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sfBSE/output/H2/SF-BSE/h2_sf_bse_3.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000106 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.774951 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 1.1338356753
------------------
Nuclear repulsion energy = 0.8819620178
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.186 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.6375569673 | -0.7532201423 | 1.000000 |
| 2 | -0.6751134229 | -0.6724880554 | 0.012506 |
| 3 | -0.6798369227 | -0.6484832297 | 0.006455 |
| 4 | -0.6808234724 | -0.6403051378 | 0.004223 |
| 5 | -0.6810823940 | -0.6370928416 | 0.002310 |
| 6 | -0.6811565075 | -0.6356889064 | 0.001374 |
| 7 | -0.6811788512 | -0.6350336941 | 0.000848 |
| 8 | -0.6811858963 | -0.6347167213 | 0.000523 |
| 9 | -0.6811882113 | -0.6345605073 | 0.000323 |
| 10 | -0.6811890000 | -0.6344827975 | 0.000199 |
| 11 | -0.6811892769 | -0.6344439594 | 0.000123 |
| 12 | -0.6811893764 | -0.6344245035 | 0.000076 |
| 13 | -0.6811894128 | -0.6344147457 | 0.000047 |
| 14 | -0.6811894262 | -0.6344098489 | 0.000029 |
| 15 | -0.6811894312 | -0.6344073908 | 0.000018 |
| 16 | -0.6811894331 | -0.6344061567 | 0.000011 |
| 17 | -0.6811894338 | -0.6344055370 | 0.000007 |
| 18 | -0.6811894341 | -0.6344052259 | 0.000004 |
| 19 | -0.6811894342 | -0.6344050697 | 0.000003 |
| 20 | -0.6811894343 | -0.6344049912 | 0.000002 |
| 21 | -0.6811894343 | -0.6344049518 | 0.000001 |
| 22 | -0.6811894343 | -0.6344049321 | 0.000001 |
| 23 | -0.6811894343 | -0.6344049221 | 0.000000 |
| 24 | -0.6811894343 | -0.6344049171 | 0.000000 |
| 25 | -0.6811894343 | -0.6344049146 | 0.000000 |
| 26 | -0.6811894343 | -0.6344049134 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9274212872 au
One-electron a energy: -1.9274212872 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.2320278605 au
Kinetic a energy: 1.2320278605 au
Kinetic b energy: 0.0000000000 au
Potential energy: -3.1594491477 au
Potential a energy: -3.1594491477 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3642698352 au
Two-electron aa energy: 0.3642698352 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9986747486 au
Hartree aa energy: 0.9986747486 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6344049134 au
Exchange a energy: -0.6344049134 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.5631514520 au
Nuclear repulsion: 0.8819620178 au
UHF energy: -0.6811894343 au
-------------------------------------------------
UHF HOMO a energy: -4.815916 eV
UHF LUMO a energy: 3.420459 eV
UHF HOMOa-LUMOa gap: 8.236375 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -5.278362 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 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.08329437 -0.44319041 -0.08787223 -0.00000024 0.00000000
2 -0.01726494 -0.19755441 0.05874867 0.00000438 -0.00000000
3 -0.33134278 0.11785987 -1.11158313 -0.00001390 0.00000001
4 -0.29061617 -2.06393956 1.02468317 0.00001675 -0.00000001
5 0.00000000 -0.00000005 0.00000000 -0.11730737 0.37639111
6 -0.00000001 0.00000017 -0.00000001 0.37639111 0.11730737
7 0.00738082 0.02660797 0.03491119 -0.00000017 0.00000000
8 -0.00000000 0.00000018 -0.00000001 0.41179145 -1.32126939
9 0.00000001 -0.00000059 0.00000003 -1.32126939 -0.41179145
10 0.02896321 -0.10722588 -0.16708353 0.00000204 -0.00000000
11 0.00000003 -0.00000012 0.00000003 -0.22626059 0.72597718
12 -0.00000009 0.00000039 -0.00000009 0.72597718 0.22626059
13 -0.01454523 0.05738500 0.02734067 -0.00000015 0.00000000
14 -0.00013933 -0.00152965 0.01273087 0.00000005 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00042627 -0.00136773
17 -0.00013933 -0.00152965 0.01273087 0.00000005 0.00000000
18 -0.00000000 -0.00000000 -0.00000000 -0.00136773 -0.00042627
19 0.00493194 -0.00053287 0.02730671 0.00000008 0.00000000
20 0.00683610 -0.03778928 0.14919766 0.00000112 -0.00000000
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 0.00000000 -0.00000000 0.00000000 -0.00386047 0.01238667
23 0.00683610 -0.03778928 0.14919766 0.00000112 -0.00000000
24 -0.00000001 0.00000001 -0.00000001 0.01238667 0.00386047
25 0.00367957 -0.06111331 0.19084392 0.00000173 -0.00000000
26 0.00000000 -0.00000008 0.00000000 -0.17101703 0.54872331
27 -0.00000000 0.00000011 -0.00000001 0.24539653 0.07648114
28 -0.00209718 0.00996262 0.02714555 -0.00000005 0.00000000
29 0.00000000 -0.00000003 0.00000000 -0.07648114 0.24539653
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.00000003 0.00000000 -0.07653864 0.24558101
32 -0.00000001 0.00000025 -0.00000001 0.54872331 0.17101703
33 -0.00209718 0.00996262 0.02714555 -0.00000005 0.00000000
34 -0.00000001 0.00000011 -0.00000001 0.24558101 0.07653864
35 -0.00258747 0.02495691 0.09565952 -0.00000018 0.00000000
36 1.08329437 0.44319041 -0.08787223 0.00000024 -0.00000000
37 -0.01726494 0.19755441 0.05874867 -0.00000438 0.00000000
38 -0.33134278 -0.11785987 -1.11158313 0.00001390 -0.00000001
39 -0.29061617 2.06393956 1.02468317 -0.00001675 0.00000001
40 -0.00000000 -0.00000005 -0.00000000 -0.11730737 0.37639111
41 0.00000001 0.00000017 0.00000001 0.37639111 0.11730737
42 -0.00738082 0.02660797 -0.03491119 -0.00000017 0.00000000
43 0.00000000 0.00000018 0.00000001 0.41179145 -1.32126939
44 -0.00000001 -0.00000059 -0.00000003 -1.32126939 -0.41179145
45 -0.02896321 -0.10722588 0.16708353 0.00000204 -0.00000000
46 -0.00000003 -0.00000012 -0.00000003 -0.22626059 0.72597718
47 0.00000009 0.00000039 0.00000009 0.72597718 0.22626059
48 0.01454523 0.05738500 -0.02734067 -0.00000015 0.00000000
49 -0.00013933 0.00152965 0.01273087 -0.00000005 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.00000000 0.00000000 -0.00042627 0.00136773
52 -0.00013933 0.00152965 0.01273087 -0.00000005 0.00000000
53 -0.00000000 0.00000000 -0.00000000 0.00136773 0.00042627
54 0.00493194 0.00053287 0.02730671 -0.00000008 0.00000000
55 0.00683610 0.03778928 0.14919766 -0.00000112 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 0.00000000 0.00000000 0.00000000 0.00386047 -0.01238667
58 0.00683610 0.03778928 0.14919766 -0.00000112 0.00000000
59 -0.00000001 -0.00000001 -0.00000001 -0.01238667 -0.00386047
60 0.00367957 0.06111331 0.19084392 -0.00000173 0.00000000
61 -0.00000000 -0.00000008 -0.00000000 -0.17101703 0.54872331
62 0.00000000 0.00000011 0.00000001 0.24539653 0.07648114
63 0.00209718 0.00996262 -0.02714555 -0.00000005 0.00000000
64 -0.00000000 -0.00000003 -0.00000000 -0.07648114 0.24539653
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000000 -0.00000003 -0.00000000 -0.07653864 0.24558101
67 0.00000001 0.00000025 0.00000001 0.54872331 0.17101703
68 0.00209718 0.00996262 -0.02714555 -0.00000005 0.00000000
69 0.00000001 0.00000011 0.00000001 0.24558101 0.07653864
70 0.00258747 0.02495691 -0.09565952 -0.00000018 0.00000000
6 7 8 9 10
1 -0.13005001 -0.29690580 -0.00000001 -0.00000004 1.61907902
2 1.27513956 0.27178127 0.00000010 0.00000025 0.73638143
3 -4.05745837 1.58234837 0.00000027 0.00000068 -3.80885387
4 4.52847736 -0.57410448 -0.00000012 -0.00000031 0.30419285
5 0.00000041 0.00000009 -0.50356296 0.03790490 0.00000000
6 -0.00000133 -0.00000029 0.03790490 0.50356296 -0.00000001
7 -0.04474227 -0.38707121 -0.00000009 -0.00000023 -0.01380402
8 -0.00000146 -0.00000024 1.41031699 -0.10615937 -0.00000001
9 0.00000467 0.00000077 -0.10615937 -1.41031699 0.00000002
10 0.58495540 1.39981859 0.00000033 0.00000084 0.08779746
11 0.00000079 0.00000051 -2.59494839 0.19533062 0.00000006
12 -0.00000253 -0.00000164 0.19533062 2.59494839 -0.00000019
13 -0.02833976 -1.96267655 -0.00000051 -0.00000128 -0.74131001
14 0.01378177 -0.01731664 -0.00000000 -0.00000001 0.03064240
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 -0.00000000 0.00000001 -0.03244120 0.00244196 0.00000000
17 0.01378177 -0.01731664 -0.00000000 -0.00000001 0.03064240
18 0.00000000 -0.00000002 0.00244196 0.03244120 -0.00000000
19 0.02266417 -0.03722587 -0.00000001 -0.00000002 0.09583162
20 0.32612071 -0.05360300 0.00000000 0.00000002 0.65650768
21 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
22 0.00000001 0.00000009 -0.41301176 0.03108881 0.00000001
23 0.32612071 -0.05360300 0.00000001 0.00000001 0.65650768
24 -0.00000004 -0.00000029 0.03108881 0.41301176 -0.00000004
25 0.50443328 -0.51505051 -0.00000012 -0.00000030 0.61819408
26 0.00000060 0.00000012 -0.68262625 0.05138361 0.00000001
27 -0.00000087 -0.00000018 0.02297945 0.30527974 -0.00000001
28 -0.01281905 -0.24642382 -0.00000006 -0.00000015 -0.01048515
29 0.00000027 0.00000006 -0.30527974 0.02297945 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000027 0.00000007 -0.38684735 0.02911932 0.00000000
32 -0.00000193 -0.00000039 0.05138361 0.68262625 -0.00000002
33 -0.01281905 -0.24642382 -0.00000006 -0.00000015 -0.01048515
34 -0.00000087 -0.00000023 0.02911932 0.38684735 -0.00000002
35 -0.04839089 -0.68071246 -0.00000016 -0.00000041 0.07235861
36 0.13005001 -0.29690580 -0.00000001 -0.00000004 1.61907902
37 -1.27513956 0.27178127 0.00000010 0.00000025 0.73638143
38 4.05745837 1.58234837 0.00000027 0.00000068 -3.80885387
39 -4.52847736 -0.57410448 -0.00000012 -0.00000031 0.30419285
40 0.00000041 -0.00000009 0.50356296 -0.03790490 -0.00000000
41 -0.00000133 0.00000029 -0.03790490 -0.50356296 0.00000001
42 -0.04474227 0.38707121 0.00000009 0.00000023 0.01380402
43 -0.00000146 0.00000024 -1.41031699 0.10615937 0.00000001
44 0.00000467 -0.00000077 0.10615937 1.41031699 -0.00000002
45 0.58495540 -1.39981859 -0.00000033 -0.00000084 -0.08779746
46 0.00000079 -0.00000051 2.59494839 -0.19533062 -0.00000006
47 -0.00000253 0.00000164 -0.19533062 -2.59494839 0.00000019
48 -0.02833976 1.96267655 0.00000051 0.00000128 0.74131001
49 -0.01378177 -0.01731664 -0.00000000 -0.00000001 0.03064240
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
51 0.00000000 0.00000001 -0.03244120 0.00244196 0.00000000
52 -0.01378177 -0.01731664 -0.00000000 -0.00000001 0.03064240
53 -0.00000000 -0.00000002 0.00244196 0.03244120 -0.00000000
54 -0.02266417 -0.03722587 -0.00000001 -0.00000002 0.09583162
55 -0.32612071 -0.05360300 0.00000000 0.00000002 0.65650768
56 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
57 -0.00000001 0.00000009 -0.41301176 0.03108881 0.00000001
58 -0.32612071 -0.05360300 0.00000001 0.00000001 0.65650768
59 0.00000004 -0.00000029 0.03108881 0.41301176 -0.00000004
60 -0.50443328 -0.51505051 -0.00000012 -0.00000030 0.61819408
61 0.00000060 -0.00000012 0.68262625 -0.05138361 -0.00000001
62 -0.00000087 0.00000018 -0.02297945 -0.30527974 0.00000001
63 -0.01281905 0.24642382 0.00000006 0.00000015 0.01048515
64 0.00000027 -0.00000006 0.30527974 -0.02297945 -0.00000000
65 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
66 0.00000027 -0.00000007 0.38684735 -0.02911932 -0.00000000
67 -0.00000193 0.00000039 -0.05138361 -0.68262625 0.00000002
68 -0.01281905 0.24642382 0.00000006 0.00000015 0.01048515
69 -0.00000087 0.00000023 -0.02911932 -0.38684735 0.00000002
70 -0.04839089 0.68071246 0.00000016 0.00000041 -0.07235861
11 12 13 14 15
1 -0.22546480 1.69443201 0.00000007 0.00000001 0.00000000
2 11.39204882 6.76747577 0.00000042 0.00000007 0.00000000
3 47.72789844 1.85754726 0.00000069 0.00000012 0.00000000
4 -1.15553202 2.36551352 0.00000005 0.00000001 0.00000000
5 -0.00000001 -0.00000002 0.16261887 1.26673730 -0.00000000
6 0.00000002 0.00000006 -1.26673730 0.16261887 -0.00000001
7 -0.31729691 -0.20179048 -0.00000001 -0.00000000 0.00000000
8 0.00000002 0.00000007 -0.62421916 -4.86242270 0.00000001
9 -0.00000006 -0.00000021 4.86242270 -0.62421916 0.00000003
10 6.75964033 2.89802615 0.00000020 0.00000003 0.00000000
11 -0.00000000 -0.00000002 0.11926746 0.92904676 0.00000001
12 0.00000001 0.00000005 -0.92904676 0.11926746 0.00000004
13 16.14043910 3.35290551 0.00000032 0.00000006 0.00000000
14 -0.08848163 0.01510945 -0.00000000 0.00000000 0.07540615
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00047516
16 0.00000000 0.00000000 -0.00109941 -0.00856395 0.00000000
17 -0.08848163 0.01510945 -0.00000000 -0.00000000 -0.07540615
18 0.00000000 -0.00000000 0.00856395 -0.00109941 0.00000000
19 0.30868344 0.09295533 0.00000001 0.00000000 0.00000000
20 0.26056996 1.09553853 0.00000005 0.00000001 -0.51649302
21 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00325461
22 0.00000000 0.00000000 -0.00053959 -0.00420322 0.00000000
23 0.26056996 1.09553853 0.00000006 0.00000001 0.51649302
24 -0.00000000 -0.00000000 0.00420322 -0.00053959 0.00000001
25 3.03244922 2.19542981 0.00000013 0.00000002 0.00000000
26 -0.00000001 -0.00000003 0.24514732 1.90960161 -0.00000000
27 0.00000001 0.00000004 -0.85399980 0.10963322 -0.00000001
28 -0.41372326 -0.09176432 -0.00000001 -0.00000000 0.01280457
29 -0.00000000 -0.00000001 0.10963322 0.85399980 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00008069
31 -0.00000000 -0.00000001 0.11000843 0.85692258 -0.00000000
32 0.00000003 0.00000008 -1.90960161 0.24514732 -0.00000001
33 -0.41372326 -0.09176432 -0.00000001 -0.00000000 -0.01280457
34 0.00000001 0.00000004 -0.85692258 0.11000843 -0.00000000
35 -0.54210634 -0.19875510 -0.00000001 -0.00000000 0.00000000
36 0.22546480 -1.69443201 -0.00000007 -0.00000001 0.00000000
37 -11.39204882 -6.76747577 -0.00000042 -0.00000007 0.00000000
38 -47.72789844 -1.85754726 -0.00000069 -0.00000012 0.00000000
39 1.15553202 -2.36551352 -0.00000005 -0.00000001 0.00000000
40 -0.00000001 -0.00000002 0.16261887 1.26673730 0.00000000
41 0.00000002 0.00000006 -1.26673730 0.16261887 0.00000001
42 -0.31729691 -0.20179048 -0.00000001 -0.00000000 0.00000000
43 0.00000002 0.00000007 -0.62421916 -4.86242270 -0.00000001
44 -0.00000006 -0.00000021 4.86242270 -0.62421916 -0.00000003
45 6.75964033 2.89802615 0.00000020 0.00000003 0.00000000
46 -0.00000000 -0.00000002 0.11926746 0.92904676 -0.00000001
47 0.00000001 0.00000005 -0.92904676 0.11926746 -0.00000004
48 16.14043910 3.35290551 0.00000032 0.00000006 0.00000000
49 0.08848163 -0.01510945 0.00000000 0.00000000 0.07540615
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00047516
51 0.00000000 -0.00000000 0.00109941 0.00856395 0.00000000
52 0.08848163 -0.01510945 0.00000000 0.00000000 -0.07540615
53 -0.00000000 0.00000000 -0.00856395 0.00109941 0.00000000
54 -0.30868344 -0.09295533 -0.00000001 -0.00000000 0.00000000
55 -0.26056996 -1.09553853 -0.00000005 -0.00000001 -0.51649302
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00325461
57 -0.00000000 0.00000000 0.00053959 0.00420322 0.00000000
58 -0.26056996 -1.09553853 -0.00000006 -0.00000001 0.51649302
59 0.00000000 0.00000000 -0.00420322 0.00053959 0.00000001
60 -3.03244922 -2.19542981 -0.00000013 -0.00000002 0.00000000
61 -0.00000001 -0.00000003 0.24514732 1.90960161 0.00000000
62 0.00000001 0.00000004 -0.85399980 0.10963322 0.00000001
63 -0.41372326 -0.09176432 -0.00000001 -0.00000000 -0.01280457
64 -0.00000000 -0.00000001 0.10963322 0.85399980 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008069
66 -0.00000000 -0.00000001 0.11000843 0.85692258 0.00000000
67 0.00000003 0.00000008 -1.90960161 0.24514732 0.00000001
68 -0.41372326 -0.09176432 -0.00000001 -0.00000000 0.01280457
69 0.00000001 0.00000004 -0.85692258 0.11000843 0.00000000
70 -0.54210634 -0.19875510 -0.00000001 -0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.05213189 -0.00000000 0.00000001 0.00000000
2 0.00000000 0.98245335 -0.00000003 0.00000014 0.00000000
3 0.00000000 1.77800980 -0.00000003 0.00000012 0.00000000
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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8 0.00000001 1.77847154 12.05565187 -3.29699580 -0.88075917
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18 -0.00000001 0.32200234 -0.04750237 -0.05177027 0.19379459
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27 0.00000001 2.56876098 -0.37894826 -0.18821990 0.70457423
28 3.78878437 0.00000015 0.00000002 0.00000004 0.00000004
29 -0.00000000 -0.37894826 -2.56876098 0.70457423 0.18821990
30 0.00000000 -0.00000000 -0.00000000 -0.00000010 0.00000000
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32 0.00000002 5.74392418 -0.84735407 -0.42087248 1.57547586
33 3.78878437 0.00000015 0.00000002 0.00000003 -0.00000014
34 -0.00000000 2.39556069 -0.35339744 -0.43021135 1.61043458
35 8.48530396 0.00000029 0.00000005 0.00000008 -0.00000012
36 -2.53331667 0.00000010 0.00000002 -0.00000002 0.00000003
37 51.07446552 0.00000009 0.00000001 0.00000001 -0.00000002
38 12.79768655 -0.00000009 -0.00000001 -0.00000007 0.00000011
39 1.17390903 -0.00000002 -0.00000000 0.00000000 -0.00000000
40 -0.00000001 0.37107412 2.51538488 -0.16228353 -0.04335241
41 0.00000002 -2.51538488 0.37107412 0.04335241 -0.16228353
42 4.74110670 -0.00000014 -0.00000002 0.00000003 -0.00000005
43 0.00000001 -1.77847154 -12.05565187 -3.29699580 -0.88075917
44 -0.00000004 12.05565187 -1.77847154 0.88075917 -3.29699580
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48 -5.62689412 -0.00000002 -0.00000000 0.00000003 -0.00000006
49 -0.28000046 -0.00000002 -0.00000000 -0.00000000 -0.00000009
50 0.00000000 -0.00000000 -0.00000000 0.00000010 -0.00000000
51 -0.00000000 -0.04750237 -0.32200234 -0.19379459 -0.05177027
52 -0.28000046 -0.00000001 -0.00000000 0.00000000 0.00000009
53 0.00000001 0.32200234 -0.04750237 0.05177027 -0.19379459
54 3.32273082 0.00000001 0.00000000 -0.00000000 0.00000000
55 2.35725199 0.00000003 0.00000000 0.00000001 -0.00000004
56 0.00000000 0.00000000 0.00000000 0.00000003 -0.00000000
57 0.00000000 0.12021947 0.81492679 -0.21906943 -0.05852219
58 2.35725199 0.00000003 0.00000000 0.00000001 0.00000001
59 -0.00000000 -0.81492679 0.12021947 0.05852219 -0.21906943
60 10.87500173 -0.00000008 -0.00000001 0.00000000 -0.00000000
61 -0.00000001 0.84735407 5.74392418 1.57547586 0.42087248
62 0.00000001 -2.56876098 0.37894826 -0.18821990 0.70457423
63 3.78878437 -0.00000015 -0.00000002 0.00000004 0.00000004
64 -0.00000000 0.37894826 2.56876098 0.70457423 0.18821990
65 0.00000000 0.00000000 0.00000000 -0.00000010 0.00000000
66 0.00000000 0.35339744 2.39556069 1.61043458 0.43021135
67 0.00000002 -5.74392418 0.84735407 -0.42087248 1.57547586
68 3.78878437 -0.00000015 -0.00000002 0.00000003 -0.00000014
69 -0.00000000 -2.39556069 0.35339744 -0.43021135 1.61043458
70 8.48530396 -0.00000029 -0.00000005 0.00000008 -0.00000012
61 62 63 64 65
1 0.00000000 0.00000000 -3.80847706 4.55810205 -0.87589909
2 0.00000000 0.00000000 -15.32469086 -7.67863124 83.70717803
3 0.00000000 0.00000000 -6.53356898 -3.94023582 17.86263220
4 0.00000000 0.00000000 0.69048366 -1.10221309 0.65095595
5 0.00000001 0.00000003 -0.00000000 0.00000001 -0.00000000
6 0.00000003 -0.00000001 0.00000000 -0.00000004 0.00000000
7 0.00000000 0.00000000 -0.47716565 -0.77561491 -9.95609042
8 0.00000008 0.00000025 -0.00000002 0.00000005 -0.00000001
9 0.00000025 -0.00000008 0.00000007 -0.00000015 0.00000002
10 0.00000000 0.00000000 -5.29376346 1.66767850 84.67682678
11 -0.00000001 -0.00000002 0.00000000 0.00000001 0.00000000
12 -0.00000002 0.00000001 -0.00000001 -0.00000003 -0.00000000
13 0.00000000 0.00000000 -3.79885232 0.45089668 8.11153281
14 1.03648328 0.00409536 0.72022202 1.17022827 -2.18038291
15 0.00472892 -1.19682780 0.00000000 0.00000000 0.00000000
16 -0.00000001 -0.00000002 0.00000000 0.00000003 0.00000000
17 -1.03648328 -0.00409536 0.72022202 1.17022827 -2.18038291
18 -0.00000002 0.00000001 -0.00000000 -0.00000008 -0.00000000
19 0.00000000 0.00000000 -0.62583652 2.53699642 3.82162126
20 0.27866673 0.00110107 -0.01501910 1.02773027 3.40412739
21 0.00127141 -0.32177662 0.00000000 0.00000000 0.00000000
22 -0.00000001 -0.00000002 0.00000000 0.00000002 0.00000000
23 -0.27866673 -0.00110107 -0.01501910 1.02773027 3.40412739
24 -0.00000002 0.00000001 -0.00000000 -0.00000007 -0.00000000
25 0.00000000 0.00000000 -3.14226758 2.81067938 17.54561602
26 -0.00000003 -0.00000011 0.00000001 -0.00000001 0.00000000
27 -0.00000005 0.00000002 -0.00000001 0.00000001 -0.00000001
28 0.97300616 0.00384455 -0.38266452 -0.28385475 -9.87194757
29 -0.00000002 -0.00000005 0.00000000 -0.00000000 0.00000000
30 0.00443931 -1.12353073 0.00000000 0.00000000 0.00000000
31 -0.00000004 -0.00000014 0.00000001 0.00000002 0.00000000
32 -0.00000011 0.00000004 -0.00000003 0.00000002 -0.00000001
33 -0.97300616 -0.00384455 -0.38266452 -0.28385475 -9.87194757
34 -0.00000014 0.00000004 -0.00000003 -0.00000005 -0.00000001
35 0.00000000 0.00000000 -2.50796366 1.09087266 -18.73873775
36 0.00000000 0.00000000 3.80847706 4.55810205 0.87589909
37 0.00000000 0.00000000 15.32469086 -7.67863124 -83.70717803
38 0.00000000 0.00000000 6.53356898 -3.94023582 -17.86263220
39 0.00000000 0.00000000 -0.69048366 -1.10221309 -0.65095595
40 0.00000001 0.00000003 -0.00000000 -0.00000001 -0.00000000
41 0.00000003 -0.00000001 0.00000000 0.00000004 0.00000000
42 0.00000000 0.00000000 -0.47716565 0.77561491 -9.95609042
43 0.00000008 0.00000025 -0.00000002 -0.00000005 -0.00000001
44 0.00000025 -0.00000008 0.00000007 0.00000015 0.00000002
45 0.00000000 0.00000000 -5.29376346 -1.66767850 84.67682678
46 -0.00000001 -0.00000002 0.00000000 -0.00000001 0.00000000
47 -0.00000002 0.00000001 -0.00000001 0.00000003 -0.00000000
48 0.00000000 0.00000000 -3.79885232 -0.45089668 8.11153281
49 -1.03648328 -0.00409536 -0.72022202 1.17022827 2.18038291
50 -0.00472892 1.19682780 0.00000000 0.00000000 0.00000000
51 0.00000001 0.00000002 -0.00000000 0.00000003 -0.00000000
52 1.03648328 0.00409536 -0.72022202 1.17022827 2.18038291
53 0.00000002 -0.00000001 0.00000000 -0.00000008 0.00000000
54 0.00000000 0.00000000 0.62583652 2.53699642 -3.82162126
55 -0.27866673 -0.00110107 0.01501910 1.02773027 -3.40412739
56 -0.00127141 0.32177662 0.00000000 0.00000000 0.00000000
57 0.00000001 0.00000002 -0.00000000 0.00000002 -0.00000000
58 0.27866673 0.00110107 0.01501910 1.02773027 -3.40412739
59 0.00000002 -0.00000001 0.00000000 -0.00000007 0.00000000
60 0.00000000 0.00000000 3.14226758 2.81067938 -17.54561602
61 -0.00000003 -0.00000011 0.00000001 0.00000001 0.00000000
62 -0.00000005 0.00000002 -0.00000001 -0.00000001 -0.00000001
63 0.97300616 0.00384455 -0.38266452 0.28385475 -9.87194757
64 -0.00000002 -0.00000005 0.00000000 0.00000000 0.00000000
65 0.00443931 -1.12353073 0.00000000 0.00000000 0.00000000
66 -0.00000004 -0.00000014 0.00000001 -0.00000002 0.00000000
67 -0.00000011 0.00000004 -0.00000003 -0.00000002 -0.00000001
68 -0.97300616 -0.00384455 -0.38266452 0.28385475 -9.87194757
69 -0.00000014 0.00000004 -0.00000003 0.00000005 -0.00000001
70 0.00000000 0.00000000 -2.50796366 -1.09087266 -18.73873775
66 67 68 69 70
1 0.00000015 0.00000004 -9.21799205 60.69965792 65.73683669
2 -0.00000025 -0.00000007 -61.56102143 -26.19917821 -29.92585266
3 -0.00000013 -0.00000003 5.50414218 -33.45223602 -40.02148587
4 -0.00000004 -0.00000001 0.91965982 -17.56883091 -18.05567075
5 -0.06312960 -1.59370010 -0.00000000 -0.00000000 0.00000000
6 1.59370010 -0.06312960 0.00000000 0.00000000 0.00000000
7 -0.00000003 -0.00000001 19.70500935 0.09039540 2.27425989
8 -0.12357930 -3.11974671 0.00000000 0.00000001 -0.00000000
9 3.11974671 -0.12357930 -0.00000000 -0.00000002 0.00000000
10 0.00000006 0.00000002 -93.69392287 0.26871199 -1.52554445
11 -0.03651096 -0.92171538 -0.00000000 -0.00000000 0.00000000
12 0.92171538 -0.03651096 0.00000000 0.00000000 -0.00000000
13 0.00000001 0.00000000 -3.35752077 -0.79220629 -0.71406480
14 0.00000004 0.00000001 -0.38645149 3.60537283 3.34149942
15 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 -0.10663690 -2.69203755 0.00000000 -0.00000000 0.00000000
17 0.00000004 0.00000001 -0.38645149 3.60537283 3.34149942
18 2.69203755 -0.10663690 0.00000000 0.00000000 0.00000000
19 0.00000008 0.00000002 -1.19523609 2.52587365 5.17967924
20 0.00000003 0.00000001 -7.69901061 2.77766852 2.95891655
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.08237282 -2.07949321 0.00000000 0.00000000 0.00000000
23 0.00000003 0.00000001 -7.69901061 2.77766852 2.95891655
24 2.07949321 -0.08237282 0.00000000 -0.00000000 0.00000000
25 0.00000009 0.00000003 -19.65076052 1.31758072 2.62243179
26 -0.00186083 -0.04697643 -0.00000000 -0.00000000 0.00000000
27 0.02100850 -0.00083219 0.00000000 0.00000000 0.00000000
28 -0.00000001 -0.00000000 13.06912675 -0.01108115 -0.15763379
29 -0.00083219 -0.02100850 -0.00000000 -0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.07662704 -1.93444176 -0.00000000 -0.00000000 0.00000000
32 0.04697643 -0.00186083 0.00000000 0.00000001 0.00000000
33 -0.00000001 -0.00000000 13.06912675 -0.01108115 -0.15763379
34 1.93444176 -0.07662704 0.00000000 0.00000000 -0.00000000
35 0.00000004 0.00000001 27.36888041 -1.61020408 0.94313494
36 0.00000015 0.00000004 9.21799205 60.69965792 -65.73683669
37 -0.00000025 -0.00000007 61.56102143 -26.19917821 29.92585266
38 -0.00000013 -0.00000003 -5.50414218 -33.45223602 40.02148587
39 -0.00000004 -0.00000001 -0.91965982 -17.56883091 18.05567075
40 0.06312960 1.59370010 -0.00000000 0.00000000 0.00000000
41 -1.59370010 0.06312960 0.00000000 -0.00000000 0.00000000
42 0.00000003 0.00000001 19.70500935 -0.09039540 2.27425989
43 0.12357930 3.11974671 0.00000000 -0.00000001 -0.00000000
44 -3.11974671 0.12357930 -0.00000000 0.00000002 0.00000000
45 -0.00000006 -0.00000002 -93.69392287 -0.26871199 -1.52554445
46 0.03651096 0.92171538 -0.00000000 0.00000000 0.00000000
47 -0.92171538 0.03651096 0.00000000 -0.00000000 -0.00000000
48 -0.00000001 -0.00000000 -3.35752077 0.79220629 -0.71406480
49 0.00000004 0.00000001 0.38645149 3.60537283 -3.34149942
50 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
51 -0.10663690 -2.69203755 0.00000000 -0.00000000 0.00000000
52 0.00000004 0.00000001 0.38645149 3.60537283 -3.34149942
53 2.69203755 -0.10663690 0.00000000 0.00000000 0.00000000
54 0.00000008 0.00000002 1.19523609 2.52587365 -5.17967924
55 0.00000003 0.00000001 7.69901061 2.77766852 -2.95891655
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.08237282 -2.07949321 0.00000000 0.00000000 0.00000000
58 0.00000003 0.00000001 7.69901061 2.77766852 -2.95891655
59 2.07949321 -0.08237282 -0.00000000 -0.00000000 0.00000000
60 0.00000009 0.00000003 19.65076052 1.31758072 -2.62243179
61 0.00186083 0.04697643 -0.00000000 0.00000000 0.00000000
62 -0.02100850 0.00083219 0.00000000 -0.00000000 0.00000000
63 0.00000001 0.00000000 13.06912675 0.01108115 -0.15763379
64 0.00083219 0.02100850 -0.00000000 0.00000000 0.00000000
65 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
66 0.07662704 1.93444176 -0.00000000 0.00000000 0.00000000
67 -0.04697643 0.00186083 0.00000000 -0.00000001 0.00000000
68 0.00000001 0.00000000 13.06912675 0.01108115 -0.15763379
69 -1.93444176 0.07662704 0.00000000 -0.00000000 -0.00000000
70 -0.00000004 -0.00000001 27.36888041 1.61020408 0.94313494
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -1.02189995
2 -0.17698166
3 0.12569954
4 0.35026446
5 0.35026446
6 0.37320192
7 0.66242667
8 0.69038489
9 0.69038489
10 0.88348611
11 1.01409646
12 1.26393042
13 1.51741205
14 1.51741205
15 1.79261964
16 1.79261964
17 1.97885473
18 2.09035827
19 2.09035827
20 2.43707216
21 2.43707216
22 2.46971593
23 2.46971593
24 2.61894169
25 2.66648765
26 3.06684096
27 3.37679667
28 3.37679667
29 3.38692983
30 3.97232008
31 3.97232008
32 4.53291658
33 5.06548006
34 5.06548006
35 5.15841271
36 5.47568656
37 5.47568656
38 6.36162535
39 6.36162535
40 6.75127202
41 6.75127202
42 7.04007983
43 7.04007983
44 7.11597787
45 7.13799062
46 7.16492427
47 7.16492427
48 7.45070803
49 7.45070803
50 7.66026355
51 7.66026355
52 8.54637646
53 8.54637646
54 8.55852643
55 9.23913791
56 9.41517039
57 9.73941049
58 9.73941049
59 9.77742225
60 9.77742225
61 10.03413845
62 10.03413845
63 10.41330287
64 13.21135208
65 13.43937479
66 13.99105093
67 13.99105093
68 17.30219662
69 26.80574236
70 30.31434944
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.19397621
2 0.16805798
3 0.20141892
4 0.41762073
5 0.41762073
6 0.52869357
7 0.74860267
8 0.74860267
9 0.76109788
10 0.95720299
11 1.04522580
12 1.38352951
13 1.60028594
14 1.60028594
15 1.83479308
16 1.83479308
17 2.06370388
18 2.14482758
19 2.14482758
20 2.46966354
21 2.46966354
22 2.51674586
23 2.51674586
24 2.66185564
25 2.74005657
26 3.15112053
27 3.41147248
28 3.41147248
29 3.42740426
30 4.03413638
31 4.03413638
32 4.59688161
33 5.10693607
34 5.10693607
35 5.20577198
36 5.50919410
37 5.50919410
38 6.40646513
39 6.40646513
40 6.77785031
41 6.77785031
42 7.07122646
43 7.07122646
44 7.16257281
45 7.18185167
46 7.19608206
47 7.19608206
48 7.49273135
49 7.49273135
50 7.70565009
51 7.70565009
52 8.59970125
53 8.59970125
54 8.62777645
55 9.28662999
56 9.46110126
57 9.78354043
58 9.78354043
59 9.82263846
60 9.82263846
61 10.07225007
62 10.07225007
63 10.46147997
64 13.25919113
65 13.47387698
66 14.02902869
67 14.02902869
68 17.33158589
69 26.83204901
70 30.33951727
Total CPU time for UHF = 2.202 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.135 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 | 0.334270 | 9.095943 |
| 2 | 0.545739 | 14.850328 |
| 3 | 0.545739 | 14.850328 |
| 4 | 0.605757 | 16.483495 |
| 5 | 0.905902 | 24.650850 |
| 6 | 0.910529 | 24.776761 |
| 7 | 0.910529 | 24.776761 |
| 8 | 1.068827 | 29.084267 |
| 9 | 1.170405 | 31.848351 |
| 10 | 1.216105 | 33.091905 |
| 11 | 1.419767 | 38.633821 |
| 12 | 1.419767 | 38.633821 |
| 13 | 1.441839 | 39.234438 |
| 14 | 1.480062 | 40.274540 |
| 15 | 1.703115 | 46.344121 |
| 16 | 1.703115 | 46.344121 |
| 17 | 1.707299 | 46.457964 |
| 18 | 1.723476 | 46.898177 |
| 19 | 1.723476 | 46.898177 |
| 20 | 1.955031 | 53.199094 |
-------------------------------------------------------------
*** 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| -27.807314 -5.278362| 1.704237 -2.302273| 0.671720 0.935528| -26.662545 -7.432201|
| 2| -4.815916 4.573090| -0.278187 -0.243604| 0.970789 0.684561| -5.085977 4.406329|
| 3| 3.420459 5.480888| -0.157387 -0.795737| 0.988370 0.947377| 3.264902 4.727025|
| 4| 9.531181 11.364039| -0.738390 -1.035340| 0.970831 0.952656| 8.814330 10.377715|
| 5| 9.531181 11.364039| -0.738390 -1.035340| 0.970831 0.952656| 8.814330 10.377715|
| 6| 10.155341 14.386485| -0.519631 -2.040818| 0.940857 0.410981| 9.666444 13.547748|
| 7| 18.025548 20.370516| -0.760487 -3.754884| 0.870787 0.055515| 17.363326 20.162065|
| 8| 18.786330 20.370516| 2.667426 -3.754884| 0.068821 0.055515| 18.969904 20.162065|
| 9| 18.786330 20.710528| 2.667426 -1.305562| 0.068821 0.848948| 18.969904 19.602174|
| 10| 24.040882 26.046820| -0.689724 -2.336560| 0.921170 0.292347| 23.405528 25.363733|
| 11| 27.594970 28.442043| 0.569662 -0.968414| 0.311466 0.712615| 27.772400 27.751937|
| 12| 34.393298 37.647756| -1.068749 -1.296466| 0.859602 0.724549| 33.474600 36.708403|
| 13| 41.290885 43.545998| -4.103905 -1.623350| 0.076531 0.143134| 40.976810 43.313643|
| 14| 41.290885 43.545998| -4.103905 -1.623350| 0.076531 0.143134| 40.976810 43.313643|
| 15| 48.779665 49.927263| 3.856388 -15.122750| 0.111800 0.014992| 49.210811 49.700543|
| 16| 48.779665 49.927263| 3.856388 -15.122750| 0.111800 0.014992| 49.210811 49.700543|
| 17| 53.847380 56.156243| -1.307175 -1.352139| 0.808701 0.715920| 52.790265 55.188220|
| 18| 56.881546 58.363731| -1.319087 -1.346447| 0.822661 0.827426| 55.796384 57.249646|
| 19| 56.881546 58.363731| -1.319087 -1.346447| 0.822661 0.827426| 55.796384 57.249646|
| 20| 66.316111 67.202968| -0.951534 -0.955667| 0.906217 0.903300| 65.453815 66.339714|
| 21| 66.316111 67.202968| -0.951534 -0.955667| 0.906217 0.903300| 65.453815 66.339714|
| 22| 67.204393 68.484143| -0.892619 -0.835069| 0.728183 0.661679| 66.554403 67.931595|
| 23| 67.204393 68.484143| -0.892619 -0.835069| 0.728183 0.661679| 66.554403 67.931595|
| 24| 71.265033 72.432781| -1.614761 -1.452587| 0.830542 0.773530| 69.923907 71.309162|
| 25| 72.558825 74.560737| -1.241382 -1.565411| 0.467479 0.554071| 71.978505 73.693388|
| 26| 83.452993 85.746357| -0.803496 -0.768459| 0.327245 0.271459| 83.190053 85.537752|
| 27| 91.887318 92.830895| 4.592709 -6.811678| 0.058909 0.055760| 92.157868 92.451077|
| 28| 91.887318 92.830895| 4.592709 -6.811678| 0.058909 0.055760| 92.157868 92.451077|
| 29| 92.163055 93.264420| 0.987515 -0.977350| 0.070978 0.216559| 92.233146 93.052767|
| 30| 108.092335 109.774442| -1.291761 -1.423282| 0.818577 0.798611| 107.034929 108.637794|
| 31| 108.092335 109.774442| -1.291761 -1.423282| 0.818577 0.798611| 107.034929 108.637794|
| 32| 123.346943 125.087520| 0.525435 2.759420| 0.183774 0.041366| 123.443504 125.201667|
| 33| 137.838733 138.966809| -1.920087 -1.462025| 0.285140 0.449067| 137.291240 138.310261|
| 34| 137.838733 138.966809| -1.920087 -1.462025| 0.285140 0.449067| 137.291240 138.310261|
| 35| 140.367560 141.656271| -1.144684 -1.094607| 0.702590 0.676772| 139.563316 140.915472|
| 36| 149.001021 149.912807| -1.071581 -1.070804| 0.800465 0.799268| 148.143257 149.056947|
| 37| 149.001021 149.912807| -1.071581 -1.070804| 0.800465 0.799268| 148.143257 149.056947|
| 38| 173.108643 174.328796| -1.808061 -1.813812| 0.775389 0.773634| 171.706692 172.925570|
| 39| 173.108643 174.328796| -1.808061 -1.813812| 0.775389 0.773634| 171.706692 172.925570|
| 40| 183.711469 184.434701| -1.673163 -1.635227| 0.817956 0.823569| 182.342895 183.087980|
| 41| 183.711469 184.434701| -1.673163 -1.635227| 0.817956 0.823569| 182.342895 183.087980|
| 42| 191.570330 192.417873| -2.203691 -2.125297| 0.765852 0.809262| 189.882629 190.697950|
| 43| 191.570330 192.417873| -2.203691 -2.125297| 0.765852 0.809262| 189.882629 190.697950|
| 44| 193.635621 194.903534| -2.593356 -2.661917| 0.491292 0.398254| 192.361525 193.843414|
| 45| 194.234618 195.428138| -0.625141 -0.498019| 0.481426 0.168866| 193.933659 195.344039|
| 46| 194.967520 195.815367| -1.961517 -1.856589| 0.696416 0.779571| 193.601488 194.368025|
| 47| 194.967520 195.815367| -1.961517 -1.856589| 0.696416 0.779571| 193.601488 194.368025|
| 48| 202.744092 203.887605| 1.398931 0.448136| 0.180987 0.112241| 202.997281 203.937904|
| 49| 202.744092 203.887605| 1.398931 0.448136| 0.180987 0.112241| 202.997281 203.937904|
| 50| 208.446389 209.681419| -2.529937 -2.582059| 0.747655 0.726611| 206.554869 207.805266|
| 51| 208.446389 209.681419| -2.529937 -2.582059| 0.747655 0.726611| 206.554869 207.805266|
| 52| 232.558749 234.009790| -2.104792 -2.136894| 0.287703 0.411129| 231.953194 233.131252|
| 53| 232.558749 234.009790| -2.104792 -2.136894| 0.287703 0.411129| 231.953194 233.131252|
| 54| 232.889366 234.773756| -3.636004 2.375270| 0.229724 0.041913| 232.054087 234.873311|
| 55| 251.409748 252.702074| -1.727667 -1.900169| 0.416600 0.429674| 250.690002 251.885621|
| 56| 256.199836 257.449678| -2.720331 -2.633176| 0.447023 0.513054| 254.983785 256.098718|
| 57| 265.022859 266.223695| -5.163602 -5.720766| 0.096746 0.076157| 264.523300 265.788020|
| 58| 265.022859 266.223695| -5.163602 -5.720766| 0.096746 0.076157| 264.523300 265.788020|
| 59| 266.057211 267.287607| -0.003815 0.122724| 0.253101 0.203917| 266.056246 267.312632|
| 60| 266.057211 267.287607| -0.003815 0.122724| 0.253101 0.203917| 266.056246 267.312632|
| 61| 273.042815 274.079885| 4.312648 8.147446| 0.058976 0.025144| 273.297157 274.284745|
| 62| 273.042815 274.079885| 4.312648 8.147446| 0.058976 0.025144| 273.297157 274.284745|
| 63| 283.360404 284.671370| -2.049746 -2.432518| 0.453678 0.411584| 282.430480 283.670184|
| 64| 359.499201 360.800968| -2.529496 -2.634535| 0.724076 0.694462| 357.667655 358.971383|
| 65| 365.704015 366.642868| -0.744967 -0.678733| 0.802736 0.787211| 365.106004 366.108562|
| 66| 380.715888 381.749315| -1.403516 -2.022617| 0.355808 0.376897| 380.216505 380.986996|
| 67| 380.715888 381.749315| -1.403516 -2.022617| 0.355808 0.376897| 380.216505 380.986996|
| 68| 470.816751 471.616474| -1.755368 -1.501037| 0.542834 0.551897| 469.863878 470.788056|
| 69| 729.421403 730.137243| -2.258587 -2.231524| 0.804568 0.862042| 727.604217 728.213576|
| 70| 824.895464 825.580316| -2.785311 -2.788589| 0.771800 0.774229| 822.745762 823.421309|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -7.432201 eV
UG0W0 HOMO-LUMO gap : -7.432201 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.711259 au
RPA@UG0W0 correlation energy: -0.030070 au
GM@UG0W0 total energy : -0.737995 au
GM@UG0W0 correlation energy: -0.056805 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.455346 | -12.390592 |
| 2 | 0.025763 | 0.701054 |
| 3 | 0.094159 | 2.562185 |
| 4 | 0.103466 | 2.815452 |
| 5 | 0.252741 | 6.877429 |
| 6 | 0.252741 | 6.877429 |
| 7 | 0.378949 | 10.311718 |
| 8 | 0.575270 | 15.653897 |
| 9 | 0.613679 | 16.699057 |
| 10 | 0.613679 | 16.699057 |
| 11 | 0.812286 | 22.103420 |
| 12 | 0.826175 | 22.481374 |
| 13 | 0.845283 | 23.001321 |
| 14 | 0.907708 | 24.700003 |
| 15 | 0.941723 | 25.625595 |
| 16 | 0.941723 | 25.625595 |
| 17 | 1.096212 | 29.829457 |
| 18 | 1.194838 | 32.513211 |
| 19 | 1.345007 | 36.599496 |
| 20 | 1.366104 | 37.173580 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -12.390592 eV f = 0.0000 <S**2> = 0.0339
-------------------------------------------------------------
2A -> 1B = 0.995875
-------------------------------------------------------------
Excitation n. 2: 0.701054 eV f = 0.0000 <S**2> = 1.9955
-------------------------------------------------------------
1A -> 1B = -0.715940
1A -> 3B = -0.130786
2A -> 2B = 0.642078
2A -> 6B = -0.226356
-------------------------------------------------------------
Excitation n. 3: 2.562185 eV f = 0.0000 <S**2> = 0.0716
-------------------------------------------------------------
1A -> 1B = -0.644222
1A -> 3B = -0.141184
2A -> 2B = -0.745550
-------------------------------------------------------------
Excitation n. 4: 2.815452 eV f = 0.0000 <S**2> = 0.9778
-------------------------------------------------------------
2A -> 3B = -0.993675
-------------------------------------------------------------
Excitation n. 5: 6.877429 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.998885
-------------------------------------------------------------
Excitation n. 6: 6.877429 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = -0.998885
-------------------------------------------------------------
Excitation n. 7: 10.311718 eV f = 0.0000 <S**2> = 0.9393
-------------------------------------------------------------
1A -> 1B = -0.149531
2A -> 2B = 0.174347
2A -> 6B = 0.970703
-------------------------------------------------------------
Excitation n. 8: 15.653897 eV f = 0.0000 <S**2> = 0.9827
-------------------------------------------------------------
1A -> 2B = -0.109691
2A -> 9B = 0.988476
-------------------------------------------------------------
Excitation n. 9: 16.699057 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 7B = 0.992669
-------------------------------------------------------------
Excitation n. 10: 16.699057 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 8B = 0.992669
-------------------------------------------------------------
Excitation n. 11: 22.103420 eV f = 0.0000 <S**2> = 0.6132
-------------------------------------------------------------
1A -> 2B = -0.567488
1A -> 6B = 0.240152
2A -> 10B = 0.776074
-------------------------------------------------------------
Excitation n. 12: 22.481374 eV f = 0.0000 <S**2> = 0.3965
-------------------------------------------------------------
1A -> 2B = 0.718738
1A -> 6B = -0.281675
2A -> 10B = 0.626080
-------------------------------------------------------------
Excitation n. 13: 23.001321 eV f = 0.0000 <S**2> = 1.0008
-------------------------------------------------------------
1A -> 1B = -0.209006
1A -> 3B = 0.960017
1A -> 10B = 0.141056
-------------------------------------------------------------
Excitation n. 14: 24.700003 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 11B = 0.995115
-------------------------------------------------------------
Excitation n. 15: 25.625595 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.988790
-------------------------------------------------------------
Excitation n. 16: 25.625595 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.988790
-------------------------------------------------------------
Excitation n. 17: 29.829457 eV f = 0.0000 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 2B = 0.385200
1A -> 6B = 0.907191
1A -> 12B = 0.153524
-------------------------------------------------------------
Excitation n. 18: 32.513211 eV f = 0.0000 <S**2> = 0.9949
-------------------------------------------------------------
2A -> 12B = 0.987334
-------------------------------------------------------------
Excitation n. 19: 36.599496 eV f = 0.0000 <S**2> = 0.9988
-------------------------------------------------------------
1A -> 9B = 0.985839
-------------------------------------------------------------
Excitation n. 20: 37.173580 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.990977
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 = -0.6811894343
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.504 seconds
Total CPU time for QuAcK = 19.029 seconds
Reference in New Issue Copy Permalink