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sfBSE/output/H2/BSE/h2_bse_56.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000115 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.101754 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 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 = 0.930 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8029338034 | -0.3975021892 | 1.000000 |
| 2 | -0.8688315405 | -0.4095998520 | 0.082207 |
| 3 | -0.9559597526 | -0.5155731649 | 0.073352 |
| 4 | -0.9928367718 | -0.5838986469 | 0.029813 |
| 5 | -0.9989858463 | -0.6090089603 | 0.009963 |
| 6 | -0.9998213077 | -0.6184591811 | 0.003912 |
| 7 | -0.9999364774 | -0.6221957740 | 0.001608 |
| 8 | -0.9999530604 | -0.6236947963 | 0.000654 |
| 9 | -0.9999555336 | -0.6242969856 | 0.000264 |
| 10 | -0.9999559110 | -0.6245384495 | 0.000106 |
| 11 | -0.9999559694 | -0.6246350566 | 0.000043 |
| 12 | -0.9999559785 | -0.6246736347 | 0.000017 |
| 13 | -0.9999559799 | -0.6246890171 | 0.000007 |
| 14 | -0.9999559801 | -0.6246951437 | 0.000003 |
| 15 | -0.9999559802 | -0.6246975817 | 0.000001 |
| 16 | -0.9999559802 | -0.6246985512 | 0.000000 |
| 17 | -0.9999559802 | -0.6246989366 | 0.000000 |
| 18 | -0.9999559802 | -0.6246990897 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3257008491 au
One-electron a energy: -0.6628504246 au
One-electron b energy: -0.6628504246 au
Kinetic energy: 0.9992279401 au
Kinetic a energy: 0.4996139700 au
Kinetic b energy: 0.4996139700 au
Potential energy: -2.3249287892 au
Potential a energy: -1.1624643946 au
Potential b energy: -1.1624643946 au
-------------------------------------------------
Two-electron energy: 0.1629211118 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1629211118 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7876202015 au
Hartree aa energy: 0.3123495449 au
Hartree ab energy: 0.1629211118 au
Hartree bb energy: 0.3123495449 au
Exchange energy: -0.6246990897 au
Exchange a energy: -0.3123495449 au
Exchange b energy: -0.3123495449 au
-------------------------------------------------
Electronic energy: -1.1627797373 au
Nuclear repulsion: 0.1628237571 au
UHF energy: -0.9999559802 au
-------------------------------------------------
UHF HOMO a energy: -13.603769 eV
UHF LUMO a energy: 1.278443 eV
UHF HOMOa-LUMOa gap: 14.882213 eV
-------------------------------------------------
UHF HOMO b energy: -13.603769 eV
UHF LUMO b energy: 1.278443 eV
UHF HOMOb-LUMOb gap : 14.882213 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.233851
<S**2> (exact) : 0.000000
<S**2> : 0.997523
-------------------------------------------------
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 0.00785326 -0.72443190 -0.09511785 0.06096898 -0.13343009
2 -0.00053892 -0.01951783 -0.00607202 -0.35354689 -0.10784603
3 -0.00404082 0.77012128 0.04331466 2.89854539 1.01059427
4 0.00017182 -0.86801710 -0.20435977 -1.80991475 -0.57935243
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00018554 0.00188155 0.01877368 -0.02119479 0.50688573
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00032258 -0.00685137 -0.06568354 0.07787268 -1.84788033
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00024929 0.00215568 0.05614769 -0.03084205 0.89933035
14 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00005503 -0.00881101 0.00157406 -0.02367869 -0.01311651
20 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00030443 -0.07783486 -0.00236494 -0.31536234 -0.10382785
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
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 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00022126 0.00283772 0.02598834 -0.03143742 0.74344304
36 1.01058597 0.06252165 0.06582806 0.03938781 -0.10724778
37 -0.00495154 -0.00406815 0.23954077 0.04308065 -0.02269720
38 -0.00768011 0.09483612 -2.58486821 -0.31717928 0.31099211
39 -0.00258763 -0.03367536 2.02668967 0.33803459 -0.08509426
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00005574 0.01005594 0.02440459 0.11640486 -0.61935143
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00019947 -0.03379262 -0.08777734 -0.41566762 2.24032627
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00009592 0.02933124 0.04421053 0.26483529 -1.20625922
49 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00071825 -0.00149858 0.02369921 0.00091352 -0.00684614
55 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00095502 -0.01062455 0.27237248 0.03154901 -0.03361996
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
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 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00008266 0.01403863 0.03579485 0.16781434 -0.90409747
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01296439
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07208666
3 0.00000000 0.00000000 0.00000000 0.00000000 0.60420692
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.50998527
5 -0.01257371 0.14203019 0.22380302 0.75001281 0.00000000
6 0.14203019 0.01257371 0.75001281 -0.22380302 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.58431543
8 0.04580106 -0.51736000 -0.81514917 -2.73174292 0.00000000
9 -0.51736000 -0.04580106 -2.73174292 0.81514917 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.12707383
11 -0.02224353 0.25125867 0.43738918 1.46578670 0.00000000
12 0.25125867 0.02224353 1.46578670 -0.43738918 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.26413974
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00006082 -0.00068701 0.00003175 0.00010639 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
18 -0.00068701 -0.00006082 0.00010639 -0.00003175 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709847
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00025441 0.00287371 -0.00013528 -0.00045336 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
24 0.00287371 0.00025441 -0.00045336 0.00013528 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04551815
26 -0.01844240 0.20832177 0.32641389 1.09388424 0.00000000
27 0.09316433 0.00824769 0.48919990 -0.14597673 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
29 -0.00824769 0.09316433 0.14597673 0.48919990 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00826736 0.09338652 0.14596709 0.48916759 0.00000000
32 0.20832177 0.01844240 1.09388424 -0.32641389 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
34 0.09338652 0.00826736 0.48916759 -0.14596709 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.84672552
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03049860
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05266040
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.55525016
39 0.00000000 0.00000000 0.00000000 0.00000000 0.50701915
40 -0.06387116 0.72147644 -0.02800977 -0.09386687 0.00000000
41 0.72147644 0.06387116 -0.09386687 0.02800977 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.32775944
43 0.23057418 -2.60452184 0.10078151 0.33774087 0.00000000
44 -2.60452184 -0.23057418 0.33774087 -0.10078151 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.17527084
46 -0.13043511 1.47337004 -0.06636628 -0.22240790 0.00000000
47 1.47337004 0.13043511 -0.22240790 0.06636628 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.84806876
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00001040 0.00011753 0.00021895 0.00073375 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
53 0.00011753 0.00001040 0.00073375 -0.00021895 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00872356
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00004443 -0.00050189 -0.00095320 -0.00319437 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
59 -0.00050189 -0.00004443 -0.00319437 0.00095320 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03577420
61 -0.09296757 1.05014386 -0.04038004 -0.13532234 0.00000000
62 0.46963861 0.04157636 -0.06051799 0.01805850 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
64 -0.04157636 0.46963861 -0.01805850 -0.06051799 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.04157987 0.46967824 -0.01798815 -0.06028222 0.00000000
67 1.05014386 0.09296757 -0.13532234 0.04038004 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
69 0.46967824 0.04157987 -0.06028222 0.01798815 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.46934790
11 12 13 14 15
1 0.43127739 -2.98063882 -0.00951739 0.00000000 0.00000000
2 0.12009206 -1.29397921 0.04963165 0.00000000 0.00000000
3 -0.83900605 6.72249823 0.03852245 0.00000000 0.00000000
4 -0.07154593 -0.65600926 -0.07942698 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.05558916 0.48550804
6 0.00000000 0.00000000 0.00000000 0.48550804 -0.05558916
7 -0.10371019 0.01868634 1.27626300 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.20928965 -1.82790683
9 0.00000000 0.00000000 0.00000000 -1.82790683 0.20928965
10 0.38181450 -0.07042614 -4.80438325 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.03647561 0.31857296
12 0.00000000 0.00000000 0.00000000 0.31857296 -0.03647561
13 -0.13660143 -0.03760821 0.79160651 0.00000000 0.00000000
14 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00047441 -0.00414341
17 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00414341 0.00047441
19 0.01283514 -0.06410187 -0.02058688 0.00000000 0.00000000
20 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00292722 0.02556590
23 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02556590 -0.00292722
25 0.13192450 -0.99471167 0.09801871 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.08231197 0.71890134
27 0.00000000 0.00000000 0.00000000 0.32150245 -0.03681103
28 -0.06811405 0.01323344 0.84495646 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.03681103 0.32150245
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.03686296 0.32195601
32 0.00000000 0.00000000 0.00000000 0.71890134 -0.08231197
33 -0.06811405 0.01323344 0.84495646 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.32195601 -0.03686296
35 -0.15407240 0.02981294 1.89269573 0.00000000 0.00000000
36 2.90644024 0.27131607 -0.00128653 0.00000000 0.00000000
37 1.31104524 0.19194048 0.06557388 0.00000000 0.00000000
38 -6.82499894 -0.76865729 -0.05740309 0.00000000 0.00000000
39 0.75836841 0.22661574 0.00247638 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.25020049 2.18521646
41 0.00000000 0.00000000 0.00000000 2.18521646 -0.25020049
42 0.04221835 -0.09804554 -1.76767432 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.94992983 -8.29655581
44 0.00000000 0.00000000 0.00000000 -8.29655581 0.94992983
45 -0.15882784 0.36153991 6.70378897 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.18092816 1.58020150
47 0.00000000 0.00000000 0.00000000 1.58020150 -0.18092816
48 -0.00686558 -0.13453713 -1.23477006 0.00000000 0.00000000
49 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00011247 0.00098228
52 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00098228 -0.00011247
54 0.06285448 0.00218763 -0.01397144 0.00000000 0.00000000
55 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00072435 -0.00632641
58 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00632641 0.00072435
60 0.96785307 0.09999149 0.06932471 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.36979183 3.22971071
62 0.00000000 0.00000000 0.00000000 1.44437054 -0.16537593
63 0.02872120 -0.06423373 -1.16916581 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.16537593 1.44437054
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.16538680 1.44446546
67 0.00000000 0.00000000 0.00000000 3.22971071 -0.36979183
68 0.02872120 -0.06423373 -1.16916581 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.44446546 -0.16538680
70 0.06486670 -0.14532482 -2.61640388 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.01157896 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.05316308 0.00000000 0.00000000
3 0.00000000 0.00000000 0.20696980 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.15946791 0.00000000 0.00000000
5 1.99686807 -0.99504540 0.00000000 0.00000000 0.00000000
6 0.99504540 1.99686807 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.64434080 0.00000000 0.00000000
8 -7.54506115 3.75972681 0.00000000 0.00000000 0.00000000
9 -3.75972681 -7.54506115 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.22867737 0.00000000 0.00000000
11 1.39925224 -0.69725163 0.00000000 0.00000000 0.00000000
12 0.69725163 1.39925224 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.24007460 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01926569 0.00012030 0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00013892
16 0.00111923 -0.00055772 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.01926569 -0.00012030 -0.00000001
18 0.00055772 0.00111923 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.03716053 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.14801804 -0.00084015 -0.00000007
21 0.00000000 0.00000000 0.00000000 -0.00000008 0.00097012
22 -0.00713836 0.00355706 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.14801804 0.00084015 0.00000007
24 -0.00355706 -0.00713836 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.23022965 0.00000000 0.00000000
26 2.94758936 -1.46879270 0.00000000 0.00000000 0.00000000
27 0.65686406 1.31820204 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.08363209 -0.00000079 0.00000000
29 1.31820204 -0.65686406 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000091
31 1.31810376 -0.65681509 0.00000000 0.00000000 0.00000000
32 1.46879270 2.94758936 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.08363209 0.00000079 0.00000000
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46 -0.05138831 -0.11618738 0.00000000 0.00000000 0.00000000
47 -0.11618738 0.05138831 0.00000000 0.00000000 0.00000000
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51 -0.00145509 -0.00328992 0.00000000 0.00000000 0.00000000
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53 -0.00328992 0.00145509 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02011281 3.53712829 -3.48259418
55 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00119412 0.00269987 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
59 0.00269987 -0.00119412 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.02205735 3.27658099 -3.28813730
61 -0.36095111 -0.81609920 0.00000000 0.00000000 0.00000000
62 -0.36497066 0.16142224 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.31227067 -0.03902379 0.00941669
64 -0.16142224 -0.36497066 0.00000000 0.00000000 0.00000000
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66 -0.16168436 -0.36556328 0.00000000 0.00000000 0.00000000
67 -0.81609920 0.36095111 0.00000000 0.00000000 0.00000000
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69 -0.36556328 0.16168436 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.94195417 -0.08976276 0.01950697
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.01058597 -0.06252165 0.06582806 0.03938781 -0.10724778
2 -0.00495154 0.00406815 0.23954077 0.04308065 -0.02269720
3 -0.00768011 -0.09483612 -2.58486821 -0.31717928 0.31099211
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13 0.00009592 0.02933124 -0.04421053 -0.26483529 1.20625922
14 0.00072062 0.00109537 0.02364149 0.00208834 -0.00326816
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00072062 0.00109537 0.02364149 0.00208834 -0.00326816
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00094243 0.01125637 0.27287938 0.02874803 -0.04852357
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47 0.06672682 -0.24325548 -1.52822700 0.06604687 0.00000000
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59 -0.00076317 0.00278218 -0.00047267 0.00002043 0.00000000
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11 12 13 14 15
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56 57 58 59 60
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28 0.00000101 -0.00000010 0.00000000 0.00000000 -0.02557420
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04648210
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02746043
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.04089636
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.08944399
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02456261
49 1.05427466 -0.10510275 -0.00000000 0.00000000 0.60785295
50 -0.12136220 -1.21737152 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 1.11462519 -0.50416567 0.00000000
52 -1.05427466 0.10510275 0.00000000 0.00000000 0.60785295
53 0.00000000 0.00000000 0.50416567 1.11462519 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21635780
55 -0.51132305 0.05097482 0.00000000 0.00000000 -0.29196245
56 0.05886065 0.59042500 0.00000000 0.00000000 0.00000000
57 -0.00000000 0.00000000 -0.54060260 0.24452459 0.00000000
58 0.51132305 -0.05097482 -0.00000000 0.00000000 -0.29196245
59 0.00000000 0.00000000 -0.24452459 -0.54060260 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59560884
61 0.00000000 0.00000000 0.00016827 -0.00007611 0.00000000
62 0.00000000 0.00000000 0.00003404 0.00007525 0.00000000
63 -0.00000537 0.00000054 0.00000000 0.00000000 -0.01381363
64 0.00000000 0.00000000 0.00007525 -0.00003404 0.00000000
65 0.00000062 0.00000620 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00007151 -0.00003234 0.00000000
67 0.00000000 0.00000000 0.00007611 0.00016827 0.00000000
68 0.00000537 -0.00000054 0.00000000 0.00000000 -0.01381363
69 0.00000000 0.00000000 0.00003234 0.00007151 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03232611
61 62 63 64 65
1 -14.07562376 -4.40002916 0.00000000 0.00000000 2.07679235
2 3.20162458 0.92932006 0.00000000 0.00000000 -0.42283104
3 9.29989703 2.98478090 0.00000000 0.00000000 -1.41658631
4 3.72372482 1.13231104 0.00000000 0.00000000 -0.51156411
5 0.00000000 0.00000000 -0.76058390 1.11900579 0.00000000
6 0.00000000 0.00000000 -1.11900579 -0.76058390 0.00000000
7 0.20232559 -0.99267794 0.00000000 0.00000000 -0.52807085
8 0.00000000 0.00000000 5.02828740 -7.39784620 0.00000000
9 0.00000000 0.00000000 7.39784620 5.02828740 0.00000000
10 -1.44850616 6.62188251 0.00000000 0.00000000 3.49755960
11 0.00000000 0.00000000 -0.37168012 0.54683277 0.00000000
12 0.00000000 0.00000000 -0.54683277 -0.37168012 0.00000000
13 0.09685909 -0.48854450 0.00000000 0.00000000 -0.23870570
14 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00030483 0.00044847 0.00000000
17 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
18 0.00000000 0.00000000 -0.00044847 -0.00030483 0.00000000
19 0.55615136 0.18812068 0.00000000 0.00000000 -0.10272548
20 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00024828 -0.00036529 0.00000000
23 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
24 0.00000000 0.00000000 0.00036529 0.00024828 0.00000000
25 -0.92270965 -0.30002454 0.00000000 0.00000000 0.14934592
26 0.00000000 0.00000000 -2.81975034 4.14854555 0.00000000
27 0.00000000 0.00000000 -1.85528597 -1.26103069 0.00000000
28 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
29 0.00000000 0.00000000 -1.26103069 1.85528597 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -1.26097599 1.85520549 0.00000000
32 0.00000000 0.00000000 -4.14854555 -2.81975034 0.00000000
33 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
34 0.00000000 0.00000000 -1.85520549 -1.26097599 0.00000000
35 0.82544161 -3.71930460 0.00000000 0.00000000 -1.96651485
36 -4.15572918 5.69559376 0.00000000 0.00000000 -13.09460746
37 1.00984889 -1.28613709 0.00000000 0.00000000 2.92375045
38 2.67716307 -3.78206942 0.00000000 0.00000000 8.67081076
39 1.13805932 -1.46681235 0.00000000 0.00000000 3.46042007
40 0.00000000 0.00000000 -0.11616628 0.17090914 0.00000000
41 0.00000000 0.00000000 -0.17090914 -0.11616628 0.00000000
42 -0.13928287 0.53691054 0.00000000 0.00000000 0.25802975
43 0.00000000 0.00000000 0.81254739 -1.19545685 0.00000000
44 0.00000000 0.00000000 1.19545685 0.81254739 0.00000000
45 1.03964398 -3.87350596 0.00000000 0.00000000 -1.80300867
46 0.00000000 0.00000000 -0.05559716 0.08179708 0.00000000
47 0.00000000 0.00000000 -0.08179708 -0.05559716 0.00000000
48 -0.08118329 0.23848984 0.00000000 0.00000000 0.12478935
49 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00211297 -0.00310870 0.00000000
52 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
53 0.00000000 0.00000000 0.00310870 0.00211297 0.00000000
54 0.14530274 -0.24394203 0.00000000 0.00000000 0.52443904
55 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00170145 0.00250325 0.00000000
58 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
59 0.00000000 0.00000000 -0.00250325 -0.00170145 0.00000000
60 -0.25690943 0.38607276 0.00000000 0.00000000 -0.85235471
61 0.00000000 0.00000000 -0.46098266 0.67821876 0.00000000
62 0.00000000 0.00000000 -0.30330865 -0.20615771 0.00000000
63 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
64 0.00000000 0.00000000 -0.20615771 0.30330865 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.20578996 0.30276759 0.00000000
67 0.00000000 0.00000000 -0.67821876 -0.46098266 0.00000000
68 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
69 0.00000000 0.00000000 -0.30276759 -0.20578996 0.00000000
70 -0.59308871 2.21307823 0.00000000 0.00000000 1.02173660
66 67 68 69 70
1 0.00000000 0.00000000 0.13329572 54.47952975 53.91251600
2 0.00000000 0.00000000 -0.04624611 -26.44315012 -26.07897904
3 0.00000000 0.00000000 -0.00587585 -32.04763077 -31.90055284
4 0.00000000 0.00000000 -0.11296878 -15.36754964 -15.06416557
5 -0.00894022 0.25385633 0.00000000 0.00000000 0.00000000
6 -0.25385633 -0.00894022 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.89321132 0.05001801 0.01475744
8 0.05659540 -1.60701917 0.00000000 0.00000000 0.00000000
9 1.60701917 0.05659540 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 5.37002180 -0.18607596 -0.05649852
11 -0.00447143 0.12696563 0.00000000 0.00000000 0.00000000
12 -0.12696563 -0.00447143 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.47098609 0.00758085 0.04330238
14 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00012661 -0.00359511 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
18 0.00359511 0.00012661 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.02011281 3.53712829 3.48259418
20 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00010390 0.00295033 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
24 -0.00295033 -0.00010390 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.02205735 3.27658099 3.28813730
26 -0.03140727 0.89180558 0.00000000 0.00000000 0.00000000
27 -0.39882758 -0.01404576 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
29 -0.01404576 0.39882758 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.01406857 0.39947518 0.00000000 0.00000000 0.00000000
32 -0.89180558 -0.03140727 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
34 -0.39947518 -0.01406857 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.94195417 0.08976276 0.01950697
36 0.00000000 0.00000000 0.43266862 53.07158159 -55.30251219
37 0.00000000 0.00000000 -0.06741726 -25.76146485 26.75297443
38 0.00000000 0.00000000 -0.37845104 -31.21383170 32.71746655
39 0.00000000 0.00000000 -0.04143983 -14.97424804 15.45642676
40 0.04725905 -1.34191467 0.00000000 0.00000000 0.00000000
41 1.34191467 0.04725905 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.29455020 -0.04964842 0.01603483
43 -0.31387376 8.91240566 0.00000000 0.00000000 0.00000000
44 -8.91240566 -0.31387376 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.16403691 0.18468534 -0.06124521
46 0.02326577 -0.66062873 0.00000000 0.00000000 0.00000000
47 0.66062873 0.02326577 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.66366498 -0.00647437 0.04347991
49 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00002511 -0.00071313 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
53 0.00071313 0.00002511 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.04142039 3.44598507 -3.57261726
55 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00002038 0.00057861 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
59 -0.00057861 -0.00002038 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.05737100 3.19036445 -3.37138016
61 0.17601064 -4.99779985 0.00000000 0.00000000 0.00000000
62 2.23508404 0.07871435 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
64 0.07871435 -2.23508404 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.07871875 -2.23520887 0.00000000 0.00000000 0.00000000
67 4.99779985 0.17601064 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
69 2.23520887 0.07871875 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.52276492 -0.08929282 0.02179962
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49992931
2 0.04698193
3 0.25051707
4 0.35469985
5 0.44608752
6 0.47657648
7 0.47657648
8 0.54636012
9 0.54636012
10 0.62893279
11 1.12540723
12 1.22278071
13 1.78163671
14 1.82218405
15 1.82218405
16 1.89787829
17 1.89787829
18 1.97465340
19 2.06810737
20 2.06810737
21 2.06843165
22 2.06843165
23 2.08891395
24 2.11287023
25 2.11287023
26 2.11307644
27 2.11307644
28 2.14578056
29 3.04894188
30 3.14221705
31 4.40051250
32 4.42667077
33 4.42667077
34 4.48391531
35 4.48391531
36 4.59449626
37 6.05494474
38 6.05494474
39 6.05494584
40 6.05494584
41 6.05495108
42 6.05495108
43 6.05531983
44 6.08663381
45 6.08663381
46 6.08663445
47 6.08663445
48 6.08663608
49 6.08663608
50 6.08699317
51 8.12076081
52 8.12076081
53 8.12079135
54 8.12079135
55 8.12449261
56 8.16488413
57 8.16488413
58 8.16491791
59 8.16491791
60 8.16960095
61 9.63374446
62 9.69263070
63 9.69902433
64 9.69902433
65 9.71084964
66 9.74463464
67 9.74463464
68 9.79113251
69 22.20993599
70 22.67387684
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49992931
2 0.04698193
3 0.25051707
4 0.35469985
5 0.44608752
6 0.47657648
7 0.47657648
8 0.54636012
9 0.54636012
10 0.62893279
11 1.12540723
12 1.22278071
13 1.78163671
14 1.82218405
15 1.82218405
16 1.89787829
17 1.89787829
18 1.97465340
19 2.06810737
20 2.06810737
21 2.06843165
22 2.06843165
23 2.08891395
24 2.11287023
25 2.11287023
26 2.11307644
27 2.11307644
28 2.14578056
29 3.04894188
30 3.14221705
31 4.40051250
32 4.42667077
33 4.42667077
34 4.48391531
35 4.48391531
36 4.59449626
37 6.05494474
38 6.05494474
39 6.05494584
40 6.05494584
41 6.05495108
42 6.05495108
43 6.05531983
44 6.08663381
45 6.08663381
46 6.08663445
47 6.08663445
48 6.08663608
49 6.08663608
50 6.08699317
51 8.12076081
52 8.12076081
53 8.12079135
54 8.12079135
55 8.12449261
56 8.16488413
57 8.16488413
58 8.16491791
59 8.16491791
60 8.16960095
61 9.63374446
62 9.69263070
63 9.69902433
64 9.69902433
65 9.71084964
66 9.74463464
67 9.74463464
68 9.79113251
69 22.20993599
70 22.67387684
Total CPU time for UHF = 1.471 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.316 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 | 0.549133 | 14.942677 |
| 2 | 0.549621 | 14.955938 |
| 3 | 0.795011 | 21.633351 |
| 4 | 0.795195 | 21.638358 |
| 5 | 0.858174 | 23.352097 |
| 6 | 0.858908 | 23.372077 |
| 7 | 0.974459 | 26.516382 |
| 8 | 0.986384 | 26.840883 |
| 9 | 1.028309 | 27.981707 |
| 10 | 1.028309 | 27.981707 |
| 11 | 1.035426 | 28.175381 |
| 12 | 1.035426 | 28.175381 |
| 13 | 1.054579 | 28.696564 |
| 14 | 1.054579 | 28.696564 |
| 15 | 1.054609 | 28.697369 |
| 16 | 1.054609 | 28.697369 |
| 17 | 1.155995 | 31.456214 |
| 18 | 1.156665 | 31.474450 |
| 19 | 1.696839 | 46.173333 |
| 20 | 1.698235 | 46.211327 |
-------------------------------------------------------------
*** 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| -13.603769 -13.603769| 0.024620 0.024620| 0.963728 0.963728| -13.580043 -13.580043|
| 2| 1.278443 1.278443| -0.761327 -0.761327| 0.982006 0.982006| 0.530815 0.530815|
| 3| 6.816917 6.816917| -0.181013 -0.181013| 0.993349 0.993349| 6.637107 6.637107|
| 4| 9.651874 9.651874| -0.969332 -0.969332| 0.969265 0.969265| 8.712335 8.712335|
| 5| 12.138660 12.138660| -0.369810 -0.369810| 0.986651 0.986651| 11.773787 11.773787|
| 6| 12.968306 12.968306| -0.298097 -0.298097| 0.990097 0.990097| 12.673161 12.673161|
| 7| 12.968306 12.968306| -0.298097 -0.298097| 0.990097 0.990097| 12.673161 12.673161|
| 8| 14.867216 14.867216| -0.573949 -0.573949| 0.978313 0.978313| 14.305714 14.305714|
| 9| 14.867216 14.867216| -0.573949 -0.573949| 0.978313 0.978313| 14.305714 14.305714|
| 10| 17.114133 17.114133| -0.575519 -0.575519| 0.951128 0.951128| 16.566740 16.566740|
| 11| 30.623890 30.623890| -0.484279 -0.484279| 0.763206 0.763206| 30.254285 30.254285|
| 12| 33.273558 33.273558| -0.437147 -0.437147| 0.473359 0.473359| 33.066630 33.066630|
| 13| 48.480804 48.480804| -1.154048 -1.154048| 0.306484 0.306484| 48.127108 48.127108|
| 14| 49.584154 49.584154| -0.849442 -0.849442| 0.946136 0.946136| 48.780467 48.780467|
| 15| 49.584154 49.584154| -0.849442 -0.849442| 0.946136 0.946136| 48.780467 48.780467|
| 16| 51.643899 51.643899| -1.053680 -1.053680| 0.931519 0.931519| 50.662375 50.662375|
| 17| 51.643899 51.643899| -1.053680 -1.053680| 0.931519 0.931519| 50.662375 50.662375|
| 18| 53.733056 53.733056| -1.031030 -1.031030| 0.781639 0.781639| 52.927163 52.927163|
| 19| 56.276068 56.276068| -0.568178 -0.568178| 0.954953 0.954953| 55.733485 55.733485|
| 20| 56.276068 56.276068| -0.568178 -0.568178| 0.954953 0.954953| 55.733485 55.733485|
| 21| 56.284892 56.284892| -0.540772 -0.540772| 0.949325 0.949325| 55.771524 55.771524|
| 22| 56.284892 56.284892| -0.540772 -0.540772| 0.949325 0.949325| 55.771524 55.771524|
| 23| 56.842244 56.842244| -0.666200 -0.666200| 0.869516 0.869516| 56.262972 56.262972|
| 24| 57.494127 57.494127| -0.668147 -0.668147| 0.950214 0.950214| 56.859245 56.859245|
| 25| 57.494127 57.494127| -0.668147 -0.668147| 0.950214 0.950214| 56.859245 56.859245|
| 26| 57.499739 57.499739| -0.641681 -0.641681| 0.944923 0.944923| 56.893400 56.893400|
| 27| 57.499739 57.499739| -0.641681 -0.641681| 0.944923 0.944923| 56.893400 56.893400|
| 28| 58.389663 58.389663| -0.629108 -0.629108| 0.494699 0.494699| 58.078444 58.078444|
| 29| 82.965935 82.965935| 0.404355 0.404355| 0.643994 0.643994| 83.226336 83.226336|
| 30| 85.504081 85.504081| 1.245767 1.245767| 0.197692 0.197692| 85.750359 85.750359|
| 31| 119.744044 119.744044| -0.503252 -0.503252| 0.844341 0.844341| 119.319128 119.319128|
| 32| 120.455847 120.455847| -0.732096 -0.732096| 0.731499 0.731499| 119.920320 119.920320|
| 33| 120.455847 120.455847| -0.732096 -0.732096| 0.731499 0.731499| 119.920320 119.920320|
| 34| 122.013550 122.013550| -0.778762 -0.778762| 0.854058 0.854058| 121.348443 121.348443|
| 35| 122.013550 122.013550| -0.778762 -0.778762| 0.854058 0.854058| 121.348443 121.348443|
| 36| 125.022611 125.022611| -0.819932 -0.819932| 0.835927 0.835927| 124.337208 124.337208|
| 37| 164.763439 164.763439| -0.776877 -0.776877| 0.959159 0.959159| 164.018291 164.018291|
| 38| 164.763439 164.763439| -0.776877 -0.776877| 0.959159 0.959159| 164.018291 164.018291|
| 39| 164.763469 164.763469| -0.775472 -0.775472| 0.959114 0.959114| 164.019702 164.019702|
| 40| 164.763469 164.763469| -0.775472 -0.775472| 0.959114 0.959114| 164.019702 164.019702|
| 41| 164.763611 164.763611| -0.773778 -0.773778| 0.959012 0.959012| 164.021549 164.021549|
| 42| 164.763611 164.763611| -0.773778 -0.773778| 0.959012 0.959012| 164.021549 164.021549|
| 43| 164.773645 164.773645| -0.773266 -0.773266| 0.958580 0.958580| 164.032407 164.032407|
| 44| 165.625742 165.625742| -0.813816 -0.813816| 0.956999 0.956999| 164.846921 164.846921|
| 45| 165.625742 165.625742| -0.813816 -0.813816| 0.956999 0.956999| 164.846921 164.846921|
| 46| 165.625760 165.625760| -0.815233 -0.815233| 0.957047 0.957047| 164.845543 164.845543|
| 47| 165.625760 165.625760| -0.815233 -0.815233| 0.957047 0.957047| 164.845543 164.845543|
| 48| 165.625804 165.625804| -0.812222 -0.812222| 0.956784 0.956784| 164.848684 164.848684|
| 49| 165.625804 165.625804| -0.812222 -0.812222| 0.956784 0.956784| 164.848684 164.848684|
| 50| 165.635521 165.635521| -0.813215 -0.813215| 0.951563 0.951563| 164.861696 164.861696|
| 51| 220.977157 220.977157| -2.245206 -2.245206| 0.865689 0.865689| 219.033508 219.033508|
| 52| 220.977157 220.977157| -2.245206 -2.245206| 0.865689 0.865689| 219.033508 219.033508|
| 53| 220.977988 220.977988| -2.226305 -2.226305| 0.863003 0.863003| 219.056680 219.056680|
| 54| 220.977988 220.977988| -2.226305 -2.226305| 0.863003 0.863003| 219.056680 219.056680|
| 55| 221.078705 221.078705| -2.230799 -2.230799| 0.860982 0.860982| 219.158027 219.158027|
| 56| 222.177814 222.177814| -2.340235 -2.340235| 0.858849 0.858849| 220.167906 220.167906|
| 57| 222.177814 222.177814| -2.340235 -2.340235| 0.858849 0.858849| 220.167906 220.167906|
| 58| 222.178733 222.178733| -2.321929 -2.321929| 0.857408 0.857408| 220.187892 220.187892|
| 59| 222.178733 222.178733| -2.321929 -2.321929| 0.857408 0.857408| 220.187892 220.187892|
| 60| 222.306165 222.306165| -2.327794 -2.327794| 0.835215 0.835215| 220.361956 220.361956|
| 61| 262.147539 262.147539| -2.737433 -2.737433| 0.881750 0.881750| 259.733808 259.733808|
| 62| 263.749916 263.749916| -1.992629 -1.992629| 0.864234 0.864234| 262.027818 262.027818|
| 63| 263.923895 263.923895| -1.716288 -1.716288| 0.928419 0.928419| 262.330461 262.330461|
| 64| 263.923895 263.923895| -1.716288 -1.716288| 0.928419 0.928419| 262.330461 262.330461|
| 65| 264.245678 264.245678| -2.524372 -2.524372| 0.502649 0.502649| 262.976806 262.976806|
| 66| 265.165015 265.165015| -1.790410 -1.790410| 0.924776 0.924776| 263.509286 263.509286|
| 67| 265.165015 265.165015| -1.790410 -1.790410| 0.924776 0.924776| 263.509286 263.509286|
| 68| 266.430286 266.430286| -1.868051 -1.868051| 0.891522 0.891522| 264.764878 264.764878|
| 69| 604.363142 604.363142| -0.828046 -0.828046| 0.973370 0.973370| 603.557146 603.557146|
| 70| 616.987615 616.987615| -1.609403 -1.609403| 0.854359 0.854359| 615.612607 615.612607|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.580043 eV
UG0W0 LUMO energy: 0.530815 eV
UG0W0 HOMO-LUMO gap : 14.110858 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028317 au
RPA@UG0W0 correlation energy: -0.028361 au
GM@UG0W0 total energy : -1.054191 au
GM@UG0W0 correlation energy: -0.054235 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.351617 | 9.567983 |
| 2 | 0.352031 | 9.579238 |
| 3 | 0.484204 | 13.175856 |
| 4 | 0.485918 | 13.222505 |
| 5 | 0.577256 | 15.707925 |
| 6 | 0.589861 | 16.050939 |
| 7 | 0.604222 | 16.441722 |
| 8 | 0.604222 | 16.441722 |
| 9 | 0.612122 | 16.656694 |
| 10 | 0.612122 | 16.656694 |
| 11 | 0.695801 | 18.933697 |
| 12 | 0.697954 | 18.992303 |
| 13 | 0.865206 | 23.543446 |
| 14 | 0.865206 | 23.543446 |
| 15 | 0.865394 | 23.548582 |
| 16 | 0.865394 | 23.548582 |
| 17 | 0.895212 | 24.359957 |
| 18 | 0.897212 | 24.414392 |
| 19 | 1.244383 | 33.861382 |
| 20 | 1.244571 | 33.866491 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
2 -0.000000 0.000000 -0.498403 0.248405 0.058298
3 0.000000 0.000000 -0.287185 0.082475 0.026623
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -1.162457 1.351306 0.520032
6 0.000000 0.000000 0.000000 0.000000 0.000000
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
8 0.000000 0.000000 0.000000 0.000000 0.000000
9 -1.302710 0.296352 -0.000000 1.784879 0.728376
10 0.296352 1.302710 -0.000000 1.784879 0.728376
11 -0.000000 0.000000 0.373232 0.139302 0.064618
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.003034 0.011179 -0.000000 0.000134 0.000077
14 -0.011179 0.003034 -0.000000 0.000134 0.000077
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 -0.179490 0.032217 0.019270
19 -0.000000 -0.000000 0.002721 0.000007 0.000006
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.567983 eV f = 0.0000 <S**2> = 0.2436
-------------------------------------------------------------
1A -> 2A = -0.698443
1B -> 2B = 0.698443
-------------------------------------------------------------
Excitation n. 2: 9.579238 eV f = 0.0583 <S**2> = 0.2601
-------------------------------------------------------------
1A -> 2A = -0.698860
1B -> 2B = -0.698860
-------------------------------------------------------------
Excitation n. 3: 13.175856 eV f = 0.0266 <S**2> = 0.9742
-------------------------------------------------------------
1A -> 3A = -0.697548
1B -> 3B = 0.697548
-------------------------------------------------------------
Excitation n. 4: 13.222505 eV f = 0.0000 <S**2> = 0.9764
-------------------------------------------------------------
1A -> 3A = -0.697286
1B -> 3B = -0.697286
-------------------------------------------------------------
Excitation n. 5: 15.707925 eV f = 0.5200 <S**2> = 0.9074
-------------------------------------------------------------
1A -> 4A = -0.456539
1A -> 5A = 0.492549
1A -> 10A = 0.193996
1B -> 4B = 0.456539
1B -> 5B = -0.492549
1B -> 10B = -0.193996
-------------------------------------------------------------
Excitation n. 6: 16.050939 eV f = 0.0000 <S**2> = 0.8770
-------------------------------------------------------------
1A -> 4A = 0.480796
1A -> 5A = -0.474549
1A -> 10A = -0.191867
1B -> 4B = 0.480796
1B -> 5B = -0.474549
1B -> 10B = -0.191867
-------------------------------------------------------------
Excitation n. 7: 16.441722 eV f = 0.0000 <S**2> = 1.0040
-------------------------------------------------------------
1A -> 6A = -0.139643
1A -> 7A = 0.687491
1B -> 6B = -0.651534
1B -> 7B = -0.260093
-------------------------------------------------------------
Excitation n. 8: 16.441722 eV f = 0.0000 <S**2> = 1.0040
-------------------------------------------------------------
1A -> 6A = -0.687491
1A -> 7A = -0.139643
1B -> 6B = 0.260093
1B -> 7B = -0.651534
-------------------------------------------------------------
Excitation n. 9: 16.656694 eV f = 0.7284 <S**2> = 0.9972
-------------------------------------------------------------
1A -> 6A = 0.214997
1A -> 7A = -0.666633
1B -> 6B = -0.617562
1B -> 7B = -0.330515
-------------------------------------------------------------
Excitation n. 10: 16.656694 eV f = 0.7284 <S**2> = 0.9972
-------------------------------------------------------------
1A -> 6A = 0.666633
1A -> 7A = 0.214997
1B -> 6B = 0.330515
1B -> 7B = -0.617562
-------------------------------------------------------------
Excitation n. 11: 18.933697 eV f = 0.0646 <S**2> = 0.9044
-------------------------------------------------------------
1A -> 4A = -0.536112
1A -> 5A = -0.446987
1A -> 10A = -0.100811
1B -> 4B = 0.536112
1B -> 5B = 0.446987
1B -> 10B = 0.100811
-------------------------------------------------------------
Excitation n. 12: 18.992303 eV f = 0.0000 <S**2> = 0.8990
-------------------------------------------------------------
1A -> 4A = 0.514718
1A -> 5A = 0.469519
1A -> 10A = 0.111008
1B -> 4B = 0.514718
1B -> 5B = 0.469519
1B -> 10B = 0.111008
-------------------------------------------------------------
Excitation n. 13: 23.543446 eV f = 0.0001 <S**2> = 1.0027
-------------------------------------------------------------
1A -> 8A = 0.700651
1B -> 8B = -0.683695
1B -> 9B = -0.154206
-------------------------------------------------------------
Excitation n. 14: 23.543446 eV f = 0.0001 <S**2> = 1.0027
-------------------------------------------------------------
1A -> 9A = -0.700651
1B -> 8B = -0.154206
1B -> 9B = 0.683695
-------------------------------------------------------------
Excitation n. 15: 23.548582 eV f = 0.0000 <S**2> = 0.9961
-------------------------------------------------------------
1A -> 8A = 0.701952
1B -> 8B = 0.681893
1B -> 9B = 0.166684
-------------------------------------------------------------
Excitation n. 16: 23.548582 eV f = 0.0000 <S**2> = 0.9961
-------------------------------------------------------------
1A -> 9A = -0.701952
1B -> 8B = 0.166684
1B -> 9B = -0.681893
-------------------------------------------------------------
Excitation n. 17: 24.359957 eV f = 0.0000 <S**2> = 1.0214
-------------------------------------------------------------
1A -> 5A = -0.213833
1A -> 10A = 0.670195
1B -> 5B = -0.213833
1B -> 10B = 0.670195
-------------------------------------------------------------
Excitation n. 18: 24.414392 eV f = 0.0193 <S**2> = 0.9671
-------------------------------------------------------------
1A -> 5A = -0.210757
1A -> 10A = 0.671227
1B -> 5B = 0.210757
1B -> 10B = -0.671227
-------------------------------------------------------------
Excitation n. 19: 33.861382 eV f = 0.0000 <S**2> = 1.0039
-------------------------------------------------------------
1A -> 11A = 0.702991
1B -> 11B = -0.702991
-------------------------------------------------------------
Excitation n. 20: 33.866491 eV f = 0.0000 <S**2> = 0.9967
-------------------------------------------------------------
1A -> 11A = 0.702661
1B -> 11B = 0.702661
Thomas-Reiche-Kuhn sum rule = 2.145754
-------------------------------------------------------------------------------
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 = -0.9999559802
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.479 seconds
Total CPU time for QuAcK = 18.199 seconds
Reference in New Issue Copy Permalink