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sfBSE/output/H2/SF-BSE/h2_sf_bse_56.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000138 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.294648 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 6.1416099077
------------------
Nuclear repulsion energy = 0.1628237571
------------------
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 = 0.960 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9918901479 | -0.6232407503 | 1.000000 |
| 2 | -0.9987140208 | -0.6255408234 | 0.014951 |
| 3 | -0.9994848193 | -0.6258568548 | 0.006101 |
| 4 | -0.9995900633 | -0.6259504627 | 0.002448 |
| 5 | -0.9996054996 | -0.6259867525 | 0.000974 |
| 6 | -0.9996078224 | -0.6260013692 | 0.000386 |
| 7 | -0.9996081757 | -0.6260072399 | 0.000153 |
| 8 | -0.9996082297 | -0.6260095838 | 0.000061 |
| 9 | -0.9996082380 | -0.6260105157 | 0.000024 |
| 10 | -0.9996082393 | -0.6260108852 | 0.000010 |
| 11 | -0.9996082395 | -0.6260110314 | 0.000004 |
| 12 | -0.9996082395 | -0.6260110893 | 0.000002 |
| 13 | -0.9996082395 | -0.6260111121 | 0.000001 |
| 14 | -0.9996082395 | -0.6260111212 | 0.000000 |
| 15 | -0.9996082395 | -0.6260111247 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3248009043 au
One-electron a energy: -1.3248009043 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0023714883 au
Kinetic a energy: 1.0023714883 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3271723926 au
Potential a energy: -2.3271723926 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1623689077 au
Two-electron aa energy: 0.1623689077 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7883800324 au
Hartree aa energy: 0.7883800324 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6260111247 au
Exchange a energy: -0.6260111247 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1624319966 au
Nuclear repulsion: 0.1628237571 au
UHF energy: -0.9996082395 au
-------------------------------------------------
UHF HOMO a energy: -13.372512 eV
UHF LUMO a energy: 6.290568 eV
UHF HOMOa-LUMOa gap: 19.663080 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.803567 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 0.70443441 -0.72604960 -0.00029671 0.08088192 -0.11469847
2 -0.00357770 0.00332923 -0.14677276 0.19024667 -0.04579865
3 -0.00591554 0.00467986 1.67987657 -1.94540016 0.53767807
4 -0.00547178 -0.00183458 -1.25225043 1.59962444 -0.29040143
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00044399 0.00032598 -0.02546610 -0.04396705 0.55768744
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00120508 -0.00074840 0.08886403 0.15463050 -2.01785198
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00126580 0.00129280 -0.06948569 -0.10995228 1.06355134
14 0.00050805 -0.00050498 -0.01590996 0.01726618 -0.00482108
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00050805 -0.00050498 -0.01590996 0.01726618 -0.00482108
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00048454 -0.00052061 -0.01662744 0.01615882 -0.00899615
20 0.00053836 -0.00076568 -0.18015425 0.20118892 -0.07208159
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00053836 -0.00076568 -0.18015425 0.20118892 -0.07208159
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00076676 -0.00055642 -0.17851963 0.20403009 -0.05420726
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00024785 0.00016572 -0.01628648 -0.02837653 0.36382632
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 0.00024785 0.00016572 -0.01628648 -0.02837653 0.36382632
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00060177 0.00041378 -0.03598096 -0.06278226 0.81509775
36 0.70443346 0.72605072 -0.00029685 -0.08088194 -0.11469845
37 -0.00357767 -0.00332922 -0.14677268 -0.19024672 -0.04579879
38 -0.00591554 -0.00467978 1.67987578 1.94540069 0.53767928
39 -0.00547192 0.00183435 -1.25224979 -1.59962484 -0.29040233
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00044395 0.00032606 0.02546614 -0.04396682 -0.55768726
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00120495 -0.00074867 -0.08886416 0.15462965 2.01785134
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00126565 0.00129299 0.06948576 -0.10995183 -1.06355090
49 0.00050805 0.00050498 -0.01590995 -0.01726618 -0.00482108
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00050805 0.00050498 -0.01590995 -0.01726618 -0.00482108
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00048454 0.00052061 -0.01662743 -0.01615883 -0.00899616
55 0.00053836 0.00076567 -0.18015417 -0.20118898 -0.07208173
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00053836 0.00076567 -0.18015417 -0.20118898 -0.07208173
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00076677 0.00055642 -0.17851954 -0.20403015 -0.05420739
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00024783 0.00016577 0.01628650 -0.02837638 -0.36382621
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 -0.00024783 0.00016577 0.01628650 -0.02837638 -0.36382621
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00060171 0.00041389 0.03598101 -0.06278192 -0.81509749
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01061793
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05138262
3 0.00000000 0.00000000 0.00000000 0.00000000 0.53921279
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.51814209
5 -0.26943733 0.45517797 -0.29310274 -0.41076198 0.00000000
6 -0.45517797 -0.26943733 -0.41076198 0.29310274 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43787702
8 0.97297382 -1.64370785 1.05761777 1.48217369 0.00000000
9 1.64370785 0.97297382 1.48217369 -1.05761777 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.57441853
11 -0.54154381 0.91486511 -0.61245726 -0.85831391 0.00000000
12 -0.91486511 -0.54154381 -0.85831391 0.61245726 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.04776272
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221227
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00026318 -0.00044461 -0.00028986 -0.00040621 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221227
18 0.00044461 0.00026318 -0.00040621 0.00028986 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00761280
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06093295
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00113103 0.00191071 0.00124024 0.00173811 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06093295
24 -0.00191071 -0.00113103 0.00173811 -0.00124024 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03580479
26 -0.39255342 0.66316598 -0.42602388 -0.59704121 0.00000000
27 -0.29657684 -0.17555523 -0.26700494 0.19052367 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270438
29 -0.17555523 0.29657684 -0.19052367 -0.26700494 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.17564129 0.29672223 -0.19042834 -0.26687134 0.00000000
32 -0.66316598 -0.39255342 -0.59704121 0.42602388 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270438
34 -0.29672223 -0.17564129 -0.26687134 0.19042834 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63059468
36 0.00000000 0.00000000 0.00000000 0.00000000 0.01061790
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05138255
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.53921226
39 0.00000000 0.00000000 0.00000000 0.00000000 0.51814190
40 -0.26943630 0.45517623 0.29310401 0.41076376 0.00000000
41 -0.45517623 -0.26943630 0.41076376 -0.29310401 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.43787733
43 0.97297009 -1.64370155 -1.05762235 -1.48218011 0.00000000
44 1.64370155 0.97297009 -1.48218011 1.05762235 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.57441966
46 -0.54154163 0.91486144 0.61245979 0.85831745 0.00000000
47 -0.91486144 -0.54154163 0.85831745 -0.61245979 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.04776325
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00221226
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00026318 0.00044461 -0.00028985 -0.00040621 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00221226
53 -0.00044461 -0.00026318 -0.00040621 0.00028985 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00761279
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06093288
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00113103 -0.00191073 0.00124023 0.00173809 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06093288
59 0.00191073 0.00113103 0.00173809 -0.00124023 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03580474
61 -0.39255192 0.66316344 0.42602573 0.59704379 0.00000000
62 -0.29657571 -0.17555455 0.26700610 -0.19052450 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270458
64 -0.17555455 0.29657571 0.19052450 0.26700610 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.17564062 0.29672110 0.19042917 0.26687250 0.00000000
67 -0.66316344 -0.39255192 0.59704379 -0.42602573 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270458
69 -0.29672110 -0.17564062 0.26687250 -0.19042917 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63059513
11 12 13 14 15
1 -2.11578281 2.01132314 -0.01092643 0.00000000 0.00000000
2 -0.91233650 0.96072407 0.05674964 0.00000000 0.00000000
3 4.88490771 -4.82893045 0.00331168 0.00000000 0.00000000
4 -0.44754606 0.65562154 -0.04035842 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.62126179 1.46531062
6 0.00000000 0.00000000 0.00000000 -1.46531062 -0.62126179
7 0.09450187 0.05097289 1.53328937 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.35722551 -5.55976184
9 0.00000000 0.00000000 0.00000000 5.55976184 2.35722551
10 -0.35045651 -0.18529528 -5.80941101 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.44471138 1.04889810
12 0.00000000 0.00000000 0.00000000 -1.04889810 -0.44471138
13 0.08473449 0.11708577 1.03808668 0.00000000 0.00000000
14 -0.04509404 0.04041574 0.00421529 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00128127 -0.00302202
17 -0.04509404 0.04041574 0.00421529 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00302202 0.00128127
19 -0.04800697 0.04069488 -0.01756674 0.00000000 0.00000000
20 -0.70999523 0.68259464 -0.05441462 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00814739 0.01921647
23 -0.70999523 0.68259464 -0.05441462 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.01921647 -0.00814739
25 -0.69830546 0.67760618 0.08158218 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.91868418 2.16681230
27 0.00000000 0.00000000 0.00000000 -0.96902792 -0.41084805
28 0.06269931 0.03268687 1.01496473 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.41084805 0.96902792
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.41097862 0.96933589
32 0.00000000 0.00000000 0.00000000 -2.16681230 -0.91868418
33 0.06269931 0.03268687 1.01496473 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.96933589 -0.41097862
35 0.14175125 0.07400394 2.27230048 0.00000000 0.00000000
36 -2.11577752 -2.01132867 -0.01092650 0.00000000 0.00000000
37 -0.91233398 -0.96072646 0.05674962 0.00000000 0.00000000
38 4.88489512 4.82894329 0.00331194 0.00000000 0.00000000
39 -0.44754436 -0.65562271 -0.04035855 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.62126006 1.46530656
41 0.00000000 0.00000000 0.00000000 -1.46530656 -0.62126006
42 -0.09450198 0.05097268 -1.53328870 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.35721895 -5.55974637
44 0.00000000 0.00000000 0.00000000 5.55974637 2.35721895
45 0.35045691 -0.18529449 5.80940845 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.44471010 1.04889509
47 0.00000000 0.00000000 0.00000000 -1.04889509 -0.44471010
48 -0.08473474 0.11708560 -1.03808610 0.00000000 0.00000000
49 -0.04509393 -0.04041586 0.00421529 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00128128 0.00302202
52 -0.04509393 -0.04041586 0.00421529 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00302202 -0.00128128
54 -0.04800687 -0.04069500 -0.01756674 0.00000000 0.00000000
55 -0.70999346 -0.68259652 -0.05441466 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00814739 -0.01921648
58 -0.70999346 -0.68259652 -0.05441466 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.01921648 0.00814739
60 -0.69830370 -0.67760803 0.08158211 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.91868163 2.16680630
62 0.00000000 0.00000000 0.00000000 -0.96902524 -0.41084692
63 -0.06269938 0.03268673 -1.01496429 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.41084692 0.96902524
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.41097749 0.96933320
67 0.00000000 0.00000000 0.00000000 -2.16680630 -0.91868163
68 -0.06269938 0.03268673 -1.01496429 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.96933320 -0.41097749
70 -0.14175140 0.07400363 -2.27229950 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.03440062 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04952207 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.26461090 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18507200 0.00000000 0.00000000
5 0.07067360 -1.59220462 0.00000000 -0.04110552 0.00517330
6 1.59220462 0.07067360 0.00000000 0.00517330 0.04110552
7 0.00000000 0.00000000 1.48076018 0.00000000 0.00000000
8 -0.26858528 6.05095464 0.00000000 0.15922590 -0.02003925
9 -6.05095464 -0.26858528 0.00000000 -0.02003925 -0.15922590
10 0.00000000 0.00000000 -5.64609974 0.00000000 0.00000000
11 0.05188701 -1.16896175 0.00000000 -0.03550066 0.00446791
12 1.16896175 0.05188701 0.00000000 0.00446791 0.03550066
13 0.00000000 0.00000000 1.18412828 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.02325244 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00017019 -0.00383417 0.00000000 -0.10311449 0.01297739
17 0.00000000 0.00000000 -0.02325244 0.00000000 0.00000000
18 0.00383417 0.00017019 0.00000000 0.01297739 0.10311449
19 0.00000000 0.00000000 0.04893167 0.00000000 0.00000000
20 0.00000000 0.00000000 0.19658099 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00110611 0.02491947 0.00000000 0.75657310 -0.09521792
23 0.00000000 0.00000000 0.19658099 0.00000000 0.00000000
24 -0.02491947 -0.00110611 0.00000000 -0.09521792 -0.75657310
25 0.00000000 0.00000000 -0.29944902 0.00000000 0.00000000
26 0.10437174 -2.35138982 0.00000000 -0.05980411 0.00752660
27 1.05157349 0.04667646 0.00000000 0.00336600 0.02674521
28 0.00000000 0.00000000 0.97582160 0.00000000 0.00000000
29 0.04667646 -1.05157349 0.00000000 -0.02674521 0.00336600
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.04666072 -1.05121875 0.00000000 -0.02670671 0.00336115
32 2.35138982 0.10437174 0.00000000 0.00752660 0.05980411
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32 -3.61173857 -0.32951013 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.71807061 0.03894141 0.00994467
34 -1.61569416 -0.14740480 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.84869333 0.08959954 0.02071936
36 0.00000000 0.00000000 0.06465840 53.77914005 -54.61110122
37 0.00000000 0.00000000 0.00893973 -26.10437623 26.41806052
38 0.00000000 0.00000000 -0.13267206 -31.63318191 32.31148514
39 0.00000000 0.00000000 0.06041050 -15.17184818 15.26122405
40 0.08987232 -0.98508446 0.00000000 0.00000000 0.00000000
41 0.98508446 0.08987232 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.13271923 -0.04986902 0.01542760
43 -0.58884976 6.45434291 0.00000000 0.00000000 0.00000000
44 -6.45434291 -0.58884976 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.98042940 0.18552263 -0.05900671
46 0.04413711 -0.48378393 0.00000000 0.00000000 0.00000000
47 0.48378393 0.04413711 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.58553200 -0.00704098 0.04341291
49 0.00000000 0.00000000 0.01012887 3.49471542 -3.52924571
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00024450 -0.00267993 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01012887 3.49471542 -3.52924571
53 0.00267993 0.00024450 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02814203 3.49189225 -3.52795166
55 0.00000000 0.00000000 0.00257930 3.23381628 -3.32310918
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00019926 0.00218408 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.00257930 3.23381628 -3.32310918
59 -0.00218408 -0.00019926 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.03516894 3.23385870 -3.33014851
61 0.32951447 -3.61178612 0.00000000 0.00000000 0.00000000
62 1.61523985 0.14736335 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.71807431 -0.03894142 0.00994469
64 0.14736335 -1.61523985 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.14740674 -1.61571541 0.00000000 0.00000000 0.00000000
67 3.61178612 0.32951447 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.71807431 -0.03894142 0.00994469
69 1.61571541 0.14740674 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.84870160 -0.08959955 0.02071940
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49389464 0.53983943 -0.05550806 -0.00728403 0.12907419
2 0.01060637 0.01683769 0.24034158 0.27526211 0.05586267
3 -0.52304783 -0.56757846 -2.02462209 -2.22832091 -0.57706169
4 0.55915000 0.68309655 1.15356605 1.48934177 0.27403744
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00146834 -0.00641333 0.01936621 -0.04487530 -0.60265523
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00623403 0.02230325 -0.06907296 0.16138617 2.19695059
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00223726 -0.01436771 0.05507537 -0.10210071 -1.09863965
14 0.00609563 0.00630459 0.01760468 0.01834760 0.00506573
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00609563 0.00630459 0.01760468 0.01834760 0.00506573
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00648788 0.00594361 0.01857126 0.01712167 0.00942621
20 0.05409340 0.05597268 0.22436764 0.23625213 0.07814611
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05409340 0.05597268 0.22436764 0.23625213 0.07814611
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05291649 0.05693716 0.22134696 0.24003479 0.05965015
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00106777 -0.00415005 0.01238831 -0.02916979 -0.39396194
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 -0.00106777 -0.00415005 0.01238831 -0.02916979 -0.39396194
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00255562 -0.00909690 0.02712777 -0.06446750 -0.88251481
36 0.49389335 -0.53984043 -0.05550790 0.00728512 0.12907437
37 0.01060635 -0.01683774 0.24033561 -0.27526744 0.05586275
38 -0.52304677 0.56758001 -2.02457338 2.22836549 -0.57706219
39 0.55914870 -0.68309811 1.15353320 -1.48936695 0.27403774
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 -0.00223737 -0.01436755 -0.05507744 -0.10209948 1.09863925
49 0.00609562 -0.00630461 0.01760428 -0.01834798 0.00506573
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00609562 -0.00630461 0.01760428 -0.01834798 0.00506573
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00648787 -0.00594363 0.01857088 -0.01712208 0.00942622
55 0.05409329 -0.05597284 0.22436248 -0.23625708 0.07814618
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05409329 -0.05597284 0.22436248 -0.23625708 0.07814618
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05291639 -0.05693732 0.22134173 -0.24003966 0.05965018
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00106774 -0.00415001 -0.01238893 -0.02916950 0.39396183
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 0.00106774 -0.00415001 -0.01238893 -0.02916950 0.39396183
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00255556 -0.00909681 -0.02712912 -0.06446685 0.88251456
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.07459336
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.64019468
4 0.00000000 0.00000000 0.00000000 0.00000000 0.52132268
5 -0.14803455 -0.55542838 -0.11874973 0.53727959 0.00000000
6 -0.55542838 0.14803455 0.53727959 0.11874973 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48323384
8 0.53921029 2.02312704 0.43251240 -1.95688941 0.00000000
9 2.02312704 -0.53921029 -1.95688941 -0.43251240 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.75834511
11 -0.28334348 -1.06310999 -0.23575601 1.06667099 0.00000000
12 -1.06310999 0.28334348 1.06667099 0.23575601 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.09231149
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00269630
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16 0.00013866 0.00052026 -0.00011135 0.00050381 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00269630
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.07352092
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22 -0.00059001 -0.00221374 0.00046825 -0.00211860 0.00000000
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24 -0.00221374 0.00059001 -0.00211860 -0.00046825 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04751131
26 -0.21616740 -0.81106410 -0.17303346 0.78288468 0.00000000
27 -0.36271889 0.09667300 0.35011667 0.07738291 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31297206
29 -0.09667300 -0.36271889 -0.07738291 0.35011667 0.00000000
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31 -0.09671683 -0.36288335 -0.07734739 0.34995594 0.00000000
32 -0.81106410 0.21616740 0.78288468 0.17303346 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31297206
34 -0.36288335 0.09671683 0.34995594 0.07734739 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69825462
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03460186
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07459336
38 0.00000000 0.00000000 0.00000000 0.00000000 0.64019470
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40 -0.14803414 -0.55542683 0.11875011 -0.53728131 0.00000000
41 -0.55542683 0.14803414 -0.53728131 -0.11875011 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48323415
43 0.53920879 2.02312140 -0.43251379 1.95689570 0.00000000
44 2.02312140 -0.53920879 1.95689570 0.43251379 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.75834626
46 -0.28334264 -1.06310687 0.23575672 -1.06667423 0.00000000
47 -1.06310687 0.28334264 -1.06667423 -0.23575672 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.09231197
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00269630
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00013866 -0.00052027 -0.00011135 0.00050380 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00269630
53 -0.00052027 0.00013866 0.00050380 0.00011135 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00839703
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07352090
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00059002 0.00221377 0.00046825 -0.00211857 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07352090
59 0.00221377 -0.00059002 -0.00211857 -0.00046825 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04751135
61 -0.21616680 -0.81106184 0.17303401 -0.78288720 0.00000000
62 -0.36271788 0.09667273 -0.35011780 -0.07738316 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31297227
64 -0.09667273 -0.36271788 0.07738316 -0.35011780 0.00000000
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66 -0.09671656 -0.36288234 0.07734764 -0.34995706 0.00000000
67 -0.81106184 0.21616680 -0.78288720 -0.17303401 0.00000000
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69 -0.36288234 0.09671656 -0.34995706 -0.07734764 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69825508
11 12 13 14 15
1 -2.18251571 2.07514299 -0.00330496 0.00000000 0.00000000
2 -0.89373891 0.94345121 0.05948491 0.00000000 0.00000000
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4 -0.35748628 0.55086944 -0.03791614 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 -1.44348715 -0.72209266
7 0.09104920 0.04833063 1.55228931 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.72573192 -5.44882846
9 0.00000000 0.00000000 0.00000000 5.44882846 2.72573192
10 -0.33662101 -0.17694880 -5.85049677 0.00000000 0.00000000
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19 -0.04975916 0.04235630 -0.01833525 0.00000000 0.00000000
20 -0.73148578 0.70406064 -0.05306024 0.00000000 0.00000000
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25 -0.71933789 0.69987175 0.09225047 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.06673490 2.13243843
27 0.00000000 0.00000000 0.00000000 -0.95365546 -0.47705835
28 0.06042704 0.03103925 1.02655354 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.47705835 0.95365546
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31 0.00000000 0.00000000 0.00000000 -0.47720367 0.95394595
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33 0.06042704 0.03103925 1.02655354 0.00000000 0.00000000
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36 -2.18250523 -2.07515409 -0.00330489 0.00000000 0.00000000
37 -0.89373411 -0.94345572 0.05948491 0.00000000 0.00000000
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39 -0.35748341 -0.55087119 -0.03791633 0.00000000 0.00000000
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45 0.33662201 -0.17694697 5.85049327 0.00000000 0.00000000
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52 -0.04680518 -0.04215895 0.00509015 0.00000000 0.00000000
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58 -0.73148224 -0.70406438 -0.05306022 0.00000000 0.00000000
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60 -0.71933437 -0.69987544 0.09225035 0.00000000 0.00000000
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63 -0.06042721 0.03103893 -1.02655294 0.00000000 0.00000000
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70 -0.13663995 0.07033780 -2.29815298 0.00000000 0.00000000
16 17 18 19 20
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2 0.00000000 0.00000000 0.04460156 0.00000000 0.00000000
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69 1.06331985 -0.08581412 0.00000000 0.01515063 -0.02546527
70 0.00000000 0.00000000 2.16138492 0.00000000 0.00000000
21 22 23 24 25
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00672988
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.43340506
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65 0.00000338 0.00001855 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 -0.00482870 0.00172125 0.00000000
68 0.00001606 -0.00000293 0.00000000 0.00000000 0.02669246
69 0.00000000 0.00000000 -0.00221004 0.00078780 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.06138239
61 62 63 64 65
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2 2.30965251 -2.28291907 0.82515988 0.00000000 0.00000000
3 6.55125036 -6.90738259 2.47894242 -0.00000000 0.00000000
4 2.66598117 -2.70246523 1.00462779 -0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.30424878 0.89422534
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7 0.29786941 0.00452068 -0.84192049 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -2.03982997 -5.99531630
9 0.00000000 0.00000000 0.00000000 -5.99531630 2.03982997
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13 0.15064192 0.01919532 -0.39792281 0.00000000 0.00000000
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19 0.38577981 -0.43331280 0.14110361 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 1.14635363 3.36927718
27 0.00000000 0.00000000 0.00000000 1.50678656 -0.51266493
28 0.54341387 -0.00383826 -1.45917459 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.51266493 1.50678656
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 3.36927718 -1.14635363
33 0.54341387 -0.00383826 -1.45917459 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.50635437 -0.51251788
35 1.21209127 -0.00925766 -3.25937987 0.00000000 0.00000000
36 -9.99351494 -10.36961732 -3.73673544 -0.00000000 0.00000000
37 2.30963792 2.28291786 0.82520416 0.00000000 0.00000000
38 6.55120621 6.90737639 2.47907604 0.00000000 0.00000000
39 2.66596386 2.70246281 1.00468040 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.30424392 0.89421108
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44 -0.00000000 0.00000000 -0.00000000 -5.99522231 2.03979799
45 2.13199114 0.00298589 -5.76942607 0.00000000 0.00000000
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48 -0.15064174 0.01918664 0.39792157 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00083255 -0.00244698
52 0.37521361 0.42957783 0.16086258 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00244698 0.00083255
54 0.38577705 0.43331253 0.14111194 0.00000000 0.00000000
55 -0.63594040 -0.68321036 -0.25378137 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00067493 0.00198371
58 -0.63594040 -0.68321036 -0.25378137 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00198371 -0.00067493
60 -0.64241392 -0.68896160 -0.23677940 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 1.14633572 3.36922456
62 0.00000000 0.00000000 0.00000000 1.50676303 -0.51265692
63 -0.54341298 -0.00387006 1.45916979 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.51265692 1.50676303
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.51250987 1.50633083
67 0.00000000 -0.00000000 0.00000000 3.36922456 -1.14633572
68 -0.54341298 -0.00387006 1.45916979 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.50633083 -0.51250987
70 -1.21208926 -0.00932868 3.25936910 0.00000000 0.00000000
66 67 68 69 70
1 -0.00000000 0.00000000 0.07719073 53.78087929 54.61294569
2 0.00000000 0.00000000 0.00600725 -26.10457106 -26.41827600
3 0.00000000 0.00000000 -0.14019157 -31.63349205 -32.31186615
4 0.00000000 0.00000000 0.05651227 -15.17246799 -15.26188610
5 0.09145810 -0.97193545 0.00000000 0.00000000 0.00000000
6 0.97193545 0.09145810 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.11882708 0.04985114 0.01541229
8 -0.60356141 6.41411482 0.00000000 0.00000000 0.00000000
9 -6.41411482 -0.60356141 0.00000000 0.00000000 0.00000000
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11 0.04517948 -0.48012739 0.00000000 0.00000000 0.00000000
12 0.48012739 0.04517948 0.00000000 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00949980 3.49462535 3.52914555
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00024959 0.00265242 0.00000000 0.00000000 0.00000000
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18 -0.00265242 -0.00024959 0.00000000 0.00000000 0.00000000
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24 0.00215792 0.00020306 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.03566899 3.23361071 3.32991773
26 0.33795355 -3.59147025 0.00000000 0.00000000 0.00000000
27 1.60615433 0.15113742 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.70882669 0.03893548 0.00993190
29 0.15113742 -1.60615433 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.15118149 -1.60662270 0.00000000 0.00000000 0.00000000
32 3.59147025 0.33795355 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.70882669 0.03893548 0.00993190
34 1.60662270 0.15118149 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.82793842 0.08957978 0.02069609
36 0.00000000 0.00000000 -0.07719593 53.78085788 -54.61296676
37 0.00000000 0.00000000 -0.00600619 -26.10456070 26.41828623
38 0.00000000 0.00000000 0.14019504 -31.63347938 32.31187854
39 0.00000000 0.00000000 -0.05651085 -15.17246201 15.26189204
40 -0.09145946 0.97194989 0.00000000 0.00000000 0.00000000
41 -0.97194989 -0.09145946 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.11882951 -0.04985114 0.01541231
43 0.60357053 -6.41421177 0.00000000 0.00000000 0.00000000
44 6.41421177 0.60357053 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.93860702 0.18547706 -0.05894944
46 -0.04518014 0.48013447 0.00000000 0.00000000 0.00000000
47 -0.48013447 -0.04518014 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.58126704 -0.00703319 0.04339602
49 0.00000000 0.00000000 -0.00949953 3.49462397 -3.52914692
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00024959 0.00265237 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.00949953 3.49462397 -3.52914692
53 -0.00265237 -0.00024959 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.02846212 3.49180213 -3.52785189
55 0.00000000 0.00000000 -0.00339490 3.23357335 -3.32287794
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00020305 -0.00215788 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.00339490 3.23357335 -3.32287794
59 0.00215788 0.00020305 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.03566931 3.23360941 -3.32991900
61 -0.33795867 3.59152474 0.00000000 0.00000000 0.00000000
62 -1.60617869 -0.15113971 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.70883095 -0.03893548 0.00993192
64 -0.15113971 1.60617869 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.15118379 1.60664706 0.00000000 0.00000000 0.00000000
67 -3.59152474 -0.33795867 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.70883095 -0.03893548 0.00993192
69 -1.60664706 -0.15118379 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.82794794 -0.08957979 0.02069613
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50863234
2 -0.49143074
3 0.23117411
4 0.26151252
5 0.41853928
6 0.46772395
7 0.46772395
8 0.48900409
9 0.48900409
10 0.58850784
11 1.11585229
12 1.13758363
13 1.75069743
14 1.80958168
15 1.80958168
16 1.84192770
17 1.84192770
18 1.94161486
19 2.06764305
20 2.06764305
21 2.06827033
22 2.06827033
23 2.06834694
24 2.06834694
25 2.06938063
26 2.06938063
27 2.07051208
28 2.11543841
29 3.03023207
30 3.08572779
31 4.37902918
32 4.41587549
33 4.41587549
34 4.44710990
35 4.44710990
36 4.56885895
37 6.05529501
38 6.05529501
39 6.05530117
40 6.05530117
41 6.05531118
42 6.05531118
43 6.05531192
44 6.05531192
45 6.05533734
46 6.05533734
47 6.05533750
48 6.05533750
49 6.05547904
50 6.05583339
51 8.12053155
52 8.12086830
53 8.12086830
54 8.12127726
55 8.12127726
56 8.12131592
57 8.12131592
58 8.12173926
59 8.12173926
60 8.13047160
61 9.62029788
62 9.65875847
63 9.68142090
64 9.69323401
65 9.69323401
66 9.70847358
67 9.70847358
68 9.76544690
69 22.20443560
70 22.66818185
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02953056
2 0.06888780
3 0.35646037
4 0.36086416
5 0.48190827
6 0.53357872
7 0.53357872
8 0.55594156
9 0.55594156
10 0.65815729
11 1.20964202
12 1.23388249
13 1.82260201
14 1.87907100
15 1.87907100
16 1.91044380
17 1.91044380
18 2.00297349
19 2.11255958
20 2.11255958
21 2.11311746
22 2.11311746
23 2.11318866
24 2.11318866
25 2.11418011
26 2.11418011
27 2.11581062
28 2.16343675
29 3.10686345
30 3.16083552
31 4.42832305
32 4.46441678
33 4.46441678
34 4.49512170
35 4.49512170
36 4.61488948
37 6.08704801
38 6.08704801
39 6.08704874
40 6.08704874
41 6.08706231
42 6.08706231
43 6.08706248
44 6.08706248
45 6.08709076
46 6.08709076
47 6.08709093
48 6.08709093
49 6.08723398
50 6.08757234
51 8.16478324
52 8.16509892
53 8.16509892
54 8.16549824
55 8.16549824
56 8.16553559
57 8.16553559
58 8.16594988
59 8.16594988
60 8.17460649
61 9.68084818
62 9.72055941
63 9.72649362
64 9.73643993
65 9.73643993
66 9.75151019
67 9.75151019
68 9.80784624
69 22.21644393
70 22.68029715
Total CPU time for UHF = 1.275 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.016 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 | 0.741357 | 20.173355 |
| 2 | 0.749659 | 20.399261 |
| 3 | 0.791099 | 21.526912 |
| 4 | 0.799233 | 21.748240 |
| 5 | 0.932630 | 25.378156 |
| 6 | 0.955841 | 26.009756 |
| 7 | 0.972671 | 26.467738 |
| 8 | 0.972671 | 26.467738 |
| 9 | 0.978386 | 26.623227 |
| 10 | 0.978386 | 26.623227 |
| 11 | 1.044173 | 28.413399 |
| 12 | 1.044173 | 28.413399 |
| 13 | 1.045649 | 28.453556 |
| 14 | 1.045649 | 28.453556 |
| 15 | 1.121834 | 30.526667 |
| 16 | 1.131802 | 30.797907 |
| 17 | 1.622414 | 44.148134 |
| 18 | 1.626653 | 44.263495 |
| 19 | 1.704087 | 46.370580 |
| 20 | 1.708209 | 46.482727 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.840591 0.803567| 0.027049 -0.717178| 0.964476 0.983449| -13.814503 0.098259|
| 2| -13.372512 1.874532| 0.009926 -0.830710| 0.964275 0.980615| -13.362940 1.059926|
| 3| 6.290568 9.699781| -0.171484 -1.063536| 0.993424 0.967379| 6.120212 8.670938|
| 4| 7.116118 9.819614| -0.135089 -0.920169| 0.994945 0.971401| 6.981712 8.925761|
| 5| 11.389034 13.113392| -0.256982 -0.523266| 0.991429 0.980273| 11.134254 12.600448|
| 6| 12.727417 14.519417| -0.282015 -0.560126| 0.990841 0.979216| 12.447985 13.970932|
| 7| 12.727417 14.519417| -0.282015 -0.560126| 0.990841 0.979216| 12.447985 13.970932|
| 8| 13.306479 15.127940| -0.297959 -0.587101| 0.990322 0.977759| 13.011404 14.553898|
| 9| 13.306479 15.127940| -0.297959 -0.587101| 0.990322 0.977759| 13.011404 14.553898|
| 10| 16.014114 17.909372| -0.377531 -0.730859| 0.987302 0.963473| 15.641377 17.205209|
| 11| 30.363887 32.916036| -0.448832 -0.025386| 0.771305 0.496278| 30.017701 32.903437|
| 12| 30.955227 33.575653| -0.609241 -0.378951| 0.785242 0.582618| 30.476826 33.354869|
| 13| 47.638903 49.595527| -0.585903 -0.706143| 0.829072 0.812734| 47.153148 49.021621|
| 14| 49.241226 51.132126| -0.821351 -1.007378| 0.948730 0.932790| 48.461985 50.192454|
| 15| 49.241226 51.132126| -0.821351 -1.007378| 0.948730 0.932790| 48.461985 50.192454|
| 16| 50.121406 51.985824| -0.877873 -1.080103| 0.945952 0.930465| 49.290980 50.980825|
| 17| 50.121406 51.985824| -0.877873 -1.080103| 0.945952 0.930465| 49.290980 50.980825|
| 18| 52.834031 54.503685| -0.916399 -1.135882| 0.750587 0.715231| 52.146194 53.691266|
| 19| 56.263433 57.485674| -0.547226 -0.643167| 0.949013 0.945748| 55.744109 56.877400|
| 20| 56.263433 57.485674| -0.547226 -0.643167| 0.949013 0.945748| 55.744109 56.877400|
| 21| 56.280502 57.500855| -0.562372 -0.662490| 0.955617 0.950850| 55.743090 56.870926|
| 22| 56.280502 57.500855| -0.562372 -0.662490| 0.955617 0.950850| 55.743090 56.870926|
| 23| 56.282587 57.502792| -0.560140 -0.660054| 0.955459 0.950671| 55.747397 56.875298|
| 24| 56.282587 57.502792| -0.560140 -0.660054| 0.955459 0.950671| 55.747397 56.875298|
| 25| 56.310715 57.529771| -0.532900 -0.627790| 0.947279 0.945122| 55.805910 56.936432|
| 26| 56.310715 57.529771| -0.532900 -0.627790| 0.947279 0.945122| 55.805910 56.936432|
| 27| 56.341504 57.574140| -0.572252 -0.677813| 0.907256 0.929995| 55.822325 56.943777|
| 28| 57.564011 58.870112| -0.805544 -1.035364| 0.578776 0.700396| 57.097782 58.144948|
| 29| 82.456815 84.542061| 0.183916 0.141601| 0.488082 0.424227| 82.546580 84.602131|
| 30| 83.966930 86.010716| 0.904205 0.356815| 0.364074 0.547835| 84.296128 86.206191|
| 31| 119.159453 120.500808| -0.535302 -0.560553| 0.810059 0.816695| 118.725828 120.043007|
| 32| 120.162093 121.482968| -0.685115 -0.721562| 0.803604 0.901358| 119.611531 120.832582|
| 33| 120.162093 121.482968| -0.685115 -0.721562| 0.803604 0.901358| 119.611531 120.832582|
| 34| 121.012024 122.318492| -0.703724 -0.737173| 0.822083 0.787907| 120.433504 121.737668|
| 35| 121.012024 122.318492| -0.703724 -0.737173| 0.822083 0.787907| 120.433504 121.737668|
| 36| 124.324985 125.577539| -0.802711 -0.871374| 0.904754 0.914465| 123.598728 124.780698|
| 37| 164.772970 165.637013| -0.762924 -0.801265| 0.959620 0.957681| 164.040853 164.869657|
| 38| 164.772970 165.637013| -0.762924 -0.801265| 0.959620 0.957681| 164.040853 164.869657|
| 39| 164.773138 165.637033| -0.763016 -0.801363| 0.959835 0.957723| 164.040769 164.869549|
| 40| 164.773138 165.637033| -0.763016 -0.801363| 0.959835 0.957723| 164.040769 164.869549|
| 41| 164.773410 165.637402| -0.764198 -0.802656| 0.959970 0.957841| 164.039803 164.868585|
| 42| 164.773410 165.637402| -0.764198 -0.802656| 0.959970 0.957841| 164.039803 164.868585|
| 43| 164.773430 165.637407| -0.764220 -0.802657| 0.959970 0.957841| 164.039802 164.868589|
| 44| 164.773430 165.637407| -0.764220 -0.802657| 0.959970 0.957841| 164.039802 164.868589|
| 45| 164.774122 165.638176| -0.765046 -0.803558| 0.960055 0.957929| 164.039636 164.868424|
| 46| 164.774122 165.638176| -0.765046 -0.803558| 0.960055 0.957929| 164.039636 164.868424|
| 47| 164.774126 165.638181| -0.765045 -0.803558| 0.960055 0.957929| 164.039640 164.868429|
| 48| 164.774126 165.638181| -0.765045 -0.803558| 0.960055 0.957929| 164.039640 164.868429|
| 49| 164.777978 165.642074| -0.761886 -0.800351| 0.959612 0.957569| 164.046863 164.875682|
| 50| 164.787620 165.651281| -0.763768 -0.801649| 0.958378 0.956877| 164.055642 164.884201|
| 51| 220.970919 222.175069| -2.181755 -2.295400| 0.766549 0.794431| 219.298496 220.351531|
| 52| 220.980082 222.183659| -2.221580 -2.317319| 0.862507 0.855000| 219.063953 220.202351|
| 53| 220.980082 222.183659| -2.221580 -2.317319| 0.862507 0.855000| 219.063953 220.202351|
| 54| 220.991210 222.194525| -2.237842 -2.333543| 0.864599 0.857567| 219.056374 220.193356|
| 55| 220.991210 222.194525| -2.237842 -2.333543| 0.864599 0.857567| 219.056374 220.193356|
| 56| 220.992262 222.195541| -2.237920 -2.333622| 0.864579 0.857546| 219.057404 220.194354|
| 57| 220.992262 222.195541| -2.237920 -2.333622| 0.864579 0.857546| 219.057404 220.194354|
| 58| 221.003782 222.206814| -2.224811 -2.320738| 0.862423 0.854946| 219.085054 220.222709|
| 59| 221.003782 222.206814| -2.224811 -2.320738| 0.862423 0.854946| 219.085054 220.222709|
| 60| 221.241401 222.442373| -2.243268 -2.339551| 0.846898 0.837555| 219.341581 220.482870|
| 61| 261.781639 263.429297| -2.690643 -2.765363| 0.874351 0.857292| 259.429074 261.058575|
| 62| 262.828205 264.509894| -2.530252 -2.868085| 0.374700 0.739819| 261.880120 262.388032|
| 63| 263.444881 264.671372| -1.697579 -1.829768| 0.894478 0.848183| 261.926435 263.119394|
| 64| 263.766332 264.942025| -1.690432 -1.757776| 0.929953 0.926721| 262.194310 263.313058|
| 65| 263.766332 264.942025| -1.690432 -1.757776| 0.929953 0.926721| 262.194310 263.313058|
| 66| 264.181022 265.352108| -1.719450 -1.787943| 0.928401 0.925175| 262.584684 263.697947|
| 67| 264.181022 265.352108| -1.719450 -1.787943| 0.928401 0.925175| 262.584684 263.697947|
| 68| 265.731345 266.885090| -1.793913 -1.866881| 0.902228 0.906210| 264.112826 265.193304|
| 69| 604.213468 604.540232| -0.821249 -0.824148| 0.973759 0.973552| 603.413769 603.737881|
| 70| 616.832647 617.162321| -1.500251 -1.515367| 0.900628 0.895054| 615.481480 615.805985|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.098259 eV
UG0W0 HOMO-LUMO gap : 0.098259 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027936 au
RPA@UG0W0 correlation energy: -0.028328 au
GM@UG0W0 total energy : -1.053829 au
GM@UG0W0 correlation energy: -0.054221 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023150 | 0.629949 |
| 2 | 0.023931 | 0.651201 |
| 3 | 0.351910 | 9.575946 |
| 4 | 0.352445 | 9.590506 |
| 5 | 0.458950 | 12.488668 |
| 6 | 0.460285 | 12.524993 |
| 7 | 0.577597 | 15.717224 |
| 8 | 0.584373 | 15.901598 |
| 9 | 0.597382 | 16.255601 |
| 10 | 0.597382 | 16.255601 |
| 11 | 0.598568 | 16.287876 |
| 12 | 0.598568 | 16.287876 |
| 13 | 0.693091 | 18.859960 |
| 14 | 0.693408 | 18.868606 |
| 15 | 0.865624 | 23.554837 |
| 16 | 0.865624 | 23.554837 |
| 17 | 0.867029 | 23.593053 |
| 18 | 0.867029 | 23.593053 |
| 19 | 0.887584 | 24.152400 |
| 20 | 0.896958 | 24.407458 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.629949 eV f = 0.0000 <S**2> = 0.0033
-------------------------------------------------------------
1A -> 2B = 0.609693
1A -> 4B = -0.261521
2A -> 1B = -0.679313
2A -> 3B = 0.301220
-------------------------------------------------------------
Excitation n. 2: 0.651201 eV f = 0.0000 <S**2> = 1.9968
-------------------------------------------------------------
1A -> 1B = -0.644009
1A -> 3B = 0.290424
2A -> 2B = 0.647115
2A -> 4B = -0.272509
-------------------------------------------------------------
Excitation n. 3: 9.575946 eV f = 0.0000 <S**2> = 0.2518
-------------------------------------------------------------
1A -> 1B = -0.742624
1A -> 3B = -0.121083
1A -> 5B = 0.111248
2A -> 2B = -0.639156
2A -> 4B = 0.102366
-------------------------------------------------------------
Excitation n. 4: 9.590506 eV f = 0.0000 <S**2> = 0.2716
-------------------------------------------------------------
1A -> 2B = 0.651099
1A -> 4B = -0.138308
2A -> 1B = 0.717205
2A -> 3B = 0.171586
2A -> 5B = -0.101875
-------------------------------------------------------------
Excitation n. 5: 12.488668 eV f = 0.0000 <S**2> = 0.9779
-------------------------------------------------------------
1A -> 1B = -0.167161
1A -> 3B = -0.619814
1A -> 5B = -0.120400
2A -> 2B = 0.397600
2A -> 4B = 0.630435
-------------------------------------------------------------
Excitation n. 6: 12.524993 eV f = 0.0000 <S**2> = 0.9441
-------------------------------------------------------------
1A -> 2B = -0.436540
1A -> 4B = -0.562712
2A -> 1B = 0.138602
2A -> 3B = 0.664646
2A -> 5B = 0.120410
-------------------------------------------------------------
Excitation n. 7: 15.717224 eV f = 0.0000 <S**2> = 0.9061
-------------------------------------------------------------
1A -> 4B = 0.367286
1A -> 10B = -0.410540
2A -> 3B = 0.385873
2A -> 5B = -0.729028
-------------------------------------------------------------
Excitation n. 8: 15.901598 eV f = 0.0000 <S**2> = 0.8935
-------------------------------------------------------------
1A -> 3B = 0.439543
1A -> 5B = -0.687315
2A -> 2B = -0.106357
2A -> 4B = 0.356092
2A -> 10B = -0.435336
-------------------------------------------------------------
Excitation n. 9: 16.255601 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.645169
1A -> 9B = -0.111541
2A -> 6B = -0.717143
2A -> 7B = 0.227190
-------------------------------------------------------------
Excitation n. 10: 16.255601 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.111541
1A -> 9B = 0.645169
2A -> 6B = 0.227190
2A -> 7B = 0.717143
-------------------------------------------------------------
Excitation n. 11: 16.287876 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.415386
1A -> 7B = -0.573291
2A -> 8B = 0.627567
2A -> 9B = -0.315460
-------------------------------------------------------------
Excitation n. 12: 16.287876 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.573291
1A -> 7B = 0.415386
2A -> 8B = 0.315460
2A -> 9B = 0.627567
-------------------------------------------------------------
Excitation n. 13: 18.859960 eV f = 0.0000 <S**2> = 0.8946
-------------------------------------------------------------
1A -> 4B = -0.669805
1A -> 10B = -0.187697
2A -> 3B = -0.517297
2A -> 5B = -0.492530
-------------------------------------------------------------
Excitation n. 14: 18.868606 eV f = 0.0000 <S**2> = 0.8977
-------------------------------------------------------------
1A -> 3B = -0.549864
1A -> 5B = -0.509410
2A -> 4B = -0.615433
2A -> 10B = -0.231700
-------------------------------------------------------------
Excitation n. 15: 23.554837 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.296885
1A -> 7B = 0.638911
2A -> 9B = -0.708952
-------------------------------------------------------------
Excitation n. 16: 23.554837 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.638911
1A -> 7B = 0.296885
2A -> 8B = 0.708952
-------------------------------------------------------------
Excitation n. 17: 23.593053 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.316354
1A -> 9B = 0.684215
2A -> 7B = -0.656305
-------------------------------------------------------------
Excitation n. 18: 23.593053 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.684215
1A -> 9B = -0.316354
2A -> 6B = 0.656305
-------------------------------------------------------------
Excitation n. 19: 24.152400 eV f = 0.0000 <S**2> = 0.9945
-------------------------------------------------------------
1A -> 5B = 0.488890
2A -> 10B = -0.864180
-------------------------------------------------------------
Excitation n. 20: 24.407458 eV f = 0.0000 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 10B = -0.886605
2A -> 5B = 0.445801
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 = -0.9996082395
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.470 seconds
Total CPU time for QuAcK = 17.722 seconds
Reference in New Issue Copy Permalink