9.87666162
62 9.87666162
63 10.08345942
64 12.44747006
65 12.67934160
66 12.67934160
67 12.87667184
68 16.13093252
69 25.55922573
70 25.91061263
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.59182718
2 0.14275543
3 0.21057052
4 0.45929051
5 0.45929051
6 0.48594783
7 0.74706471
8 0.76372024
9 0.76372024
10 1.05240065
11 1.06931258
12 1.34302195
13 1.70155747
14 1.70155747
15 1.94040026
16 1.94040026
17 2.05274326
18 2.19104564
19 2.19104564
20 2.51577832
21 2.51577832
22 2.55104522
23 2.55104522
24 2.61723945
25 2.92670589
26 3.27180529
27 3.27180529
28 3.28751880
29 3.44461838
30 4.25787732
31 4.25787732
32 4.49939103
33 4.90198479
34 4.90198479
35 5.06474196
36 5.70501285
37 5.70501285
38 6.21323742
39 6.21323742
40 6.73500792
41 6.73500792
42 7.31477800
43 7.31477800
44 7.53554392
45 7.62874559
46 7.62874559
47 7.69674899
48 7.73078805
49 7.73078805
50 7.99991846
51 7.99991846
52 8.26806093
53 8.26806093
54 8.79489334
55 9.15614601
56 9.15614601
57 9.48835541
58 9.56295484
59 9.82733040
60 9.82733040
61 9.87666162
62 9.87666162
63 10.08345942
64 12.44747006
65 12.67934160
66 12.67934160
67 12.87667184
68 16.13093252
69 25.55922573
70 25.91061263
Total CPU time for UHF = 3.303 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.738 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 | 0.734583 | 19.989011 |
| 2 | 0.774020 | 21.062169 |
| 3 | 0.802398 | 21.834354 |
| 4 | 0.857384 | 23.330597 |
| 5 | 1.051118 | 28.602369 |
| 6 | 1.051118 | 28.602369 |
| 7 | 1.077775 | 29.327752 |
| 8 | 1.149699 | 31.284904 |
| 9 | 1.149699 | 31.284904 |
| 10 | 1.211423 | 32.964500 |
| 11 | 1.338892 | 36.433104 |
| 12 | 1.355547 | 36.886324 |
| 13 | 1.355547 | 36.886324 |
| 14 | 1.384615 | 37.677289 |
| 15 | 1.385843 | 37.710697 |
| 16 | 1.385843 | 37.710697 |
| 17 | 1.644228 | 44.741718 |
| 18 | 1.661140 | 45.201915 |
| 19 | 1.677255 | 45.640431 |
| 20 | 1.753023 | 47.702188 |
-------------------------------------------------------------
*** 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| -16.104438 -16.104438| -0.408130 -0.408130| 0.953880 0.953880| -16.493745 -16.493745|
| 2| 3.884573 3.884573| -0.246484 -0.246484| 0.991920 0.991920| 3.640080 3.640080|
| 3| 5.729916 5.729916| -0.230215 -0.230215| 0.993504 0.993504| 5.501196 5.501196|
| 4| 12.497931 12.497931| -0.565896 -0.565896| 0.985638 0.985638| 11.940163 11.940163|
| 5| 12.497931 12.497931| -0.565896 -0.565896| 0.985638 0.985638| 11.940163 11.940163|
| 6| 13.223314 13.223314| -0.726336 -0.726336| 0.977007 0.977007| 12.513678 12.513678|
| 7| 20.328666 20.328666| -0.822258 -0.822258| 0.944258 0.944258| 19.552242 19.552242|
| 8| 20.781886 20.781886| -0.621825 -0.621825| 0.976344 0.976344| 20.174771 20.174771|
| 9| 20.781886 20.781886| -0.621825 -0.621825| 0.976344 0.976344| 20.174771 20.174771|
| 10| 28.637280 28.637280| -2.227776 -2.227776| 0.277744 0.277744| 28.018529 28.018529|
| 11| 29.097478 29.097478| -0.466230 -0.466230| 0.975095 0.975095| 28.642860 28.642860|
| 12| 36.545489 36.545489| -3.309400 -3.309400| 0.402477 0.402477| 35.213531 35.213531|
| 13| 46.301737 46.301737| -1.248211 -1.248211| 0.919320 0.919320| 45.154231 45.154231|
| 14| 46.301737 46.301737| -1.248211 -1.248211| 0.919320 0.919320| 45.154231 45.154231|
| 15| 52.800981 52.800981| -0.695307 -0.695307| 0.897470 0.897470| 52.176963 52.176963|
| 16| 52.800981 52.800981| -0.695307 -0.695307| 0.897470 0.897470| 52.176963 52.176963|
| 17| 55.857989 55.857989| -1.479397 -1.479397| 0.725683 0.725683| 54.784416 54.784416|
| 18| 59.621389 59.621389| -1.526171 -1.526171| 0.869740 0.869740| 58.294016 58.294016|
| 19| 59.621389 59.621389| -1.526171 -1.526171| 0.869740 0.869740| 58.294016 58.294016|
| 20| 68.457815 68.457815| -1.381680 -1.381680| 0.792601 0.792601| 67.362694 67.362694|
| 21| 68.457815 68.457815| -1.381680 -1.381680| 0.792601 0.792601| 67.362694 67.362694|
| 22| 69.417476 69.417476| -1.433221 -1.433221| 0.882552 0.882552| 68.152584 68.152584|
| 23| 69.417476 69.417476| -1.433221 -1.433221| 0.882552 0.882552| 68.152584 68.152584|
| 24| 71.218713 71.218713| -1.922036 -1.922036| 0.808742 0.808742| 69.664282 69.664282|
| 25| 79.639724 79.639724| 2.847955 2.847955| 0.263245 0.263245| 80.389433 80.389433|
| 26| 89.030357 89.030357| -3.440429 -3.440429| 0.200761 0.200761| 88.339652 88.339652|
| 27| 89.030357 89.030357| -3.440429 -3.440429| 0.200761 0.200761| 88.339652 88.339652|
| 28| 89.457943 89.457943| -3.850304 -3.850304| 0.172824 0.172824| 88.792517 88.792517|
| 29| 93.732841 93.732841| 2.096585 2.096585| 0.071962 0.071962| 93.883716 93.883716|
| 30| 115.862743 115.862743| -1.395153 -1.395153| 0.390110 0.390110| 115.318481 115.318481|
| 31| 115.862743 115.862743| -1.395153 -1.395153| 0.390110 0.390110| 115.318481 115.318481|
| 32| 122.434666 122.434666| 1.854710 1.854710| 0.212830 0.212830| 122.829405 122.829405|
| 33| 133.389800 133.389800| -2.046240 -2.046240| 0.392196 0.392196| 132.587274 132.587274|
| 34| 133.389800 133.389800| -2.046240 -2.046240| 0.392196 0.392196| 132.587274 132.587274|
| 35| 137.818648 137.818648| -0.250998 -0.250998| 0.380440 0.380440| 137.723159 137.723159|
| 36| 155.241307 155.241307| -0.582900 -0.582900| 0.924893 0.924893| 154.702187 154.702187|
| 37| 155.241307 155.241307| -0.582900 -0.582900| 0.924893 0.924893| 154.702187 154.702187|
| 38| 169.070802 169.070802| -0.959741 -0.959741| 0.851137 0.851137| 168.253930 168.253930|
| 39| 169.070802 169.070802| -0.959741 -0.959741| 0.851137 0.851137| 168.253930 168.253930|
| 40| 183.268900 183.268900| -2.545558 -2.545558| 0.677863 0.677863| 181.543360 181.543360|
| 41| 183.268900 183.268900| -2.545558 -2.545558| 0.677863 0.677863| 181.543360 181.543360|
| 42| 199.045248 199.045248| -2.884943 -2.884943| 0.503195 0.503195| 197.593558 197.593558|
| 43| 199.045248 199.045248| -2.884943 -2.884943| 0.503195 0.503195| 197.593558 197.593558|
| 44| 205.052594 205.052594| 0.006281 0.006281| 0.463784 0.463784| 205.055508 205.055508|
| 45| 207.588741 207.588741| -0.331028 -0.331028| 0.714846 0.714846| 207.352107 207.352107|
| 46| 207.588741 207.588741| -0.331028 -0.331028| 0.714846 0.714846| 207.352107 207.352107|
| 47| 209.439208 209.439208| -1.810385 -1.810385| 0.714840 0.714840| 208.145072 208.145072|
| 48| 210.365458 210.365458| -2.160339 -2.160339| 0.756172 0.756172| 208.731871 208.731871|
| 49| 210.365458 210.365458| -2.160339 -2.160339| 0.756172 0.756172| 208.731871 208.731871|
| 50| 217.688869 217.688869| -2.285829 -2.285829| 0.450682 0.450682| 216.658687 216.658687|
| 51| 217.688869 217.688869| -2.285829 -2.285829| 0.450682 0.450682| 216.658687 216.658687|
| 52| 224.985398 224.985398| -2.706280 -2.706280| 0.577625 0.577625| 223.422183 223.422183|
| 53| 224.985398 224.985398| -2.706280 -2.706280| 0.577625 0.577625| 223.422183 223.422183|
| 54| 239.321238 239.321238| -6.205446 -6.205446| 0.087711 0.087711| 238.776950 238.776950|
| 55| 249.151424 249.151424| 16.880916 16.880916| 0.008824 0.008824| 249.300373 249.300373|
| 56| 249.151424 249.151424| 16.880916 16.880916| 0.008824 0.008824| 249.300373 249.300373|
| 57| 258.191302 258.191302| -2.415248 -2.415248| 0.744042 0.744042| 256.394257 256.394257|
| 58| 260.221256 260.221256| -4.110386 -4.110386| 0.382394 0.382394| 258.649469 258.649469|
| 59| 267.415281 267.415281| -2.623413 -2.623413| 0.740880 0.740880| 265.471647 265.471647|
| 60| 267.415281 267.415281| -2.623413 -2.623413| 0.740880 0.740880| 265.471647 265.471647|
| 61| 268.757652 268.757652| -2.708764 -2.708764| 0.587497 0.587497| 267.166262 267.166262|
| 62| 268.757652 268.757652| -2.708764 -2.708764| 0.587497 0.587497| 267.166262 267.166262|
| 63| 274.384907 274.384907| -0.471764 -0.471764| 0.439665 0.439665| 274.177489 274.177489|
| 64| 338.712913 338.712913| 0.087294 0.087294| 0.693793 0.693793| 338.773477 338.773477|
| 65| 345.022459 345.022459| 1.155721 1.155721| 0.405697 0.405697| 345.491331 345.491331|
| 66| 345.022459 345.022459| 1.155721 1.155721| 0.405697 0.405697| 345.491331 345.491331|
| 67| 350.392088 350.392088| -0.507141 -0.507141| 0.522626 0.522626| 350.127043 350.127043|
| 68| 438.945032 438.945032| -1.420354 -1.420354| 0.843894 0.843894| 437.746403 437.746403|
| 69| 695.501958 695.501958| -1.116512 -1.116512| 0.355777 0.355777| 695.104728 695.104728|
| 70| 705.063682 705.063682| -2.142603 -2.142603| 0.897762 0.897762| 703.140136 703.140136|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -16.493745 eV
UG0W0 LUMO energy: 3.640080 eV
UG0W0 HOMO-LUMO gap : 20.133826 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.190962 au
RPA@UG0W0 correlation energy: -0.057640 au
GM@UG0W0 total energy : -1.240701 au
GM@UG0W0 correlation energy: -0.107379 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.392342 | 10.676177 |
| 2 | 0.501986 | 13.659732 |
| 3 | 0.508693 | 13.842246 |
| 4 | 0.590293 | 16.062701 |
| 5 | 0.622665 | 16.943581 |
| 6 | 0.622665 | 16.943581 |
| 7 | 0.699151 | 19.024877 |
| 8 | 0.742679 | 20.209313 |
| 9 | 0.742679 | 20.209313 |
| 10 | 0.825141 | 22.453235 |
| 11 | 0.957853 | 26.064503 |
| 12 | 0.981883 | 26.718389 |
| 13 | 0.981883 | 26.718389 |
| 14 | 1.007576 | 27.417541 |
| 15 | 1.016428 | 27.658412 |
| 16 | 1.016428 | 27.658412 |
| 17 | 1.221896 | 33.249471 |
| 18 | 1.323958 | 36.026729 |
| 19 | 1.334351 | 36.309532 |
| 20 | 1.341967 | 36.516779 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 0.000000 -0.000000 0.000000 0.000000
2 -0.000000 -0.000000 1.200679 1.441629 0.482452
3 -0.000000 0.000000 0.000003 0.000000 0.000000
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6 0.000000 -0.000000 0.000000 0.000000 0.000000
7 -0.000000 0.000000 0.000000 0.000000 0.000000
8 -1.105863 0.449451 -0.000000 1.424940 0.705515
9 -0.449451 -1.105863 -0.000000 1.424940 0.705515
10 0.000000 0.000000 0.759456 0.576774 0.317280
11 -0.000000 0.000000 0.000000 0.000000 0.000000
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 -0.000000 0.000000 -0.000000 0.000000 0.000000
14 -0.000000 0.000000 -0.000000 0.000000 0.000000
15 0.000000 0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 0.000000 0.000000 0.000000
17 -0.000000 0.000000 0.000000 0.000000 0.000000
18 -0.000000 -0.000000 0.000000 0.000000 0.000000
19 0.000000 -0.000000 -0.000000 0.000000 0.000000
20 -0.000000 -0.000000 -0.022484 0.000506 0.000452
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.676177 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.647770
1A -> 6A = 0.279070
1B -> 2B = 0.647770
1B -> 6B = 0.279070
-------------------------------------------------------------
Excitation n. 2: 13.659732 eV f = 0.4825 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = 0.705575
1B -> 2B = -0.705575
-------------------------------------------------------------
Excitation n. 3: 13.842246 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.699785
1B -> 3B = -0.699785
-------------------------------------------------------------
Excitation n. 4: 16.062701 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706988
1B -> 3B = 0.706988
-------------------------------------------------------------
Excitation n. 5: 16.943581 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.703824
1B -> 4B = -0.232315
1B -> 5B = -0.665378
-------------------------------------------------------------
Excitation n. 6: 16.943581 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.703824
1B -> 4B = 0.665378
1B -> 5B = -0.232315
-------------------------------------------------------------
Excitation n. 7: 19.024877 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.283482
1A -> 6A = -0.639721
1B -> 2B = 0.283482
1B -> 6B = -0.639721
-------------------------------------------------------------
Excitation n. 8: 20.209313 eV f = 0.7055 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.702336
1B -> 4B = -0.619312
1B -> 5B = 0.341188
-------------------------------------------------------------
Excitation n. 9: 20.209313 eV f = 0.7055 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.702336
1B -> 4B = -0.341188
1B -> 5B = -0.619312
-------------------------------------------------------------
Excitation n. 10: 22.453235 eV f = 0.3173 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = 0.705948
1B -> 6B = -0.705948
-------------------------------------------------------------
Excitation n. 11: 26.064503 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.702998
1B -> 7B = -0.702998
-------------------------------------------------------------
Excitation n. 12: 26.718389 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.648843
1A -> 9A = 0.278398
1B -> 8B = 0.669678
1B -> 9B = 0.223683
-------------------------------------------------------------
Excitation n. 13: 26.718389 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.278398
1A -> 9A = -0.648843
1B -> 8B = 0.223683
1B -> 9B = -0.669678
-------------------------------------------------------------
Excitation n. 14: 27.417541 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.703145
1B -> 7B = -0.703145
-------------------------------------------------------------
Excitation n. 15: 27.658412 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.695872
1A -> 9A = 0.123888
1B -> 8B = -0.703744
-------------------------------------------------------------
Excitation n. 16: 27.658412 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.123888
1A -> 9A = 0.695872
1B -> 9B = -0.703744
-------------------------------------------------------------
Excitation n. 17: 33.249471 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.700776
1B -> 10B = -0.700776
-------------------------------------------------------------
Excitation n. 18: 36.026729 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = 0.702838
1B -> 11B = -0.702838
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Excitation n. 19: 36.309532 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = -0.703279
1B -> 10B = -0.703279
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Excitation n. 20: 36.516779 eV f = 0.0005 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = 0.706082
1B -> 11B = 0.706082
Thomas-Reiche-Kuhn sum rule = 2.211213
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Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -1.1333218323
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.539 seconds
Total CPU time for QuAcK = 20.766 seconds
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