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sfBSE/output/H2/BSE/h2_bse_27.out
EnzoMonino 79ebaaf3aa BSE output H2
2021-01-18 09:35:59 +01:00

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210 significant shell pairs computed in 0.000106 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.628190 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.4015070258
------------------
Nuclear repulsion energy = 0.2939873393
------------------
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 = 1.212 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9280354683 | -0.5046681203 | 1.000000 |
| 2 | -0.9600202991 | -0.4639520171 | 0.027421 |
| 3 | -0.9674647426 | -0.4649664548 | 0.029442 |
| 4 | -0.9762956068 | -0.4812955145 | 0.033664 |
| 5 | -0.9866870816 | -0.5057614592 | 0.033924 |
| 6 | -0.9960684472 | -0.5326267692 | 0.029429 |
| 7 | -1.0024471633 | -0.5563355432 | 0.022225 |
| 8 | -1.0058474795 | -0.5741002890 | 0.015112 |
| 9 | -1.0073637582 | -0.5860460990 | 0.009592 |
| 10 | -1.0079649391 | -0.5935728875 | 0.005840 |
| 11 | -1.0081866214 | -0.5981406539 | 0.003472 |
| 12 | -1.0082649033 | -0.6008537223 | 0.002036 |
| 13 | -1.0082918536 | -0.6024453140 | 0.001185 |
| 14 | -1.0083009956 | -0.6033722945 | 0.000687 |
| 15 | -1.0083040702 | -0.6039099185 | 0.000397 |
| 16 | -1.0083050992 | -0.6042209572 | 0.000229 |
| 17 | -1.0083054426 | -0.6044006465 | 0.000132 |
| 18 | -1.0083055570 | -0.6045043664 | 0.000076 |
| 19 | -1.0083055950 | -0.6045642060 | 0.000044 |
| 20 | -1.0083056077 | -0.6045987195 | 0.000025 |
| 21 | -1.0083056119 | -0.6046186225 | 0.000015 |
| 22 | -1.0083056133 | -0.6046300988 | 0.000008 |
| 23 | -1.0083056138 | -0.6046367159 | 0.000005 |
| 24 | -1.0083056139 | -0.6046405311 | 0.000003 |
| 25 | -1.0083056140 | -0.6046427308 | 0.000002 |
| 26 | -1.0083056140 | -0.6046439990 | 0.000001 |
| 27 | -1.0083056140 | -0.6046447301 | 0.000001 |
| 28 | -1.0083056140 | -0.6046451517 | 0.000000 |
| 29 | -1.0083056140 | -0.6046453947 | 0.000000 |
| 30 | -1.0083056140 | -0.6046455349 | 0.000000 |
| 31 | -1.0083056140 | -0.6046456157 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6095740186 au
One-electron a energy: -0.8047870093 au
One-electron b energy: -0.8047870093 au
Kinetic energy: 0.9572888968 au
Kinetic a energy: 0.4786444484 au
Kinetic b energy: 0.4786444484 au
Potential energy: -2.5668629155 au
Potential a energy: -1.2834314577 au
Potential b energy: -1.2834314577 au
-------------------------------------------------
Two-electron energy: 0.3072810653 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.3072810653 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9119266810 au
Hartree aa energy: 0.3023228078 au
Hartree ab energy: 0.3072810653 au
Hartree bb energy: 0.3023228078 au
Exchange energy: -0.6046456157 au
Exchange a energy: -0.3023228078 au
Exchange b energy: -0.3023228078 au
-------------------------------------------------
Electronic energy: -1.3022929533 au
Nuclear repulsion: 0.2939873393 au
UHF energy: -1.0083056140 au
-------------------------------------------------
UHF HOMO a energy: -13.537826 eV
UHF LUMO a energy: 1.679859 eV
UHF HOMOa-LUMOa gap: 15.217685 eV
-------------------------------------------------
UHF HOMO b energy: -13.537826 eV
UHF LUMO b energy: 1.679859 eV
UHF HOMOb-LUMOb gap : 15.217685 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.074311
<S**2> (exact) : 0.000000
<S**2> : 0.825691
-------------------------------------------------
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 -0.13445289 -0.74260667 0.05396273 -0.06081563 0.00000000
2 0.01135214 -0.02580827 0.06124322 0.36182352 0.00000000
3 0.03371120 0.77133092 -0.61092130 -2.88148331 0.00000000
4 0.02204765 -1.03725865 -0.10921480 2.24681055 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.31455273
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.27069360
7 -0.00113943 -0.01422633 -0.10605930 0.00427251 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.14098158
9 0.00000000 0.00000000 0.00000000 0.00000000 0.98189075
10 -0.00133206 0.05502758 0.38636509 -0.01940272 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.58451179
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50301138
13 -0.00991991 -0.02389011 -0.17833305 0.01214642 0.00000000
14 -0.00048635 -0.00841970 0.00685583 0.02291158 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00075172
17 -0.00048635 -0.00841970 0.00685583 0.02291158 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064691
19 -0.00052112 -0.00826053 0.00345793 0.02254189 0.00000000
20 -0.00049254 -0.07730104 0.06269841 0.30556200 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00288380
23 -0.00049254 -0.07730104 0.06269841 0.30556200 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00248171
25 -0.00279107 -0.07849426 0.08982667 0.31608458 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.46127761
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.17752598
28 -0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.20628962
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.20288403
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.39696015
33 -0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.17459523
35 -0.00076254 -0.02175710 -0.15080559 0.00909661 0.00000000
36 -0.98536356 0.24622400 0.09616832 0.11861122 0.00000000
37 0.00744342 0.01128881 0.25201463 -0.07318898 0.00000000
38 0.00737648 -0.04671980 -2.56305361 0.65421042 0.00000000
39 0.00041657 0.39424633 2.15946996 -1.08897212 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.42591067
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.36652454
42 0.00062311 -0.00999432 0.03413144 0.15024189 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.53395569
44 0.00000000 0.00000000 0.00000000 0.00000000 1.32007117
45 -0.00154186 0.04879465 -0.11627466 -0.53969042 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.85912336
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73933295
48 0.00570684 0.01584086 0.07108738 0.29242817 0.00000000
49 -0.00079879 0.00024715 0.02275791 -0.00349779 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00093958
52 -0.00079879 0.00024715 0.02275791 -0.00349779 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00080858
54 -0.00066965 0.00104813 0.02116836 -0.00705417 0.00000000
55 -0.00042641 0.00849794 0.26538659 -0.06731786 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00366492
58 -0.00042641 0.00849794 0.26538659 -0.06731786 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00315391
60 -0.00186607 0.00013440 0.28215323 -0.04347208 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.62124299
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.23908979
63 0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.27782831
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.27529839
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.53462102
68 0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.23691263
70 0.00088954 -0.01604813 0.04536492 0.21409018 0.00000000
6 7 8 9 10
1 0.00000000 -0.01444452 0.00000000 0.00000000 0.31981170
2 0.00000000 0.11763296 0.00000000 0.00000000 -0.05013793
3 0.00000000 -0.99977571 0.00000000 0.00000000 -0.05134355
4 0.00000000 0.38187618 0.00000000 0.00000000 0.89587886
5 0.27069360 0.00000000 0.17271703 -0.64713113 0.00000000
6 -0.31455273 0.00000000 -0.64713113 -0.17271703 0.00000000
7 0.00000000 0.43723158 0.00000000 0.00000000 0.79618149
8 -0.98189075 0.00000000 -0.63006688 2.36071628 0.00000000
9 1.14098158 0.00000000 2.36071628 0.63006688 0.00000000
10 0.00000000 -1.58431272 0.00000000 0.00000000 -2.93781134
11 0.50301138 0.00000000 0.35560062 -1.33235408 0.00000000
12 -0.58451179 0.00000000 -1.33235408 -0.35560062 0.00000000
13 0.00000000 0.83418755 0.00000000 0.00000000 2.07769905
14 0.00000000 0.00623320 0.00000000 0.00000000 0.00614319
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00064691 0.00000000 0.00031603 -0.00118411 0.00000000
17 0.00000000 0.00623320 0.00000000 0.00000000 0.00614319
18 -0.00075172 0.00000000 -0.00118411 -0.00031603 0.00000000
19 0.00000000 0.01084416 0.00000000 0.00000000 0.00279418
20 0.00000000 0.11351028 0.00000000 0.00000000 0.00510462
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00248171 0.00000000 -0.00194727 0.00729597 0.00000000
23 0.00000000 0.11351028 0.00000000 0.00000000 0.00510462
24 0.00288380 0.00000000 0.00729597 0.00194727 0.00000000
25 0.00000000 0.05879234 0.00000000 0.00000000 0.04664709
26 0.39696015 0.00000000 0.25079279 -0.93966314 0.00000000
27 -0.20628962 0.00000000 -0.42023013 -0.11215795 0.00000000
28 0.00000000 0.28191875 0.00000000 0.00000000 0.50935211
29 0.17752598 0.00000000 0.11215795 -0.42023013 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.17459523 0.00000000 0.11306903 -0.42364377 0.00000000
32 -0.46127761 0.00000000 -0.93966314 -0.25079279 0.00000000
33 0.00000000 0.28191875 0.00000000 0.00000000 0.50935211
34 -0.20288403 0.00000000 -0.42364377 -0.11306903 0.00000000
35 0.00000000 0.62781288 0.00000000 0.00000000 1.15573851
36 0.00000000 0.06117766 0.00000000 0.00000000 -0.49789614
37 0.00000000 0.05688041 0.00000000 0.00000000 -0.04563965
38 0.00000000 -0.66983158 0.00000000 0.00000000 0.50206606
39 0.00000000 0.29276165 0.00000000 0.00000000 -0.94881279
40 0.36652454 0.00000000 -0.11897337 0.44576597 0.00000000
41 -0.42591067 0.00000000 0.44576597 0.11897337 0.00000000
42 0.00000000 -0.48100571 0.00000000 0.00000000 0.69109639
43 -1.32007117 0.00000000 0.43117791 -1.61552488 0.00000000
44 1.53395569 0.00000000 -1.61552488 -0.43117791 0.00000000
45 0.00000000 1.73018781 0.00000000 0.00000000 -2.54206970
46 0.73933295 0.00000000 -0.26502665 0.99299416 0.00000000
47 -0.85912336 0.00000000 0.99299416 0.26502665 0.00000000
48 0.00000000 -1.02088913 0.00000000 0.00000000 1.92572609
49 0.00000000 0.00477213 0.00000000 0.00000000 -0.00987666
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00080858 0.00000000 0.00038182 -0.00143058 0.00000000
52 0.00000000 0.00477213 0.00000000 0.00000000 -0.00987666
53 0.00093958 0.00000000 -0.00143058 -0.00038182 0.00000000
54 0.00000000 0.00860250 0.00000000 0.00000000 -0.00560594
55 0.00000000 0.07765466 0.00000000 0.00000000 -0.06559049
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00315391 0.00000000 -0.00282601 0.01058839 0.00000000
58 0.00000000 0.07765466 0.00000000 0.00000000 -0.06559049
59 -0.00366492 0.00000000 0.01058839 0.00282601 0.00000000
60 0.00000000 0.02774068 0.00000000 0.00000000 -0.11531138
61 0.53462102 0.00000000 -0.17178288 0.64363109 0.00000000
62 -0.27782831 0.00000000 0.28784057 0.07682364 0.00000000
63 0.00000000 -0.30862544 0.00000000 0.00000000 0.44060495
64 0.23908979 0.00000000 -0.07682364 0.28784057 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.23691263 0.00000000 -0.07805239 0.29244442 0.00000000
67 -0.62124299 0.00000000 0.64363109 0.17178288 0.00000000
68 0.00000000 -0.30862544 0.00000000 0.00000000 0.44060495
69 -0.27529839 0.00000000 0.29244442 0.07805239 0.00000000
70 0.00000000 -0.68972076 0.00000000 0.00000000 1.00440863
11 12 13 14 15
1 -0.81008766 -2.82605452 0.05031765 0.00000000 0.00000000
2 -0.18951871 -1.44095490 -0.02722643 0.00000000 0.00000000
3 1.20611896 7.01942019 0.18067333 0.00000000 0.00000000
4 0.03352741 -0.66603391 -0.11446261 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.93619788 0.19187019
6 0.00000000 0.00000000 0.00000000 0.19187019 0.93619788
7 -0.10308466 0.19360255 1.26303284 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 3.50822944 -0.71899826
9 0.00000000 0.00000000 0.00000000 -0.71899826 -3.50822944
10 0.40670076 -0.73775921 -4.75546755 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.57626291 0.11810289
12 0.00000000 0.00000000 0.00000000 0.11810289 0.57626291
13 -0.51831041 0.57979057 0.90661945 0.00000000 0.00000000
14 -0.02050615 -0.05794886 -0.01954784 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03480232 0.00713260
17 -0.02050615 -0.05794886 -0.01954784 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00713260 0.03480232
19 -0.00567815 -0.05842190 0.03073757 0.00000000 0.00000000
20 -0.17907102 -1.02523237 0.06804253 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.23198371 -0.04754418
23 -0.17907102 -1.02523237 0.06804253 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.04754418 -0.23198371
25 -0.30372767 -1.02928085 -0.43110626 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.39733040 0.28637754
27 0.00000000 0.00000000 0.00000000 0.12807193 0.62490515
28 -0.05922247 0.11796818 0.82782632 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.62490515 0.12807193
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.60103274 0.12317937
32 0.00000000 0.00000000 0.00000000 0.28637754 1.39733040
33 -0.05922247 0.11796818 0.82782632 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.12317937 0.60103274
35 -0.16511628 0.28081038 1.82921452 0.00000000 0.00000000
36 -2.75464273 0.62841345 0.04149696 0.00000000 0.00000000
37 -1.37994802 0.51226438 -0.04105773 0.00000000 0.00000000
38 6.81088994 -2.23942024 0.21069089 0.00000000 0.00000000
39 -0.63394597 0.37681964 -0.04369815 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.91689599 0.39286053
41 0.00000000 0.00000000 0.00000000 0.39286053 1.91689599
42 -0.16487847 0.12859840 -1.41040116 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 7.26128168 -1.48817202
44 0.00000000 0.00000000 0.00000000 -1.48817202 -7.26128168
45 0.61438717 -0.50952966 5.34349794 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.38529534 0.28391100
47 0.00000000 0.00000000 0.00000000 0.28391100 1.38529534
48 -0.40495514 0.61628282 -1.10912304 0.00000000 0.00000000
49 -0.05785170 0.00863762 -0.01926606 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.03993100 -0.00818371
52 -0.05785170 0.00863762 -0.01926606 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00818371 -0.03993100
54 -0.05182363 0.02221536 0.03035401 0.00000000 0.00000000
55 -0.95665950 0.31643709 0.06303694 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.27268968 0.05588671
58 -0.95665950 0.31643709 0.06303694 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.05588671 0.27268968
60 -1.01565467 0.20569824 -0.43859904 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.84005617 0.58205869
62 0.00000000 0.00000000 0.00000000 0.26030456 1.27011173
63 -0.10326828 0.07308376 -0.92378303 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.27011173 0.26030456
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.25471976 0.25715004
67 0.00000000 0.00000000 0.00000000 0.58205869 2.84005617
68 -0.10326828 0.07308376 -0.92378303 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.25715004 1.25471976
70 -0.23188109 0.20116193 -2.04810672 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 0.26747986 -0.02284254 -1.15747898 1.71890930 0.00000000
6 -0.02284254 -0.26747986 -1.71890930 -1.15747898 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.99673505 0.08512029 4.38508942 -6.51205860 0.00000000
9 0.08512029 0.99673505 6.51205860 4.38508942 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.31737207 -0.02710329 -0.84626353 1.25674010 0.00000000
12 -0.02710329 -0.31737207 -1.25674010 -0.84626353 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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59 -0.00007857 0.00000000 0.00000000 0.00000000 0.00000000
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69 -0.06518603 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -4.58785855 0.95496834 0.16347351 -0.46566275
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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2 0.00744342 -0.01128881 -0.25201463 0.07318898 0.00000000
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11 12 13 14 15
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47 0.62476332 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.31846739 0.56310817 -0.02543640 -0.17985125
49 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00043978 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029
53 0.00120162 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.23213270 -0.68074905 3.49658467 -3.55355066
55 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00110593 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972
59 -0.00302176 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.47253697 0.82813243 3.18041623 -3.60564236
61 1.63867528 0.00000000 0.00000000 0.00000000 0.00000000
62 2.00234190 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724
64 0.73283786 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.72611853 0.00000000 0.00000000 0.00000000 0.00000000
67 4.47737260 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724
69 1.98398257 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 2.16018971 4.40358621 0.15269262 -0.46891834
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49750592
2 0.06173369
3 0.24665037
4 0.34757535
5 0.43633321
6 0.43633321
7 0.54226777
8 0.62096790
9 0.62096790
10 0.88342539
11 1.15316579
12 1.24386000
13 1.62326984
14 1.81778268
15 1.81778268
16 1.89013807
17 1.89013807
18 1.92125214
19 1.92125214
20 2.02848254
21 2.02848254
22 2.11727136
23 2.15200661
24 2.15200661
25 2.29885299
26 2.47890011
27 2.47890011
28 3.03931667
29 3.09931324
30 3.24916859
31 4.39434986
32 4.39434986
33 4.53345884
34 4.53345884
35 4.53559632
36 4.73070474
37 5.90849626
38 5.90849626
39 5.97628229
40 6.02124383
41 6.02124383
42 6.05355828
43 6.05355828
44 6.08381431
45 6.08381431
46 6.11715463
47 6.11715463
48 6.31784418
49 6.31784418
50 6.85608220
51 8.05837492
52 8.05837492
53 8.09911009
54 8.09911009
55 8.18476904
56 8.18476904
57 8.33852239
58 8.43639996
59 8.43639996
60 9.12905612
61 9.63594035
62 9.70043868
63 9.70043868
64 9.71481698
65 9.75870457
66 9.75870457
67 9.95622558
68 9.98734905
69 22.66861069
70 23.14965611
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49750592
2 0.06173369
3 0.24665037
4 0.34757535
5 0.43633321
6 0.43633321
7 0.54226777
8 0.62096790
9 0.62096790
10 0.88342539
11 1.15316579
12 1.24386000
13 1.62326984
14 1.81778268
15 1.81778268
16 1.89013807
17 1.89013807
18 1.92125214
19 1.92125214
20 2.02848254
21 2.02848254
22 2.11727136
23 2.15200661
24 2.15200661
25 2.29885299
26 2.47890011
27 2.47890011
28 3.03931667
29 3.09931324
30 3.24916859
31 4.39434986
32 4.39434986
33 4.53345884
34 4.53345884
35 4.53559632
36 4.73070474
37 5.90849626
38 5.90849626
39 5.97628229
40 6.02124383
41 6.02124383
42 6.05355828
43 6.05355828
44 6.08381431
45 6.08381431
46 6.11715463
47 6.11715463
48 6.31784418
49 6.31784418
50 6.85608220
51 8.05837492
52 8.05837492
53 8.09911009
54 8.09911009
55 8.18476904
56 8.18476904
57 8.33852239
58 8.43639996
59 8.43639996
60 9.12905612
61 9.63594035
62 9.70043868
63 9.70043868
64 9.71481698
65 9.75870457
66 9.75870457
67 9.95622558
68 9.98734905
69 22.66861069
70 23.14965611
Total CPU time for UHF = 2.726 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.280 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 | 0.566422 | 15.413122 |
| 2 | 0.594103 | 16.166359 |
| 3 | 0.767964 | 20.897359 |
| 4 | 0.794893 | 21.630145 |
| 5 | 0.850301 | 23.137880 |
| 6 | 0.877390 | 23.875001 |
| 7 | 0.952470 | 25.918019 |
| 8 | 0.952470 | 25.918019 |
| 9 | 1.001992 | 27.265602 |
| 10 | 1.001992 | 27.265602 |
| 11 | 1.064187 | 28.958011 |
| 12 | 1.100523 | 29.946757 |
| 13 | 1.135384 | 30.895384 |
| 14 | 1.135384 | 30.895384 |
| 15 | 1.151396 | 31.331089 |
| 16 | 1.151396 | 31.331089 |
| 17 | 1.398838 | 38.064309 |
| 18 | 1.413421 | 38.461154 |
| 19 | 1.698135 | 46.208597 |
| 20 | 1.726108 | 46.969781 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.537826 -13.537826| 0.147404 0.147404| 0.951163 0.951163| -13.397621 -13.397621|
| 2| 1.679859 1.679859| -0.910964 -0.910964| 0.973997 0.973997| 0.792583 0.792583|
| 3| 6.711698 6.711698| -0.220374 -0.220374| 0.991158 0.991158| 6.493273 6.493273|
| 4| 9.458007 9.458007| -1.035576 -1.035576| 0.964297 0.964297| 8.459405 8.459405|
| 5| 11.873231 11.873231| -0.532356 -0.532356| 0.981693 0.981693| 11.350621 11.350621|
| 6| 11.873231 11.873231| -0.532356 -0.532356| 0.981693 0.981693| 11.350621 11.350621|
| 7| 14.755857 14.755857| -0.970192 -0.970192| 0.905106 0.905106| 13.877730 13.877730|
| 8| 16.897397 16.897397| -0.733688 -0.733688| 0.965762 0.965762| 16.188829 16.188829|
| 9| 16.897397 16.897397| -0.733688 -0.733688| 0.965762 0.965762| 16.188829 16.188829|
| 10| 24.039229 24.039229| -0.832819 -0.832819| 0.763544 0.763544| 23.403335 23.403335|
| 11| 31.379239 31.379239| -0.701176 -0.701176| 0.590687 0.590687| 30.965064 30.965064|
| 12| 33.847155 33.847155| -0.064641 -0.064641| 0.312181 0.312181| 33.826975 33.826975|
| 13| 44.171422 44.171422| -1.538542 -1.538542| 0.377932 0.377932| 43.589958 43.589958|
| 14| 49.464386 49.464386| -1.328779 -1.328779| 0.593278 0.593278| 48.676051 48.676051|
| 15| 49.464386 49.464386| -1.328779 -1.328779| 0.593278 0.593278| 48.676051 48.676051|
| 16| 51.433277 51.433277| -0.227090 -0.227090| 0.501195 0.501195| 51.319460 51.319460|
| 17| 51.433277 51.433277| -0.227090 -0.227090| 0.501195 0.501195| 51.319460 51.319460|
| 18| 52.279934 52.279934| -1.082654 -1.082654| 0.815561 0.815561| 51.396963 51.396963|
| 19| 52.279934 52.279934| -1.082654 -1.082654| 0.815561 0.815561| 51.396963 51.396963|
| 20| 55.197821 55.197821| -0.663141 -0.663141| 0.931124 0.931124| 54.580355 54.580355|
| 21| 55.197821 55.197821| -0.663141 -0.663141| 0.931124 0.931124| 54.580355 54.580355|
| 22| 57.613888 57.613888| -1.898822 -1.898822| 0.519480 0.519480| 56.627489 56.627489|
| 23| 58.559083 58.559083| -0.938645 -0.938645| 0.928865 0.928865| 57.687208 57.687208|
| 24| 58.559083 58.559083| -0.938645 -0.938645| 0.928865 0.928865| 57.687208 57.687208|
| 25| 62.554976 62.554976| -0.879497 -0.879497| 0.332937 0.332937| 62.262159 62.262159|
| 26| 67.454308 67.454308| -12.454515 -12.454515| 0.019354 0.019354| 67.213269 67.213269|
| 27| 67.454308 67.454308| -12.454515 -12.454515| 0.019354 0.019354| 67.213269 67.213269|
| 28| 82.704019 82.704019| 0.286562 0.286562| 0.111467 0.111467| 82.735962 82.735962|
| 29| 84.336609 84.336609| 1.703672 1.703672| 0.268623 0.268623| 84.794254 84.794254|
| 30| 88.414381 88.414381| 0.962396 0.962396| 0.243525 0.243525| 88.648748 88.648748|
| 31| 119.576350 119.576350| -1.563012 -1.563012| 0.248295 0.248295| 119.188262 119.188262|
| 32| 119.576350 119.576350| -1.563012 -1.563012| 0.248295 0.248295| 119.188262 119.188262|
| 33| 123.361699 123.361699| -1.103105 -1.103105| 0.796577 0.796577| 122.482991 122.482991|
| 34| 123.361699 123.361699| -1.103105 -1.103105| 0.796577 0.796577| 122.482991 122.482991|
| 35| 123.419862 123.419862| -0.452789 -0.452789| 0.749594 0.749594| 123.080454 123.080454|
| 36| 128.729033 128.729033| -1.097449 -1.097449| 0.718601 0.718601| 127.940405 127.940405|
| 37| 160.778373 160.778373| -0.588711 -0.588711| 0.910470 0.910470| 160.242369 160.242369|
| 38| 160.778373 160.778373| -0.588711 -0.588711| 0.910470 0.910470| 160.242369 160.242369|
| 39| 162.622924 162.622924| -0.045585 -0.045585| 0.798228 0.798228| 162.586537 162.586537|
| 40| 163.846390 163.846390| -0.958750 -0.958750| 0.928140 0.928140| 162.956536 162.956536|
| 41| 163.846390 163.846390| -0.958750 -0.958750| 0.928140 0.928140| 162.956536 162.956536|
| 42| 164.725711 164.725711| -1.120026 -1.120026| 0.942679 0.942679| 163.669886 163.669886|
| 43| 164.725711 164.725711| -1.120026 -1.120026| 0.942679 0.942679| 163.669886 163.669886|
| 44| 165.549020 165.549020| -1.157548 -1.157548| 0.940601 0.940601| 164.460229 164.460229|
| 45| 165.549020 165.549020| -1.157548 -1.157548| 0.940601 0.940601| 164.460229 164.460229|
| 46| 166.456256 166.456256| -1.193468 -1.193468| 0.928495 0.928495| 165.348126 165.348126|
| 47| 166.456256 166.456256| -1.193468 -1.193468| 0.928495 0.928495| 165.348126 165.348126|
| 48| 171.917297 171.917297| -1.877319 -1.877319| 0.810460 0.810460| 170.395804 170.395804|
| 49| 171.917297 171.917297| -1.877319 -1.877319| 0.810460 0.810460| 170.395804 170.395804|
| 50| 186.563499 186.563499| 11.745206 11.745206| 0.015130 0.015130| 186.741200 186.741200|
| 51| 219.279551 219.279551| -2.579318 -2.579318| 0.266861 0.266861| 218.591231 218.591231|
| 52| 219.279551 219.279551| -2.579318 -2.579318| 0.266861 0.266861| 218.591231 218.591231|
| 53| 220.388011 220.388011| -2.572768 -2.572768| 0.832669 0.832669| 218.245746 218.245746|
| 54| 220.388011 220.388011| -2.572768 -2.572768| 0.832669 0.832669| 218.245746 218.245746|
| 55| 222.718910 222.718910| -2.745433 -2.745433| 0.713791 0.713791| 220.759245 220.759245|
| 56| 222.718910 222.718910| -2.745433 -2.745433| 0.713791 0.713791| 220.759245 220.759245|
| 57| 226.902752 226.902752| 1.097630 1.097630| 0.079422 0.079422| 226.989927 226.989927|
| 58| 229.566136 229.566136| -3.990553 -3.990553| 0.169411 0.169411| 228.890092 228.890092|
| 59| 229.566136 229.566136| -3.990553 -3.990553| 0.169411 0.169411| 228.890092 228.890092|
| 60| 248.414270 248.414270| -0.523739 -0.523739| 0.129127 0.129127| 248.346642 248.346642|
| 61| 262.207292 262.207292| -3.237315 -3.237315| 0.691838 0.691838| 259.967595 259.967595|
| 62| 263.962382 263.962382| -2.044774 -2.044774| 0.775492 0.775492| 262.376675 262.376675|
| 63| 263.962382 263.962382| -2.044774 -2.044774| 0.775492 0.775492| 262.376675 262.376675|
| 64| 264.353635 264.353635| -2.735324 -2.735324| 0.569013 0.569013| 262.797199 262.797199|
| 65| 265.547877 265.547877| -2.205752 -2.205752| 0.853587 0.853587| 263.665075 263.665075|
| 66| 265.547877 265.547877| -2.205752 -2.205752| 0.853587 0.853587| 263.665075 263.665075|
| 67| 270.922698 270.922698| -2.665236 -2.665236| 0.730417 0.730417| 268.975964 268.975964|
| 68| 271.769610 271.769610| -3.158768 -3.158768| 0.559944 0.559944| 270.000877 270.000877|
| 69| 616.844316 616.844316| -1.062187 -1.062187| 0.966059 0.966059| 615.818180 615.818180|
| 70| 629.934229 629.934229| -2.701553 -2.701553| 0.687371 0.687371| 628.077259 628.077259|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.397621 eV
UG0W0 LUMO energy: 0.792583 eV
UG0W0 HOMO-LUMO gap : 14.190204 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.040981 au
RPA@UG0W0 correlation energy: -0.032675 au
GM@UG0W0 total energy : -1.069839 au
GM@UG0W0 correlation energy: -0.061533 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.249602 | 6.792024 |
| 2 | 0.291357 | 7.928221 |
| 3 | 0.461698 | 12.563446 |
| 4 | 0.488471 | 13.291984 |
| 5 | 0.558746 | 15.204246 |
| 6 | 0.558746 | 15.204246 |
| 7 | 0.569837 | 15.506048 |
| 8 | 0.583191 | 15.869428 |
| 9 | 0.613673 | 16.698897 |
| 10 | 0.613673 | 16.698897 |
| 11 | 0.672008 | 18.286266 |
| 12 | 0.711873 | 19.371048 |
| 13 | 0.797463 | 21.700085 |
| 14 | 0.797463 | 21.700085 |
| 15 | 0.815051 | 22.178676 |
| 16 | 0.815051 | 22.178676 |
| 17 | 1.053649 | 28.671253 |
| 18 | 1.070487 | 29.129436 |
| 19 | 1.275156 | 34.698761 |
| 20 | 1.287384 | 35.031515 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
2 0.000000 -0.000000 1.251655 1.566640 0.304301
3 -0.000000 0.000000 -0.404123 0.163316 0.050268
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
6 0.000000 0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.000000 -0.000000 -0.201390 0.040558 0.015769
9 -0.374119 -1.279939 0.000000 1.778210 0.727493
10 -1.279939 0.374119 0.000000 1.778210 0.727493
11 -0.000000 -0.000000 0.723443 0.523369 0.234472
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.038820 -0.198768 0.000000 0.041016 0.021806
14 0.198768 0.038820 -0.000000 0.041016 0.021806
15 0.000000 -0.000000 0.000000 0.000000 0.000000
16 -0.000000 -0.000000 0.000000 0.000000 0.000000
17 0.000000 0.000000 -0.000000 0.000000 0.000000
18 -0.000000 -0.000000 0.193690 0.037516 0.026774
19 -0.000000 0.000000 -0.059420 0.003531 0.003001
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.792024 eV f = 0.0000 <S**2> = 0.4029
-------------------------------------------------------------
1A -> 2A = 0.691649
1A -> 4A = 0.139954
1B -> 2B = -0.691649
1B -> 4B = -0.139954
-------------------------------------------------------------
Excitation n. 2: 7.928221 eV f = 0.3043 <S**2> = 0.1144
-------------------------------------------------------------
1A -> 2A = -0.693999
1B -> 2B = -0.693999
-------------------------------------------------------------
Excitation n. 3: 12.563446 eV f = 0.0503 <S**2> = 1.2719
-------------------------------------------------------------
1A -> 2A = -0.104114
1A -> 3A = 0.690497
1B -> 2B = -0.104114
1B -> 3B = 0.690497
-------------------------------------------------------------
Excitation n. 4: 13.291984 eV f = 0.0000 <S**2> = 0.9722
-------------------------------------------------------------
1A -> 3A = -0.695329
1A -> 4A = 0.111394
1B -> 3B = 0.695329
1B -> 4B = -0.111394
-------------------------------------------------------------
Excitation n. 5: 15.204246 eV f = 0.0000 <S**2> = 1.3377
-------------------------------------------------------------
1A -> 5A = -0.423138
1A -> 6A = 0.556069
1B -> 5B = -0.690536
1B -> 6B = 0.106854
1B -> 9B = -0.102483
-------------------------------------------------------------
Excitation n. 6: 15.204246 eV f = 0.0000 <S**2> = 1.3377
-------------------------------------------------------------
1A -> 5A = -0.556069
1A -> 6A = -0.423138
1B -> 5B = -0.106854
1B -> 6B = -0.690536
1B -> 8B = 0.102483
-------------------------------------------------------------
Excitation n. 7: 15.506048 eV f = 0.0000 <S**2> = 0.9828
-------------------------------------------------------------
1A -> 2A = -0.135605
1A -> 3A = 0.120175
1A -> 4A = 0.681825
1B -> 2B = 0.135605
1B -> 3B = -0.120175
1B -> 4B = -0.681825
-------------------------------------------------------------
Excitation n. 8: 15.869428 eV f = 0.0158 <S**2> = 0.6784
-------------------------------------------------------------
1A -> 4A = 0.691809
1B -> 4B = 0.691809
-------------------------------------------------------------
Excitation n. 9: 16.698897 eV f = 0.7275 <S**2> = 0.6945
-------------------------------------------------------------
1A -> 5A = -0.579965
1A -> 6A = -0.376526
1A -> 8A = 0.125790
1B -> 5B = 0.156404
1B -> 6B = 0.673549
1B -> 8B = -0.140894
-------------------------------------------------------------
Excitation n. 10: 16.698897 eV f = 0.7275 <S**2> = 0.6945
-------------------------------------------------------------
1A -> 5A = -0.376526
1A -> 6A = 0.579965
1A -> 9A = 0.125790
1B -> 5B = 0.673549
1B -> 6B = -0.156404
1B -> 9B = 0.140894
-------------------------------------------------------------
Excitation n. 11: 18.286266 eV f = 0.2345 <S**2> = 1.3353
-------------------------------------------------------------
1A -> 7A = 0.692042
1B -> 7B = -0.692042
-------------------------------------------------------------
Excitation n. 12: 19.371048 eV f = 0.0000 <S**2> = 0.6040
-------------------------------------------------------------
1A -> 7A = 0.700280
1B -> 7B = 0.700280
-------------------------------------------------------------
Excitation n. 13: 21.700085 eV f = 0.0218 <S**2> = 1.3043
-------------------------------------------------------------
1A -> 6A = 0.128111
1A -> 8A = 0.689347
1B -> 6B = -0.142883
1B -> 8B = -0.679108
1B -> 9B = -0.127322
-------------------------------------------------------------
Excitation n. 14: 21.700085 eV f = 0.0218 <S**2> = 1.3043
-------------------------------------------------------------
1A -> 5A = -0.128111
1A -> 9A = -0.689347
1B -> 5B = 0.142883
1B -> 8B = 0.127322
1B -> 9B = -0.679108
-------------------------------------------------------------
Excitation n. 15: 22.178676 eV f = 0.0000 <S**2> = 0.6630
-------------------------------------------------------------
1A -> 8A = 0.696716
1B -> 6B = 0.101957
1B -> 8B = 0.688316
1B -> 9B = 0.121158
-------------------------------------------------------------
Excitation n. 16: 22.178676 eV f = 0.0000 <S**2> = 0.6630
-------------------------------------------------------------
1A -> 9A = 0.696716
1B -> 5B = 0.101957
1B -> 8B = 0.121158
1B -> 9B = -0.688316
-------------------------------------------------------------
Excitation n. 17: 28.671253 eV f = 0.0000 <S**2> = 1.3804
-------------------------------------------------------------
1A -> 10A = 0.697915
1B -> 10B = -0.697915
-------------------------------------------------------------
Excitation n. 18: 29.129436 eV f = 0.0268 <S**2> = 0.6209
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1A -> 10A = -0.699416
1B -> 10B = -0.699416
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Excitation n. 19: 34.698761 eV f = 0.0030 <S**2> = 1.1531
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1A -> 11A = -0.702962
1B -> 11B = -0.702962
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Excitation n. 20: 35.031515 eV f = 0.0000 <S**2> = 0.9616
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1A -> 11A = 0.692255
1A -> 12A = -0.132487
1B -> 11B = -0.692255
1B -> 12B = 0.132487
Thomas-Reiche-Kuhn sum rule = 2.133182
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Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -1.0083056140
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.523 seconds
Total CPU time for QuAcK = 20.742 seconds
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