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sfBSE/output/H2/SF-BSE/h2_sf_bse_17.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.316887 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 2.4566439631
------------------
Nuclear repulsion energy = 0.4070593928
------------------
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 = 1.154 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9172246423 | -0.7106448981 | 1.000000 |
| 2 | -0.9365545626 | -0.6751199420 | 0.019503 |
| 3 | -0.9387565454 | -0.6629065903 | 0.005606 |
| 4 | -0.9390754443 | -0.6586466912 | 0.002658 |
| 5 | -0.9391328805 | -0.6571304158 | 0.001352 |
| 6 | -0.9391449216 | -0.6565795591 | 0.000682 |
| 7 | -0.9391476680 | -0.6563756191 | 0.000341 |
| 8 | -0.9391483209 | -0.6562988366 | 0.000171 |
| 9 | -0.9391484793 | -0.6562695021 | 0.000085 |
| 10 | -0.9391485180 | -0.6562581531 | 0.000042 |
| 11 | -0.9391485276 | -0.6562537155 | 0.000021 |
| 12 | -0.9391485299 | -0.6562519648 | 0.000011 |
| 13 | -0.9391485305 | -0.6562512691 | 0.000005 |
| 14 | -0.9391485307 | -0.6562509910 | 0.000003 |
| 15 | -0.9391485307 | -0.6562508792 | 0.000001 |
| 16 | -0.9391485307 | -0.6562508341 | 0.000001 |
| 17 | -0.9391485307 | -0.6562508159 | 0.000000 |
| 18 | -0.9391485307 | -0.6562508085 | 0.000000 |
| 19 | -0.9391485307 | -0.6562508055 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6746819256 au
One-electron a energy: -1.6746819256 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1299282862 au
Kinetic a energy: 1.1299282862 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.8046102118 au
Potential a energy: -2.8046102118 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3284740020 au
Two-electron aa energy: 0.3284740020 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9847248075 au
Hartree aa energy: 0.9847248075 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6562508055 au
Exchange a energy: -0.6562508055 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3462079235 au
Nuclear repulsion: 0.4070593928 au
UHF energy: -0.9391485307 au
-------------------------------------------------
UHF HOMO a energy: -9.648139 eV
UHF LUMO a energy: 5.685123 eV
UHF HOMOa-LUMOa gap: 15.333261 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.456277 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 0.73532297 -0.75278788 0.09220239 -0.06448657 -0.00000020
2 -0.00184875 -0.00610422 0.17285490 0.18143296 0.00000010
3 -0.05454258 -0.04892055 -1.66706923 -1.81774942 -0.00000081
4 -0.11224086 -0.26446487 1.14313154 2.57727545 0.00000091
5 -0.00000002 0.00000009 0.00000002 0.00000015 -0.44307926
6 -0.00000000 0.00000001 0.00000000 0.00000002 -0.07486560
7 -0.00526372 0.00171755 -0.03620138 0.12221193 0.00000006
8 0.00000006 -0.00000033 -0.00000006 -0.00000054 1.59027627
9 0.00000001 -0.00000005 -0.00000001 -0.00000008 0.26870361
10 0.03316937 0.01036666 0.11956919 -0.45531727 -0.00000022
11 -0.00000009 0.00000024 0.00000003 0.00000031 -0.86545345
12 -0.00000001 0.00000004 0.00000000 0.00000005 -0.14623274
13 -0.00287525 0.01704736 -0.06477203 0.22260603 0.00000014
14 0.00044040 -0.00054908 0.01610152 0.01350436 0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00287246
17 0.00044040 -0.00054908 0.01610152 0.01350436 0.00000001
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048535
19 0.00120382 0.00010084 0.01394212 0.01284350 0.00000001
20 0.00153731 -0.00244453 0.18603897 0.18009695 0.00000008
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.00000000 0.00000000 0.00000000 0.00000000 0.00676287
23 0.00153731 -0.00244453 0.18603897 0.18009695 0.00000008
24 -0.00000000 0.00000000 0.00000000 0.00000000 0.00114270
25 0.00564438 -0.00121480 0.17669115 0.18383523 0.00000009
26 -0.00000003 0.00000014 0.00000003 0.00000022 -0.64273629
27 -0.00000000 0.00000001 0.00000000 0.00000001 -0.04856783
28 -0.00459659 -0.00037101 -0.01898544 0.07926465 0.00000004
29 -0.00000001 0.00000006 0.00000001 0.00000010 -0.28744041
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 0.00000006 0.00000001 0.00000010 -0.29282536
32 -0.00000000 0.00000002 0.00000000 0.00000003 -0.10860098
33 -0.00459659 -0.00037101 -0.01898544 0.07926465 0.00000004
34 -0.00000000 0.00000001 0.00000000 0.00000002 -0.04947771
35 -0.00949488 -0.00121411 -0.05438817 0.18496177 0.00000009
36 0.73532297 0.75278788 0.09220239 0.06448657 0.00000020
37 -0.00184875 0.00610422 0.17285490 -0.18143296 -0.00000010
38 -0.05454258 0.04892055 -1.66706923 1.81774942 0.00000081
39 -0.11224086 0.26446487 1.14313154 -2.57727545 -0.00000091
40 0.00000002 0.00000009 -0.00000002 0.00000015 -0.44307926
41 0.00000000 0.00000001 -0.00000000 0.00000002 -0.07486560
42 0.00526372 0.00171755 0.03620138 0.12221193 0.00000006
43 -0.00000006 -0.00000033 0.00000006 -0.00000054 1.59027627
44 -0.00000001 -0.00000005 0.00000001 -0.00000008 0.26870361
45 -0.03316937 0.01036666 -0.11956919 -0.45531727 -0.00000022
46 0.00000009 0.00000024 -0.00000003 0.00000031 -0.86545345
47 0.00000001 0.00000004 -0.00000000 0.00000005 -0.14623274
48 0.00287525 0.01704736 0.06477203 0.22260603 0.00000014
49 0.00044040 0.00054908 0.01610152 -0.01350436 -0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00287246
52 0.00044040 0.00054908 0.01610152 -0.01350436 -0.00000001
53 0.00000000 0.00000000 0.00000000 -0.00000000 0.00048535
54 0.00120382 -0.00010084 0.01394212 -0.01284350 -0.00000001
55 0.00153731 0.00244453 0.18603897 -0.18009695 -0.00000008
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00676287
58 0.00153731 0.00244453 0.18603897 -0.18009695 -0.00000008
59 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00114270
60 0.00564438 0.00121480 0.17669115 -0.18383523 -0.00000009
61 0.00000003 0.00000014 -0.00000003 0.00000022 -0.64273629
62 0.00000000 0.00000001 -0.00000000 0.00000001 -0.04856783
63 0.00459659 -0.00037101 0.01898544 0.07926465 0.00000004
64 0.00000001 0.00000006 -0.00000001 0.00000010 -0.28744041
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000001 0.00000006 -0.00000001 0.00000010 -0.29282536
67 0.00000000 0.00000002 -0.00000000 0.00000003 -0.10860098
68 0.00459659 -0.00037101 0.01898544 0.07926465 0.00000004
69 0.00000000 0.00000001 -0.00000000 0.00000002 -0.04947771
70 0.00949488 -0.00121411 0.05438817 0.18496177 0.00000009
6 7 8 9 10
1 0.00000000 -0.11292207 -0.00000001 -0.00000001 -0.56700979
2 -0.00000000 -0.04653207 0.00000001 0.00000002 0.10289106
3 0.00000001 0.98703587 -0.00000012 -0.00000020 -1.59367696
4 -0.00000002 -0.39157561 0.00000005 0.00000008 -1.15655647
5 0.07486560 -0.00000008 -0.23103870 -0.54558064 -0.00000004
6 -0.44307926 -0.00000001 -0.54558064 0.23103870 -0.00000001
7 -0.00000000 -0.53115372 0.00000005 0.00000008 -0.68099655
8 -0.26870361 0.00000029 0.83896987 1.98116470 0.00000014
9 1.59027627 0.00000004 1.98116470 -0.83896987 0.00000002
10 0.00000000 1.89497066 -0.00000017 -0.00000028 2.55588870
11 0.14623274 -0.00000020 -0.55150479 -1.30233738 -0.00000004
12 -0.86545345 -0.00000003 -1.30233738 0.55150479 -0.00000001
13 -0.00000000 -1.10461643 0.00000009 0.00000015 -3.11796775
14 -0.00000000 -0.00568943 0.00000000 0.00000000 -0.01635110
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00048535 0.00000000 0.00155667 0.00367597 0.00000000
17 0.00000000 -0.00568943 0.00000000 0.00000000 -0.01635110
18 -0.00287246 0.00000000 0.00367597 -0.00155667 0.00000000
19 0.00000000 -0.01583492 0.00000000 0.00000000 0.02627114
20 -0.00000000 -0.07042299 0.00000001 0.00000002 0.04109488
21 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 -0.00114270 -0.00000001 -0.00575620 -0.01359284 0.00000000
23 -0.00000000 -0.07042299 0.00000001 0.00000002 0.04109488
24 0.00676287 -0.00000000 -0.01359284 0.00575620 0.00000000
25 -0.00000000 -0.08139054 0.00000001 0.00000002 -0.21327984
26 0.10860098 -0.00000012 -0.33446187 -0.78980673 -0.00000006
27 -0.28744041 -0.00000001 -0.35321231 0.14957589 -0.00000000
28 -0.00000000 -0.33816650 0.00000003 0.00000005 -0.43352755
29 0.04856783 -0.00000005 -0.14957589 -0.35321231 -0.00000003
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
31 0.04947771 -0.00000005 -0.14894934 -0.35173274 -0.00000003
32 -0.64273629 -0.00000002 -0.78980673 0.33446187 -0.00000001
33 -0.00000000 -0.33816650 0.00000003 0.00000005 -0.43352755
34 -0.29282536 -0.00000001 -0.35173274 0.14894934 -0.00000000
35 -0.00000000 -0.76748003 0.00000007 0.00000011 -1.01142561
36 -0.00000000 -0.11292207 -0.00000001 -0.00000001 0.56700979
37 0.00000000 -0.04653207 0.00000001 0.00000002 -0.10289106
38 -0.00000001 0.98703587 -0.00000012 -0.00000020 1.59367696
39 0.00000002 -0.39157561 0.00000005 0.00000008 1.15655647
40 0.07486560 0.00000008 0.23103870 0.54558064 -0.00000004
41 -0.44307926 0.00000001 0.54558064 -0.23103870 -0.00000001
42 -0.00000000 0.53115372 -0.00000005 -0.00000008 -0.68099655
43 -0.26870361 -0.00000029 -0.83896987 -1.98116470 0.00000014
44 1.59027627 -0.00000004 -1.98116470 0.83896987 0.00000002
45 0.00000000 -1.89497066 0.00000017 0.00000028 2.55588870
46 0.14623274 0.00000020 0.55150479 1.30233738 -0.00000004
47 -0.86545345 0.00000003 1.30233738 -0.55150479 -0.00000001
48 -0.00000000 1.10461643 -0.00000009 -0.00000015 -3.11796775
49 0.00000000 -0.00568943 0.00000000 0.00000000 0.01635110
50 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
51 -0.00048535 0.00000000 0.00155667 0.00367597 -0.00000000
52 0.00000000 -0.00568943 0.00000000 0.00000000 0.01635110
53 0.00287246 0.00000000 0.00367597 -0.00155667 0.00000000
54 0.00000000 -0.01583492 0.00000000 0.00000000 -0.02627114
55 0.00000000 -0.07042299 0.00000001 0.00000002 -0.04109488
56 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
57 0.00114270 -0.00000001 -0.00575620 -0.01359284 -0.00000000
58 0.00000000 -0.07042299 0.00000001 0.00000002 -0.04109488
59 -0.00676287 -0.00000000 -0.01359284 0.00575620 -0.00000000
60 0.00000000 -0.08139054 0.00000001 0.00000002 0.21327984
61 0.10860098 0.00000012 0.33446187 0.78980673 -0.00000006
62 -0.28744041 0.00000001 0.35321231 -0.14957589 -0.00000000
63 -0.00000000 0.33816650 -0.00000003 -0.00000005 -0.43352755
64 0.04856783 0.00000005 0.14957589 0.35321231 -0.00000003
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
66 0.04947771 0.00000005 0.14894934 0.35173274 -0.00000003
67 -0.64273629 0.00000002 0.78980673 -0.33446187 -0.00000001
68 -0.00000000 0.33816650 -0.00000003 -0.00000005 -0.43352755
69 -0.29282536 0.00000001 0.35173274 -0.14894934 -0.00000000
70 -0.00000000 0.76748003 -0.00000007 -0.00000011 -1.01142561
11 12 13 14 15
1 1.94148596 1.84215304 -0.00000000 0.00000004 -0.50152763
2 0.97813760 1.30082825 -0.00000000 0.00000000 -0.15155795
3 -4.50719631 -7.05234688 0.00000000 -0.00000003 1.06053142
4 0.35812931 0.81128612 -0.00000000 0.00000002 -0.07558657
5 0.00000002 0.00000002 -0.05066900 -1.39525105 0.00000003
6 0.00000000 0.00000000 1.39525105 -0.05066900 0.00000000
7 -0.21185799 -0.08263643 -0.00000000 0.00000002 -1.43180729
8 -0.00000006 -0.00000007 0.19237238 5.29727777 -0.00000012
9 -0.00000001 -0.00000001 -5.29727777 0.19237238 -0.00000002
10 0.82051517 0.33541301 0.00000001 -0.00000008 5.44645381
11 0.00000002 0.00000003 -0.03616884 -0.99596633 0.00000002
12 0.00000000 0.00000000 0.99596633 -0.03616884 0.00000000
13 -0.19289815 -1.64741762 -0.00000000 0.00000004 -1.23632367
14 0.04293382 0.02623101 0.00000000 0.00000000 -0.00327168
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00000000 -0.00000000 -0.00110941 -0.03054944 0.00000000
17 0.04293382 0.02623101 -0.00000000 0.00000000 -0.00327168
18 0.00000000 0.00000000 0.03054944 -0.00110941 0.00000000
19 0.03731315 0.05593887 0.00000000 0.00000000 -0.03205783
20 0.68855461 0.82336140 -0.00000000 0.00000002 -0.11733422
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.00000000 0.00000000 0.00827996 0.22800182 0.00000001
23 0.68855461 0.82336140 -0.00000000 0.00000002 -0.11733422
24 -0.00000000 0.00000000 -0.22800182 0.00827996 0.00000000
25 0.69381897 0.60512973 -0.00000000 0.00000001 -0.09957584
26 0.00000003 0.00000003 -0.07474844 -2.05831638 0.00000005
27 0.00000000 0.00000000 0.92050707 -0.03342852 0.00000000
28 -0.12635476 -0.04819186 -0.00000000 0.00000001 -0.92926825
29 0.00000001 0.00000001 -0.03342852 -0.92050707 0.00000002
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
31 0.00000001 0.00000002 -0.03413524 -0.93996777 0.00000002
32 0.00000000 0.00000000 2.05831638 -0.07474844 0.00000001
33 -0.12635476 -0.04819186 -0.00000000 0.00000001 -0.92926825
34 0.00000000 0.00000000 0.93996777 -0.03413524 0.00000000
35 -0.32364989 -0.11406418 -0.00000000 0.00000003 -2.11750212
36 1.94148596 -1.84215304 0.00000000 -0.00000004 -0.50152763
37 0.97813760 -1.30082825 0.00000000 -0.00000000 -0.15155795
38 -4.50719631 7.05234688 -0.00000000 0.00000003 1.06053142
39 0.35812931 -0.81128612 0.00000000 -0.00000002 -0.07558657
40 -0.00000002 0.00000002 -0.05066900 -1.39525105 -0.00000003
41 -0.00000000 0.00000000 1.39525105 -0.05066900 -0.00000000
42 0.21185799 -0.08263643 -0.00000000 0.00000002 1.43180729
43 0.00000006 -0.00000007 0.19237238 5.29727777 0.00000012
44 0.00000001 -0.00000001 -5.29727777 0.19237238 0.00000002
45 -0.82051517 0.33541301 0.00000001 -0.00000008 -5.44645381
46 -0.00000002 0.00000003 -0.03616884 -0.99596633 -0.00000002
47 -0.00000000 0.00000000 0.99596633 -0.03616884 -0.00000000
48 0.19289815 -1.64741762 -0.00000000 0.00000004 1.23632367
49 0.04293382 -0.02623101 0.00000000 -0.00000000 -0.00327168
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
51 0.00000000 0.00000000 0.00110941 0.03054944 0.00000000
52 0.04293382 -0.02623101 0.00000000 -0.00000000 -0.00327168
53 0.00000000 0.00000000 -0.03054944 0.00110941 0.00000000
54 0.03731315 -0.05593887 0.00000000 -0.00000000 -0.03205783
55 0.68855461 -0.82336140 0.00000000 -0.00000002 -0.11733422
56 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
57 -0.00000000 0.00000000 -0.00827996 -0.22800182 0.00000001
58 0.68855461 -0.82336140 0.00000000 -0.00000002 -0.11733422
59 -0.00000000 0.00000000 0.22800182 -0.00827996 0.00000000
60 0.69381897 -0.60512973 0.00000000 -0.00000001 -0.09957584
61 -0.00000003 0.00000003 -0.07474844 -2.05831638 -0.00000005
62 -0.00000000 0.00000000 0.92050707 -0.03342852 -0.00000000
63 0.12635476 -0.04819186 -0.00000000 0.00000001 0.92926825
64 -0.00000001 0.00000001 -0.03342852 -0.92050707 -0.00000002
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
66 -0.00000001 0.00000002 -0.03413524 -0.93996777 -0.00000002
67 -0.00000000 0.00000000 2.05831638 -0.07474844 -0.00000001
68 0.12635476 -0.04819186 -0.00000000 0.00000001 0.92926825
69 -0.00000000 0.00000000 0.93996777 -0.03413524 -0.00000000
70 0.32364989 -0.11406418 -0.00000000 0.00000003 2.11750212
16 17 18 19 20
1 0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000000
2 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
3 0.00000000 0.00000000 0.00000001 0.00000004 -0.00000000
4 0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000000
5 -0.00000009 -0.00000001 0.35355670 1.62700944 0.04504165
6 0.00000001 -0.00000009 1.62700944 -0.35355670 -0.71084167
7 0.00000000 0.00000000 0.00000001 0.00000003 0.00000001
8 0.00000032 0.00000005 -1.35011722 -6.21301605 -0.17015904
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.55870813 0.47258629 0.01999971 -0.19073999 -0.00000001
2 -0.01190346 0.05551070 0.25272949 0.28263712 0.00000000
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41 -0.28712592 -0.08481528 -0.00000000 0.00000001 -0.00000000
42 0.00000002 -0.00000004 -0.35715714 0.43753657 4.03523290
43 0.30882066 -1.04545333 0.00000011 -0.00000011 0.00000012
44 1.04545333 0.30882066 0.00000002 -0.00000002 0.00000002
45 -0.00000007 0.00000015 0.42233140 -1.57546441 -16.08006544
46 0.06899653 -0.23357457 -0.00000001 0.00000000 -0.00000001
47 0.23357457 0.06899653 -0.00000000 0.00000000 -0.00000000
48 0.00000000 -0.00000001 1.56679318 -0.12190037 -0.52954483
49 0.00000000 0.00000000 -0.34953226 0.57765694 0.20162557
50 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
51 0.24444697 -0.82752849 -0.00000000 -0.00000000 0.00000001
52 0.00000000 -0.00000000 -0.34953226 0.57765694 0.20162557
53 0.82752849 0.24444697 -0.00000000 -0.00000000 0.00000000
54 -0.00000000 0.00000001 1.00553701 -0.68794159 -0.20331841
55 -0.00000000 0.00000001 0.52564026 -0.70995351 -0.37237157
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.26602932 0.90059143 0.00000000 0.00000002 -0.00000000
58 -0.00000001 0.00000001 0.52564026 -0.70995351 -0.37237157
59 -0.90059143 -0.26602932 0.00000000 0.00000000 -0.00000000
60 0.00000000 -0.00000000 -1.41781425 0.27287002 3.23815804
61 -0.22242735 0.75298527 -0.00000006 0.00000006 -0.00000007
62 -0.33674525 -0.09947253 -0.00000000 0.00000000 -0.00000000
63 0.00000002 -0.00000005 0.00941220 0.65031594 3.64746796
64 -0.09947253 0.33674525 -0.00000003 0.00000003 -0.00000003
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.08846018 -0.29946503 -0.00000002 0.00000000 -0.00000003
67 -0.75298527 -0.22242735 -0.00000001 0.00000001 -0.00000001
68 0.00000002 -0.00000004 0.00941220 0.65031594 3.64746796
69 0.29946503 0.08846018 -0.00000000 0.00000000 -0.00000000
70 0.00000003 -0.00000007 0.37108933 0.65764427 5.68555052
61 62 63 64 65
1 0.00000009 0.00000083 2.16349113 -9.09794839 -0.00000053
2 -0.00000001 -0.00000013 -0.52574793 1.36318348 0.00000014
3 -0.00000006 -0.00000059 -1.24603040 6.21380565 0.00000034
4 -0.00000002 -0.00000021 -0.62532985 2.28979864 0.00000014
5 -0.23266093 -0.87946116 0.00000006 -0.00000009 0.69668657
6 0.87946116 -0.23266093 0.00000001 -0.00000001 0.82071021
7 -0.00000003 -0.00000028 -1.20492765 1.90622909 0.00000006
8 1.58458884 5.98976519 -0.00000034 0.00000059 -4.40479381
9 -5.98976519 1.58458884 -0.00000005 0.00000009 -5.18893200
10 0.00000011 0.00000105 6.87057330 -7.00342730 -0.00000025
11 -0.10866692 -0.41076230 0.00000003 -0.00000004 0.38277509
12 0.41076230 -0.10866692 0.00000001 -0.00000001 0.45091644
13 -0.00000000 -0.00000001 -0.50649008 -0.04071742 0.00000001
14 -0.00000001 -0.00000004 -0.15104184 0.49462915 0.00000001
15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000001
16 -0.00404114 -0.01527556 -0.00000001 -0.00000000 -0.01510956
17 -0.00000000 -0.00000003 -0.15104184 0.49462915 0.00000001
18 0.01527556 -0.00404114 -0.00000000 -0.00000000 -0.01779935
19 -0.00000000 -0.00000003 -0.12500427 0.46791641 0.00000004
20 0.00000001 0.00000007 0.10936757 -0.63016087 -0.00000003
21 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.00227776 -0.00860995 0.00000001 -0.00000000 0.01024379
23 0.00000001 0.00000006 0.10936757 -0.63016087 -0.00000003
24 0.00860995 -0.00227776 0.00000000 0.00000000 0.01206739
25 0.00000003 0.00000028 0.17116933 -2.26770704 -0.00000005
26 -0.90112594 -3.40626707 0.00000019 -0.00000033 2.41912488
27 1.52332895 -0.40299577 0.00000001 -0.00000002 1.27445845
28 -0.00000003 -0.00000023 -1.83408365 1.48343985 0.00000008
29 -0.40299577 -1.52332895 0.00000008 -0.00000015 1.08186554
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.39319461 -1.48628045 0.00000008 -0.00000015 1.11443970
32 3.40626707 -0.90112594 0.00000003 -0.00000005 2.84977573
33 -0.00000003 -0.00000023 -1.83408365 1.48343985 0.00000007
34 1.48628045 -0.39319461 0.00000001 -0.00000002 1.31283144
35 -0.00000004 -0.00000036 -3.64909668 2.26537368 0.00000012
36 -0.00000009 -0.00000083 2.16349113 9.09794839 -0.00000053
37 0.00000001 0.00000013 -0.52574793 -1.36318348 0.00000014
38 0.00000006 0.00000059 -1.24603040 -6.21380565 0.00000034
39 0.00000002 0.00000021 -0.62532985 -2.28979864 0.00000014
40 -0.23266093 -0.87946116 -0.00000006 -0.00000009 -0.69668657
41 0.87946116 -0.23266093 -0.00000001 -0.00000001 -0.82071021
42 -0.00000003 -0.00000028 1.20492765 1.90622909 -0.00000006
43 1.58458884 5.98976519 0.00000034 0.00000059 4.40479381
44 -5.98976519 1.58458884 0.00000005 0.00000009 5.18893200
45 0.00000011 0.00000105 -6.87057330 -7.00342730 0.00000025
46 -0.10866692 -0.41076230 -0.00000003 -0.00000004 -0.38277509
47 0.41076230 -0.10866692 -0.00000001 -0.00000001 -0.45091644
48 -0.00000000 -0.00000001 0.50649008 -0.04071742 -0.00000001
49 0.00000001 0.00000004 -0.15104184 -0.49462915 0.00000001
50 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000001
51 0.00404114 0.01527556 -0.00000001 0.00000000 -0.01510956
52 0.00000000 0.00000003 -0.15104184 -0.49462915 0.00000001
53 -0.01527556 0.00404114 -0.00000000 0.00000000 -0.01779935
54 0.00000000 0.00000003 -0.12500427 -0.46791641 0.00000004
55 -0.00000001 -0.00000007 0.10936757 0.63016087 -0.00000003
56 0.00000001 -0.00000000 0.00000000 0.00000000 -0.00000000
57 0.00227776 0.00860995 0.00000001 0.00000000 0.01024379
58 -0.00000001 -0.00000006 0.10936757 0.63016087 -0.00000003
59 -0.00860995 0.00227776 0.00000000 0.00000000 0.01206739
60 -0.00000003 -0.00000028 0.17116933 2.26770704 -0.00000005
61 -0.90112594 -3.40626707 -0.00000019 -0.00000033 -2.41912488
62 1.52332895 -0.40299577 -0.00000001 -0.00000002 -1.27445845
63 -0.00000003 -0.00000023 1.83408365 1.48343985 -0.00000008
64 -0.40299577 -1.52332895 -0.00000008 -0.00000015 -1.08186554
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 -0.39319461 -1.48628045 -0.00000008 -0.00000015 -1.11443970
67 3.40626707 -0.90112594 -0.00000003 -0.00000005 -2.84977573
68 -0.00000003 -0.00000023 1.83408365 1.48343985 -0.00000007
69 1.48628045 -0.39319461 -0.00000001 -0.00000002 -1.31283144
70 -0.00000004 -0.00000036 3.64909668 2.26537368 -0.00000012
66 67 68 69 70
1 -0.00000046 9.10161246 0.64848063 -54.51570042 -57.45338059
2 0.00000013 -2.25021399 -0.24738875 26.55092624 27.43565344
3 0.00000029 -5.74111565 0.13913307 31.89445413 34.83808430
4 0.00000012 -2.46739169 0.08526732 15.45005994 15.91625048
5 0.82071021 0.00000007 0.00000000 -0.00000000 -0.00000000
6 -0.69668657 0.00000001 0.00000000 -0.00000000 -0.00000000
7 0.00000005 -0.14076207 -0.93610487 0.10999576 0.63610398
8 -5.18893200 -0.00000040 -0.00000001 0.00000001 0.00000001
9 4.40479381 -0.00000006 -0.00000000 0.00000000 0.00000000
10 -0.00000022 -0.41981002 0.83080797 -0.19224124 -2.68814796
11 0.45091644 0.00000004 0.00000000 -0.00000000 -0.00000000
12 -0.38277509 0.00000001 0.00000000 -0.00000000 0.00000000
13 0.00000001 0.17874042 1.19403078 -0.05414855 0.60895631
14 0.00000001 -0.17683760 0.09034137 -3.52401985 -3.68159888
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01779935 -0.00000000 0.00000001 0.00000000 0.00000000
17 0.00000000 -0.17683760 0.09034137 -3.52401985 -3.68159888
18 0.01510956 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000003 -0.81494306 0.30283345 -3.51730962 -3.59626555
20 -0.00000003 0.37628988 0.04369842 -3.26808330 -3.57044821
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01206739 0.00000000 -0.00000000 0.00000000 0.00000000
23 -0.00000002 0.37628988 0.04369842 -3.26808330 -3.57044821
24 -0.01024379 0.00000000 -0.00000000 0.00000000 0.00000000
25 -0.00000005 0.87118551 2.16285963 -3.30698825 -3.65323124
26 2.84977573 0.00000022 0.00000000 -0.00000001 -0.00000001
27 -1.08186554 0.00000001 0.00000000 -0.00000000 -0.00000000
28 0.00000007 -0.06833994 -0.15185357 0.15119781 0.46170025
29 1.27445845 0.00000010 0.00000000 -0.00000000 -0.00000000
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.31283144 0.00000010 -0.00000000 -0.00000000 -0.00000000
32 -2.41912488 0.00000003 0.00000000 -0.00000000 -0.00000000
33 0.00000007 -0.06833994 -0.15185357 0.15119781 0.46170025
34 -1.11443970 0.00000002 -0.00000000 -0.00000000 -0.00000000
35 0.00000011 0.43034512 1.63302899 0.02661512 1.35118857
36 -0.00000046 9.10161246 -0.64848063 -54.51570042 57.45338059
37 0.00000013 -2.25021399 0.24738875 26.55092624 -27.43565344
38 0.00000029 -5.74111565 -0.13913307 31.89445413 -34.83808430
39 0.00000012 -2.46739169 -0.08526732 15.45005994 -15.91625048
40 -0.82071021 -0.00000007 0.00000000 0.00000000 -0.00000000
41 0.69668657 -0.00000001 0.00000000 0.00000000 -0.00000000
42 -0.00000005 0.14076207 -0.93610487 -0.10999576 0.63610398
43 5.18893200 0.00000040 -0.00000001 -0.00000001 0.00000001
44 -4.40479381 0.00000006 -0.00000000 -0.00000000 0.00000000
45 0.00000022 0.41981002 0.83080797 0.19224124 -2.68814796
46 -0.45091644 -0.00000004 0.00000000 0.00000000 -0.00000000
47 0.38277509 -0.00000001 0.00000000 0.00000000 0.00000000
48 -0.00000001 -0.17874042 1.19403078 0.05414855 0.60895631
49 0.00000001 -0.17683760 -0.09034137 -3.52401985 3.68159888
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.01779935 -0.00000000 -0.00000001 0.00000000 0.00000000
52 0.00000000 -0.17683760 -0.09034137 -3.52401985 3.68159888
53 0.01510956 0.00000000 -0.00000000 0.00000000 0.00000000
54 0.00000003 -0.81494306 -0.30283345 -3.51730962 3.59626555
55 -0.00000003 0.37628988 -0.04369842 -3.26808330 3.57044821
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01206739 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00000002 0.37628988 -0.04369842 -3.26808330 3.57044821
59 -0.01024379 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00000005 0.87118551 -2.16285963 -3.30698825 3.65323124
61 -2.84977573 -0.00000022 0.00000000 0.00000001 -0.00000001
62 1.08186554 -0.00000001 0.00000000 0.00000000 -0.00000000
63 -0.00000007 0.06833994 -0.15185357 -0.15119781 0.46170025
64 -1.27445845 -0.00000010 0.00000000 0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.31283144 -0.00000010 -0.00000000 0.00000000 -0.00000000
67 2.41912488 -0.00000003 0.00000000 0.00000000 -0.00000000
68 -0.00000007 0.06833994 -0.15185357 -0.15119781 0.46170025
69 1.11443970 -0.00000002 -0.00000000 0.00000000 -0.00000000
70 -0.00000011 -0.43034512 1.63302899 -0.02661512 1.35118857
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.66317135
2 -0.35456257
3 0.20892440
4 0.27692429
5 0.38896947
6 0.38896947
7 0.58117482
8 0.63590687
9 0.63590687
10 0.95230232
11 1.08954652
12 1.17882372
13 1.66520914
14 1.66520914
15 1.69061670
16 1.88864326
17 1.88864326
18 1.95241796
19 1.95241796
20 2.03680535
21 2.03680535
22 2.25491483
23 2.25491483
24 2.34654076
25 2.74858810
26 2.87088129
27 2.87088129
28 3.04250043
29 3.08477569
30 3.97694495
31 4.37671248
32 4.38828662
33 4.38828662
34 4.51449721
35 4.51449721
36 5.02006978
37 5.64086206
38 5.64086206
39 5.67706716
40 5.67706716
41 5.94917986
42 5.94917986
43 6.12242289
44 6.12242289
45 6.41413781
46 6.61948580
47 6.61948580
48 7.83013448
49 7.83013448
50 8.05805677
51 8.05805677
52 8.21654596
53 8.21654596
54 8.29335509
55 8.29335509
56 8.56217794
57 8.56217794
58 8.64078983
59 9.07690247
60 9.26609256
61 9.63721116
62 9.63721116
63 9.65436690
64 9.71898863
65 9.77185145
66 9.77185145
67 10.01251795
68 10.95221904
69 22.63733132
70 24.23655792
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.01676787
2 0.14189789
3 0.28830638
4 0.43555618
5 0.46301224
6 0.46301224
7 0.67725945
8 0.70047115
9 0.70047115
10 1.01201591
11 1.17427490
12 1.26830936
13 1.73319279
14 1.73319279
15 1.78998968
16 1.93599217
17 1.93599217
18 2.02667058
19 2.02667058
20 2.09705501
21 2.09705501
22 2.30035895
23 2.30035895
24 2.42034641
25 2.79671473
26 2.91255939
27 2.91255939
28 3.12912166
29 3.15451549
30 4.02789208
31 4.42250815
32 4.44003511
33 4.44003511
34 4.56415727
35 4.56415727
36 5.06282975
37 5.67733323
38 5.67733323
39 5.71540014
40 5.71540014
41 5.98259605
42 5.98259605
43 6.15529425
44 6.15529425
45 6.46046828
46 6.65214581
47 6.65214581
48 7.86502864
49 7.86502864
50 8.10524917
51 8.10524917
52 8.26260636
53 8.26260636
54 8.33996883
55 8.33996883
56 8.60312515
57 8.60312515
58 8.68727486
59 9.12332739
60 9.29898718
61 9.68375231
62 9.68375231
63 9.70209987
64 9.77964277
65 9.81739648
66 9.81739648
67 10.07022374
68 10.99222910
69 22.65086951
70 24.25111558
Total CPU time for UHF = 1.491 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.934 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 | 0.576405 | 15.684789 |
| 2 | 0.663839 | 18.063986 |
| 3 | 0.765141 | 20.820535 |
| 4 | 0.765141 | 20.820535 |
| 5 | 0.899115 | 24.466179 |
| 6 | 0.958154 | 26.072689 |
| 7 | 0.996445 | 27.114644 |
| 8 | 1.013792 | 27.586677 |
| 9 | 1.013792 | 27.586677 |
| 10 | 1.117092 | 30.397614 |
| 11 | 1.117092 | 30.397614 |
| 12 | 1.270749 | 34.578834 |
| 13 | 1.321176 | 35.951024 |
| 14 | 1.321176 | 35.951024 |
| 15 | 1.352899 | 36.814259 |
| 16 | 1.467124 | 39.922483 |
| 17 | 1.564731 | 42.578496 |
| 18 | 1.637563 | 44.560361 |
| 19 | 1.801911 | 49.032509 |
| 20 | 1.873953 | 50.992867 |
-------------------------------------------------------------
*** 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| -18.045812 -0.456277| 0.456576 -1.261765| 0.943472 0.970306| -17.615046 -1.680575|
| 2| -9.648139 3.861238| -0.040943 -0.582228| 0.964914 0.985561| -9.687646 3.287417|
| 3| 5.685123 7.845216| -0.169965 -0.891090| 0.993765 0.970039| 5.516218 6.980824|
| 4| 7.535494 11.852087| -0.165421 -1.434610| 0.992831 0.947074| 7.371259 10.493406|
| 5| 10.584398 12.599205| -0.458593 -0.776437| 0.984785 0.973653| 10.132783 11.843225|
| 6| 10.584398 12.599205| -0.458593 -0.776437| 0.984785 0.973653| 10.132783 11.843225|
| 7| 15.814572 18.429168| -0.485871 -0.897736| 0.984349 0.912263| 15.336306 17.610197|
| 8| 17.303907 19.060791| -0.403214 -0.930957| 0.985311 0.804671| 16.906616 18.311677|
| 9| 17.303907 19.060791| -0.403214 -0.930957| 0.985311 0.804671| 16.906616 18.311677|
| 10| 25.913466 27.538356| -0.267177 -0.783483| 0.500133 0.842780| 25.779842 26.878052|
| 11| 29.648071 31.953648| -1.456432 -2.904263| 0.488099 0.187973| 28.937189 31.407726|
| 12| 32.077427 34.512456| 0.706133 -2.063540| 0.127673 0.256121| 32.167581 33.983940|
| 13| 45.312649 47.162578| -0.798113 -1.622602| 0.335470 0.569237| 45.044906 46.238933|
| 14| 45.312649 47.162578| -0.798113 -1.622602| 0.335470 0.569237| 45.044906 46.238933|
| 15| 46.004024 48.708100| -0.929900 -1.054189| 0.874695 0.548198| 45.190645 48.130195|
| 16| 51.392601 52.681030| -0.820014 -0.833874| 0.820911 0.857573| 50.719442 51.965923|
| 17| 51.392601 52.681030| -0.820014 -0.833874| 0.820911 0.857573| 50.719442 51.965923|
| 18| 53.127999 55.148515| -1.261539 -0.512436| 0.766946 0.189746| 52.160466 55.051283|
| 19| 53.127999 55.148515| -1.261539 -0.512436| 0.766946 0.189746| 52.160466 55.051283|
| 20| 55.424297 57.063773| -0.651014 -0.763945| 0.906958 0.895240| 54.833854 56.379859|
| 21| 55.424297 57.063773| -0.651014 -0.763945| 0.906958 0.895240| 54.833854 56.379859|
| 22| 61.359358 62.595955| -0.868031 -0.801429| 0.931070 0.853896| 60.551161 61.911618|
| 23| 61.359358 62.595955| -0.868031 -0.801429| 0.931070 0.853896| 60.551161 61.911618|
| 24| 63.852626 65.860980| -1.394336 -1.675466| 0.752421 0.777855| 62.803499 64.557710|
| 25| 74.792892 76.102484| -1.647301 -0.352389| 0.445529 0.133963| 74.058971 76.055277|
| 26| 78.120659 79.254778| -1.759575 -2.110758| 0.536053 0.470714| 77.177433 78.261215|
| 27| 78.120659 79.254778| -1.759575 -2.110758| 0.536053 0.470714| 77.177433 78.261215|
| 28| 82.790654 85.147738| -3.946886 -4.263026| 0.052894 0.072255| 82.581888 84.839712|
| 29| 83.941022 85.838739| 7.807445 9.954354| 0.051558 0.031092| 84.343556 86.148238|
| 30| 108.218184 109.604526| -5.782527 -6.953372| 0.059078 0.034490| 107.876565 109.364706|
| 31| 119.096413 120.342577| -2.154810 -1.717329| 0.260205 0.219939| 118.535720 119.964869|
| 32| 119.411361 120.819509| -0.921772 -0.917821| 0.479494 0.705129| 118.969377 120.172328|
| 33| 119.411361 120.819509| -0.921772 -0.917821| 0.479494 0.705129| 118.969377 120.172328|
| 34| 122.845726 124.197045| -0.817443 -0.900307| 0.905956 0.888350| 122.105159 123.397258|
| 35| 122.845726 124.197045| -0.817443 -0.900307| 0.905956 0.888350| 122.105159 123.397258|
| 36| 136.603057 137.766615| -1.071084 -0.964678| 0.839522 0.753581| 135.703858 137.039651|
| 37| 153.495675 154.488106| -0.180590 -0.233172| 0.804014 0.783816| 153.350478 154.305343|
| 38| 153.495675 154.488106| -0.180590 -0.233172| 0.804014 0.783816| 153.350478 154.305343|
| 39| 154.480866 155.523959| -0.717886 -0.579153| 0.757432 0.540137| 153.937116 155.211137|
| 40| 154.480866 155.523959| -0.717886 -0.579153| 0.757432 0.540137| 153.937116 155.211137|
| 41| 161.885430 162.794731| -0.800889 -0.836388| 0.949608 0.946626| 161.124899 162.002984|
| 42| 161.885430 162.794731| -0.800889 -0.836388| 0.949608 0.946626| 161.124899 162.002984|
| 43| 166.599613 167.494088| -0.962363 -1.023529| 0.947624 0.939287| 165.687654 166.532700|
| 44| 166.599613 167.494088| -0.962363 -1.023529| 0.947624 0.939287| 165.687654 166.532700|
| 45| 174.537580 175.798296| -1.373349 -1.448812| 0.597400 0.455947| 173.717142 175.137715|
| 46| 180.125383 181.014108| -7.800332 -8.345236| 0.045824 0.052813| 179.767943 180.573367|
| 47| 180.125383 181.014108| -7.800332 -8.345236| 0.045824 0.052813| 179.767943 180.573367|
| 48| 213.068812 214.018330| 0.252687 0.365831| 0.542282 0.511046| 213.205839 214.205287|
| 49| 213.068812 214.018330| 0.252687 0.365831| 0.542282 0.511046| 213.205839 214.205287|
| 50| 219.270893 220.555064| -1.938796 -2.960981| 0.176477 0.162501| 218.928740 220.073900|
| 51| 219.270893 220.555064| -1.938796 -2.960981| 0.176477 0.162501| 218.928740 220.073900|
| 52| 223.583604 224.836971| -2.166250 -2.308147| 0.827169 0.813326| 221.791749 222.959695|
| 53| 223.583604 224.836971| -2.166250 -2.308147| 0.827169 0.813326| 221.791749 222.959695|
| 54| 225.673687 226.942111| -1.940581 -2.032183| 0.718557 0.736592| 224.279268 225.445221|
| 55| 225.673687 226.942111| -1.940581 -2.032183| 0.718557 0.736592| 224.279268 225.445221|
| 56| 232.988729 234.102959| -1.881567 -2.045085| 0.839705 0.780821| 231.408767 232.506115|
| 57| 232.988729 234.102959| -1.881567 -2.045085| 0.839705 0.780821| 231.408767 232.506115|
| 58| 235.127868 236.392790| -1.479381 -1.530763| 0.852586 0.848586| 233.866567 235.093805|
| 59| 246.995097 248.258383| -2.413365 -2.477425| 0.844987 0.827008| 244.955834 246.209533|
| 60| 252.143222 253.038330| 1.164816 1.274496| 0.076104 0.072370| 252.231868 253.130566|
| 61| 262.241873 263.508322| -1.812946 -1.895509| 0.644388 0.629924| 261.073632 262.314296|
| 62| 262.241873 263.508322| -1.812946 -1.895509| 0.644388 0.629924| 261.073632 262.314296|
| 63| 262.708705 264.007585| -1.335318 -1.468419| 0.411017 0.422038| 262.159866 263.387856|
| 64| 264.467151 266.117634| -2.391916 -2.598491| 0.692883 0.708662| 262.809834 264.276184|
| 65| 265.905622 267.144965| -1.919437 -2.018551| 0.741188 0.716288| 264.482957 265.699101|
| 66| 265.905622 267.144965| -1.919437 -2.018551| 0.741188 0.716288| 264.482957 265.699101|
| 67| 272.454491 274.024746| -3.160663 -3.787646| 0.731495 0.407538| 270.142481 272.481136|
| 68| 298.025060 299.113789| -3.619609 -7.920622| 0.026992 0.051544| 297.927359 298.705529|
| 69| 615.993161 616.361554| -0.928705 -0.916285| 0.957699 0.926159| 615.103741 615.512929|
| 70| 659.510333 659.906468| -1.667257 -1.689126| 0.478406 0.470252| 658.712707 659.112153|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -1.680575 eV
UG0W0 HOMO-LUMO gap : -1.680575 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.969843 au
RPA@UG0W0 correlation energy: -0.030694 au
GM@UG0W0 total energy : -0.997531 au
GM@UG0W0 correlation energy: -0.058383 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.129168 | -3.514845 |
| 2 | 0.025734 | 0.700268 |
| 3 | 0.229369 | 6.241441 |
| 4 | 0.312655 | 8.507770 |
| 5 | 0.413746 | 11.258615 |
| 6 | 0.428887 | 11.670610 |
| 7 | 0.435723 | 11.856633 |
| 8 | 0.435723 | 11.856633 |
| 9 | 0.608114 | 16.547629 |
| 10 | 0.626648 | 17.051960 |
| 11 | 0.626648 | 17.051960 |
| 12 | 0.655762 | 17.844201 |
| 13 | 0.709461 | 19.305404 |
| 14 | 0.767575 | 20.886780 |
| 15 | 0.767575 | 20.886780 |
| 16 | 0.900739 | 24.510354 |
| 17 | 0.981629 | 26.711473 |
| 18 | 0.981629 | 26.711473 |
| 19 | 1.046149 | 28.467175 |
| 20 | 1.137844 | 30.962312 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -3.514845 eV f = 0.0000 <S**2> = 0.0191
-------------------------------------------------------------
1A -> 2B = -0.148818
1A -> 4B = 0.145437
2A -> 1B = 0.947146
2A -> 3B = -0.234019
-------------------------------------------------------------
Excitation n. 2: 0.700268 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.679215
1A -> 3B = -0.216471
2A -> 2B = -0.585102
2A -> 4B = 0.375188
-------------------------------------------------------------
Excitation n. 3: 6.241441 eV f = 0.0000 <S**2> = 0.1744
-------------------------------------------------------------
1A -> 1B = -0.619781
1A -> 3B = 0.192636
2A -> 2B = -0.751305
-------------------------------------------------------------
Excitation n. 4: 8.507770 eV f = 0.0000 <S**2> = 0.9708
-------------------------------------------------------------
1A -> 4B = 0.170514
2A -> 1B = -0.272917
2A -> 3B = -0.938654
-------------------------------------------------------------
Excitation n. 5: 11.258615 eV f = 0.0000 <S**2> = 0.8770
-------------------------------------------------------------
1A -> 1B = 0.314964
1A -> 3B = 0.188517
2A -> 2B = -0.284858
2A -> 4B = -0.877177
-------------------------------------------------------------
Excitation n. 6: 11.670610 eV f = 0.0000 <S**2> = 0.1395
-------------------------------------------------------------
1A -> 2B = -0.867796
1A -> 4B = 0.349819
2A -> 1B = -0.161227
2A -> 3B = 0.154151
2A -> 7B = 0.267303
-------------------------------------------------------------
Excitation n. 7: 11.856633 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.129705
2A -> 5B = -0.989878
-------------------------------------------------------------
Excitation n. 8: 11.856633 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.129705
2A -> 6B = 0.989878
-------------------------------------------------------------
Excitation n. 9: 16.547629 eV f = 0.0000 <S**2> = 0.9837
-------------------------------------------------------------
1A -> 1B = -0.231889
1A -> 3B = -0.921988
2A -> 4B = -0.259774
-------------------------------------------------------------
Excitation n. 10: 17.051960 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.215025
1A -> 6B = -0.638064
2A -> 8B = -0.279121
2A -> 9B = 0.680582
-------------------------------------------------------------
Excitation n. 11: 17.051960 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.638064
1A -> 6B = -0.215025
2A -> 8B = 0.680582
2A -> 9B = 0.279121
-------------------------------------------------------------
Excitation n. 12: 17.844201 eV f = 0.0000 <S**2> = 0.9543
-------------------------------------------------------------
1A -> 2B = 0.327579
1A -> 4B = 0.111527
2A -> 7B = 0.930938
-------------------------------------------------------------
Excitation n. 13: 19.305404 eV f = 0.0000 <S**2> = 0.9293
-------------------------------------------------------------
1A -> 2B = -0.338393
1A -> 4B = -0.885826
2A -> 3B = -0.176128
2A -> 7B = 0.211950
-------------------------------------------------------------
Excitation n. 14: 20.886780 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.731270
2A -> 8B = -0.674216
-------------------------------------------------------------
Excitation n. 15: 20.886780 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.731270
2A -> 9B = 0.674216
-------------------------------------------------------------
Excitation n. 16: 24.510354 eV f = 0.0000 <S**2> = 0.9792
-------------------------------------------------------------
1A -> 3B = 0.116631
1A -> 7B = -0.839920
2A -> 10B = 0.518764
-------------------------------------------------------------
Excitation n. 17: 26.711473 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.988525
2A -> 5B = -0.132230
-------------------------------------------------------------
Excitation n. 18: 26.711473 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.988525
2A -> 6B = -0.132230
-------------------------------------------------------------
Excitation n. 19: 28.467175 eV f = 0.0000 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 7B = -0.516224
2A -> 10B = -0.841828
-------------------------------------------------------------
Excitation n. 20: 30.962312 eV f = 0.0000 <S**2> = 0.9951
-------------------------------------------------------------
1A -> 4B = -0.112254
1A -> 10B = 0.119753
1A -> 12B = -0.197144
2A -> 11B = 0.960934
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 = -0.9391485307
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.472 seconds
Total CPU time for QuAcK = 18.052 seconds
Reference in New Issue Copy Permalink