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sfBSE/output/H2/SF-BSE/h2_sf_bse_34.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000117 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.504846 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 4.0629111697
------------------
Nuclear repulsion energy = 0.2461289352
------------------
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 = 1.121 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9790583211 | -0.6462857559 | 1.000000 |
| 2 | -0.9913262446 | -0.6406795747 | 0.020488 |
| 3 | -0.9927968174 | -0.6379466447 | 0.007671 |
| 4 | -0.9929867557 | -0.6368632578 | 0.002908 |
| 5 | -0.9930128095 | -0.6364474405 | 0.001119 |
| 6 | -0.9930165704 | -0.6362885808 | 0.000437 |
| 7 | -0.9930171399 | -0.6362278779 | 0.000173 |
| 8 | -0.9930172303 | -0.6362046613 | 0.000070 |
| 9 | -0.9930172453 | -0.6361957741 | 0.000029 |
| 10 | -0.9930172478 | -0.6361923695 | 0.000012 |
| 11 | -0.9930172483 | -0.6361910644 | 0.000005 |
| 12 | -0.9930172484 | -0.6361905639 | 0.000002 |
| 13 | -0.9930172484 | -0.6361903719 | 0.000001 |
| 14 | -0.9930172484 | -0.6361902981 | 0.000000 |
| 15 | -0.9930172484 | -0.6361902698 | 0.000000 |
| 16 | -0.9930172484 | -0.6361902590 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4759650434 au
One-electron a energy: -1.4759650434 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0331583880 au
Kinetic a energy: 1.0331583880 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.5091234314 au
Potential a energy: -2.5091234314 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2368188598 au
Two-electron aa energy: 0.2368188598 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8730091188 au
Hartree aa energy: 0.8730091188 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6361902590 au
Exchange a energy: -0.6361902590 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2391461836 au
Nuclear repulsion: 0.2461289352 au
UHF energy: -0.9930172484 au
-------------------------------------------------
UHF HOMO a energy: -12.400518 eV
UHF LUMO a energy: 6.587975 eV
UHF HOMOa-LUMOa gap: 18.988493 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.481881 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69155025 0.75276721 -0.08864740 0.05188932 0.00000000
2 0.00521598 -0.00224475 -0.16493304 0.19005867 0.00000000
3 0.00632238 0.00306902 1.88752480 -1.89306749 0.00000000
4 0.03424358 0.03688136 -1.25733078 1.90089688 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.24772128
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.43099566
7 0.00122869 -0.00000349 0.07058288 0.02866603 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.89390341
9 0.00000000 0.00000000 0.00000000 0.00000000 1.55524992
10 -0.00711780 -0.00346626 -0.25224104 -0.11211883 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.49719976
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.86504859
13 -0.00391024 -0.00567473 0.14646309 0.04945603 0.00000000
14 -0.00056933 0.00050377 -0.01878174 0.01611469 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00082647
17 -0.00056933 0.00050377 -0.01878174 0.01611469 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00143792
19 -0.00041352 0.00043744 -0.01561267 0.01553368 0.00000000
20 0.00035569 0.00088715 -0.19505186 0.19475664 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00560606
23 0.00035569 0.00088715 -0.19505186 0.19475664 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00975365
25 -0.00157145 -0.00006466 -0.20388207 0.19993543 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.36118031
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.28102739
28 0.00112113 0.00026699 0.04835192 0.02055625 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.16152474
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.16149712
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.62839636
33 0.00112113 0.00026699 0.04835192 0.02055625 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.28097933
35 0.00229684 0.00061708 0.10201572 0.04316451 0.00000000
36 -0.69155092 -0.75276677 -0.08864775 -0.05188914 0.00000000
37 0.00521597 0.00224475 -0.16493368 -0.19005809 0.00000000
38 0.00632226 -0.00306926 1.88753121 1.89306090 0.00000000
39 0.03424388 -0.03688110 -1.25733727 -1.90089253 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.24772125
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.43099562
42 -0.00122867 -0.00000341 -0.07058280 0.02866621 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.89390332
44 0.00000000 0.00000000 0.00000000 0.00000000 1.55524976
45 0.00711775 -0.00346654 0.25224074 -0.11211950 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.49719970
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.86504848
48 0.00391035 -0.00567448 -0.14646298 0.04945644 0.00000000
49 -0.00056933 -0.00050377 -0.01878179 -0.01611462 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00082647
52 -0.00056933 -0.00050377 -0.01878179 -0.01611462 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00143792
54 -0.00041352 -0.00043744 -0.01561272 -0.01553363 0.00000000
55 0.00035570 -0.00088713 -0.19505251 -0.19475595 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00560606
58 0.00035570 -0.00088713 -0.19505251 -0.19475595 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00975365
60 -0.00157144 0.00006468 -0.20388274 -0.19993472 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.36118027
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.28102736
63 -0.00112112 0.00026704 -0.04835187 0.02055638 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.16152473
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.16149710
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.62839629
68 -0.00112112 0.00026704 -0.04835187 0.02055638 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.28097930
70 -0.00229682 0.00061720 -0.10201561 0.04316478 0.00000000
6 7 8 9 10
1 0.00000000 0.12428460 0.00000000 0.00000000 -0.31715511
2 0.00000000 -0.03991911 0.00000000 0.00000000 -0.07900592
3 0.00000000 0.27734278 0.00000000 0.00000000 0.77560937
4 0.00000000 -0.18355552 0.00000000 0.00000000 -0.85377250
5 0.43099566 0.00000000 -0.12424852 0.50668081 0.00000000
6 0.24772128 0.00000000 0.50668081 0.12424852 0.00000000
7 0.00000000 -0.42457359 0.00000000 0.00000000 -0.62083453
8 -1.55524992 0.00000000 0.44847270 -1.82885492 0.00000000
9 -0.89390341 0.00000000 -1.82885492 -0.44847270 0.00000000
10 0.00000000 1.51254899 0.00000000 0.00000000 2.26696580
11 0.86504859 0.00000000 -0.26629217 1.08592953 0.00000000
12 0.49719976 0.00000000 1.08592953 0.26629217 0.00000000
13 0.00000000 -0.87543557 0.00000000 0.00000000 -1.56444333
14 0.00000000 0.00155845 0.00000000 0.00000000 -0.00701310
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00143792 0.00000000 -0.00060254 0.00245715 0.00000000
17 0.00000000 0.00155845 0.00000000 0.00000000 -0.00701310
18 -0.00082647 0.00000000 0.00245715 0.00060254 0.00000000
19 0.00000000 -0.00824142 0.00000000 0.00000000 -0.00584345
20 0.00000000 -0.03912808 0.00000000 0.00000000 -0.08544339
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00975365 0.00000000 0.00373836 -0.01524490 0.00000000
23 0.00000000 -0.03912808 0.00000000 0.00000000 -0.08544339
24 0.00560606 0.00000000 -0.01524490 -0.00373836 0.00000000
25 0.00000000 0.00007498 0.00000000 0.00000000 -0.06936471
26 0.62839636 0.00000000 -0.18018720 0.73479668 0.00000000
27 0.16152474 0.00000000 0.32861106 0.08058217 0.00000000
28 0.00000000 -0.27946248 0.00000000 0.00000000 -0.39405101
29 0.28102739 0.00000000 -0.08058217 0.32861106 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.28097933 0.00000000 -0.08054937 0.32847734 0.00000000
32 0.36118031 0.00000000 0.73479668 0.18018720 0.00000000
33 0.00000000 -0.27946248 0.00000000 0.00000000 -0.39405101
34 0.16149712 0.00000000 0.32847734 0.08054937 0.00000000
35 0.00000000 -0.61306409 0.00000000 0.00000000 -0.89548531
36 0.00000000 0.12428475 0.00000000 0.00000000 0.31715524
37 0.00000000 -0.03991917 0.00000000 0.00000000 0.07900601
38 0.00000000 0.27734310 0.00000000 0.00000000 -0.77560991
39 0.00000000 -0.18355571 0.00000000 0.00000000 0.85377260
40 0.43099562 0.00000000 0.12424854 -0.50668089 0.00000000
41 0.24772125 0.00000000 -0.50668089 -0.12424854 0.00000000
42 0.00000000 0.42457360 0.00000000 0.00000000 -0.62083454
43 -1.55524976 0.00000000 -0.44847277 1.82885520 0.00000000
44 -0.89390332 0.00000000 1.82885520 0.44847277 0.00000000
45 0.00000000 -1.51254902 0.00000000 0.00000000 2.26696586
46 0.86504848 0.00000000 0.26629220 -1.08592967 0.00000000
47 0.49719970 0.00000000 -1.08592967 -0.26629220 0.00000000
48 0.00000000 0.87543555 0.00000000 0.00000000 -1.56444336
49 0.00000000 0.00155845 0.00000000 0.00000000 0.00701310
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00143792 0.00000000 -0.00060254 0.00245715 0.00000000
52 0.00000000 0.00155845 0.00000000 0.00000000 0.00701310
53 0.00082647 0.00000000 0.00245715 0.00060254 0.00000000
54 0.00000000 -0.00824142 0.00000000 0.00000000 0.00584345
55 0.00000000 -0.03912812 0.00000000 0.00000000 0.08544346
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00975365 0.00000000 0.00373836 -0.01524489 0.00000000
58 0.00000000 -0.03912812 0.00000000 0.00000000 0.08544346
59 -0.00560606 0.00000000 -0.01524489 -0.00373836 0.00000000
60 0.00000000 0.00007495 0.00000000 0.00000000 0.06936478
61 0.62839629 0.00000000 0.18018723 -0.73479679 0.00000000
62 0.16152473 0.00000000 -0.32861111 -0.08058218 0.00000000
63 0.00000000 0.27946249 0.00000000 0.00000000 -0.39405102
64 0.28102736 0.00000000 0.08058218 -0.32861111 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.28097930 0.00000000 0.08054939 -0.32847739 0.00000000
67 0.36118027 0.00000000 -0.73479679 -0.18018723 0.00000000
68 0.00000000 0.27946249 0.00000000 0.00000000 -0.39405102
69 0.16149710 0.00000000 -0.32847739 -0.08054939 0.00000000
70 0.00000000 0.61306410 0.00000000 0.00000000 -0.89548534
11 12 13 14 15
1 2.02698975 -1.98113576 -0.53800773 0.00000000 0.00000000
2 0.87180568 -1.05242987 -0.04210225 0.00000000 0.00000000
3 -4.56495815 5.04597272 0.95844980 0.00000000 0.00000000
4 0.36774871 -0.65340782 -0.05751904 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.52930289 1.37633773
6 0.00000000 0.00000000 0.00000000 -1.37633773 -0.52930289
7 0.15526768 0.18969977 1.41602159 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.00961461 -5.22556830
9 0.00000000 0.00000000 0.00000000 5.22556830 2.00961461
10 -0.57816350 -0.71757025 -5.25077900 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.35779385 0.93036555
12 0.00000000 0.00000000 0.00000000 -0.93036555 -0.35779385
13 0.20948409 0.39518732 0.95085860 0.00000000 0.00000000
14 0.04085929 -0.04176705 -0.05923798 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.01006326 -0.02616733
17 0.04085929 -0.04176705 -0.05923798 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.02616733 0.01006326
19 0.04297934 -0.03812904 0.07158064 0.00000000 0.00000000
20 0.65704218 -0.70877596 0.11128684 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.06891476 0.17919793
23 0.65704218 -0.70877596 0.11128684 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.17919793 -0.06891476
25 0.62722517 -0.76104850 -0.71960934 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.78317429 2.03647541
27 0.00000000 0.00000000 0.00000000 -0.91073949 -0.35024619
28 0.09936240 0.11647670 0.96007255 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.35024619 0.91073949
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.35112101 0.91301428
32 0.00000000 0.00000000 0.00000000 -2.03647541 -0.78317429
33 0.09936240 0.11647670 0.96007255 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.91301428 -0.35112101
35 0.22821342 0.27531792 2.08448080 0.00000000 0.00000000
36 2.02699020 1.98113520 -0.53800771 0.00000000 0.00000000
37 0.87180596 1.05242965 -0.04210226 0.00000000 0.00000000
38 -4.56495945 -5.04597157 0.95844979 0.00000000 0.00000000
39 0.36774884 0.65340774 -0.05751904 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.52930281 1.37633751
41 0.00000000 0.00000000 0.00000000 -1.37633751 -0.52930281
42 -0.15526758 0.18969985 -1.41602159 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.00961428 -5.22556745
44 0.00000000 0.00000000 0.00000000 5.22556745 2.00961428
45 0.57816314 -0.71757052 5.25077900 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.35779378 0.93036536
47 0.00000000 0.00000000 0.00000000 -0.93036536 -0.35779378
48 -0.20948386 0.39518741 -0.95085860 0.00000000 0.00000000
49 0.04085931 0.04176704 -0.05923798 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.01006326 0.02616733
52 0.04085931 0.04176704 -0.05923798 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.02616733 -0.01006326
54 0.04297935 0.03812903 0.07158064 0.00000000 0.00000000
55 0.65704237 0.70877581 0.11128684 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.06891477 -0.17919797
58 0.65704237 0.70877581 0.11128684 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.17919797 0.06891477
60 0.62722538 0.76104835 -0.71960931 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.78317416 2.03647509
62 0.00000000 0.00000000 0.00000000 -0.91073935 -0.35024613
63 -0.09936233 0.11647675 -0.96007255 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.35024613 0.91073935
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.35112096 0.91301414
67 0.00000000 0.00000000 0.00000000 -2.03647509 -0.78317416
68 -0.09936233 0.11647675 -0.96007255 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.91301414 -0.35112096
70 -0.22821327 0.27531804 -2.08448081 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.22211829 0.00000000 0.00000000
2 0.00000000 0.00000000 0.03753927 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.38869350 0.00000000 0.00000000
4 0.00000000 0.00000000 0.45709454 0.00000000 0.00000000
5 0.44387929 -1.51981476 0.00000000 -0.18840532 0.47795526
6 -1.51981476 -0.44387929 0.00000000 -0.47795526 -0.18840532
7 0.00000000 0.00000000 1.57667911 0.00000000 0.00000000
8 -1.68699192 5.77615425 0.00000000 0.71357756 -1.81023633
9 5.77615425 1.68699192 0.00000000 1.81023633 0.71357756
10 0.00000000 0.00000000 -6.07949548 0.00000000 0.00000000
11 0.34069175 -1.16650713 0.00000000 -0.15097820 0.38300843
12 -1.16650713 -0.34069175 0.00000000 -0.38300843 -0.15097820
13 0.00000000 0.00000000 1.59261896 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00085313 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00582345 -0.01993914 0.00000000 -0.03843142 0.09749458
17 0.00000000 0.00000000 0.00085313 0.00000000 0.00000000
18 -0.01993914 -0.00582345 0.00000000 -0.09749458 -0.03843142
19 0.00000000 0.00000000 0.00732946 0.00000000 0.00000000
20 0.00000000 0.00000000 0.06675023 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.04289941 0.14688488 0.00000000 0.26623336 -0.67539301
23 0.00000000 0.00000000 0.06675023 0.00000000 0.00000000
24 0.14688488 0.04289941 0.00000000 0.67539301 0.26623336
25 0.00000000 0.00000000 -0.04716618 0.00000000 0.00000000
26 0.65440842 -2.24065329 0.00000000 -0.28016423 0.71073350
27 -1.00205061 -0.29266034 0.00000000 -0.31784968 -0.12529325
28 0.00000000 0.00000000 1.01733723 0.00000000 0.00000000
29 0.29266034 -1.00205061 0.00000000 -0.12529325 0.31784968
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29284824 -1.00269397 0.00000000 -0.12134931 0.30784450
32 -2.24065329 -0.65440842 0.00000000 -0.71073350 -0.28016423
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34 -1.56853146 0.52431455 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 4.04102680 0.06046159 0.19370163
36 0.00000000 0.00000000 1.36912970 53.73891269 55.23693548
37 0.00000000 0.00000000 -0.23190702 -26.07342809 -26.64023544
38 0.00000000 0.00000000 -0.83212097 -31.62748449 -32.84245560
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41 0.97543648 -0.32606011 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.29441574 -0.02378718 0.10310081
43 2.09860670 6.27816001 0.00000000 0.00000000 0.00000000
44 -6.27816001 2.09860670 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -7.47892360 0.11280105 -0.40779698
46 -0.16621513 -0.49724666 0.00000000 0.00000000 0.00000000
47 0.49724666 -0.16621513 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.70929064 -0.03108466 0.11876360
49 0.00000000 0.00000000 -0.06834325 3.48006454 3.55624570
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00559897 -0.01674978 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.06834325 3.48006454 3.55624570
53 0.01674978 -0.00559897 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.16422887 3.50871866 3.55840534
55 0.00000000 0.00000000 0.05898558 3.25184293 3.40358083
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00678920 0.02031047 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.05898558 3.25184293 3.40358083
59 -0.02031047 0.00678920 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.10539590 3.25096159 3.34502400
61 -1.16793680 -3.49398203 0.00000000 0.00000000 0.00000000
62 1.56255627 -0.52231721 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.84559137 -0.04825940 0.09955854
64 -0.52231721 -1.56255627 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.52431592 -1.56853557 0.00000000 0.00000000 0.00000000
67 3.49398203 -1.16793680 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.84559137 -0.04825940 0.09955854
69 1.56853557 -0.52431592 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.04102819 -0.06046161 0.19370163
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.50385494 0.54634626 0.06062304 -0.08601551 0.00000000
2 0.00214129 0.03187453 0.24211038 0.27874103 0.00000000
3 -0.47825891 -0.67089468 -2.15417862 -2.16859506 0.00000000
4 0.46584807 0.95105539 1.16992665 1.72680007 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.34591363
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.41526758
7 -0.00620718 0.01295158 -0.10767755 0.04678415 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.25946839
9 0.00000000 0.00000000 0.00000000 0.00000000 1.51198548
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.66018051
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13 -0.00693705 0.02519591 -0.21645664 0.10457029 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00108234
17 0.00592850 0.00703432 0.02052372 0.01685692 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00129935
19 0.00517439 0.00675866 0.01610041 0.01608506 0.00000000
20 0.04557185 0.06779908 0.22792066 0.22811200 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00714358
23 0.04557185 0.06779908 0.22792066 0.22811200 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00857583
25 0.04907261 0.06870680 0.24162112 0.23510206 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.50557940
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.27143430
28 -0.00487790 0.00930884 -0.07313133 0.03193841 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22610198
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.22597414
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.60694554
33 -0.00487790 0.00930884 -0.07313133 0.03193841 0.00000000
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35 -0.00948643 0.01977568 -0.15555685 0.06860517 0.00000000
36 0.50385479 -0.54634620 0.06062311 0.08601540 0.00000000
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38 -0.47825906 0.67089498 -2.15417668 2.16859731 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00108234
52 0.00592850 -0.00703432 0.02052370 -0.01685694 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00129934
54 0.00517439 -0.00675866 0.01610039 -0.01608507 0.00000000
55 0.04557187 -0.06779910 0.22792045 -0.22811224 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00714356
58 0.04557187 -0.06779910 0.22792045 -0.22811224 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00857581
60 0.04907262 -0.06870685 0.24162091 -0.23510231 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.50557949
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27143434
63 0.00487791 0.00930879 0.07313137 0.03193832 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.22610202
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.22597418
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.60694564
68 0.00487791 0.00930879 0.07313137 0.03193832 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27128086
70 0.00948645 0.01977557 0.15555692 0.06860499 0.00000000
6 7 8 9 10
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2 0.00000000 0.10281100 0.00000000 0.00000000 0.03260430
3 0.00000000 -0.64711260 0.00000000 0.00000000 -0.52945974
4 0.00000000 0.28737904 0.00000000 0.00000000 0.75711282
5 0.41526758 0.00000000 -0.32786926 0.46695408 0.00000000
6 0.34591363 0.00000000 0.46695408 0.32786926 0.00000000
7 0.00000000 0.47150221 0.00000000 0.00000000 0.67696210
8 -1.51198548 0.00000000 1.19492844 -1.70182687 0.00000000
9 -1.25946839 0.00000000 -1.70182687 -1.19492844 0.00000000
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12 0.66018051 0.00000000 0.95047263 0.66736917 0.00000000
13 0.00000000 0.90642208 0.00000000 0.00000000 1.63435548
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18 -0.00108234 0.00000000 0.00214001 0.00150260 0.00000000
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25 0.00000000 0.03795426 0.00000000 0.00000000 0.04294393
26 0.60694554 0.00000000 -0.47669981 0.67891978 0.00000000
27 0.22610198 0.00000000 0.30362215 0.21318664 0.00000000
28 0.00000000 0.31117523 0.00000000 0.00000000 0.43054786
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.27128082 0.00000000 -0.21315182 0.30357257 0.00000000
32 0.50557940 0.00000000 0.67891978 0.47669981 0.00000000
33 0.00000000 0.31117523 0.00000000 0.00000000 0.43054786
34 0.22597414 0.00000000 0.30357257 0.21315182 0.00000000
35 0.00000000 0.68328028 0.00000000 0.00000000 0.97885116
36 0.00000000 -0.06919514 0.00000000 0.00000000 -0.27524528
37 0.00000000 0.10281103 0.00000000 0.00000000 -0.03260429
38 0.00000000 -0.64711276 0.00000000 0.00000000 0.52945966
39 0.00000000 0.28737916 0.00000000 0.00000000 -0.75711273
40 0.41526765 0.00000000 0.32786925 -0.46695407 0.00000000
41 0.34591369 0.00000000 -0.46695407 -0.32786925 0.00000000
42 0.00000000 -0.47150233 0.00000000 0.00000000 0.67696209
43 -1.51198574 0.00000000 -1.19492842 1.70182684 0.00000000
44 -1.25946860 0.00000000 1.70182684 1.19492842 0.00000000
45 0.00000000 1.70129529 0.00000000 0.00000000 -2.49405398
46 0.79254350 0.00000000 0.66736913 -0.95047258 0.00000000
47 0.66018060 0.00000000 -0.95047258 -0.66736913 0.00000000
48 0.00000000 -0.90642232 0.00000000 0.00000000 1.63435543
49 0.00000000 0.00090041 0.00000000 0.00000000 -0.00547597
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00129934 0.00000000 -0.00150260 0.00214002 0.00000000
52 0.00000000 0.00090041 0.00000000 0.00000000 -0.00547597
53 0.00108234 0.00000000 0.00214002 0.00150260 0.00000000
54 0.00000000 0.01182990 0.00000000 0.00000000 -0.00416290
55 0.00000000 0.08437722 0.00000000 0.00000000 -0.05614588
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00857581 0.00000000 0.00890074 -0.01267650 0.00000000
58 0.00000000 0.08437722 0.00000000 0.00000000 -0.05614588
59 -0.00714356 0.00000000 -0.01267650 -0.00890074 0.00000000
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61 0.60694564 0.00000000 0.47669980 -0.67891976 0.00000000
62 0.22610202 0.00000000 -0.30362215 -0.21318663 0.00000000
63 0.00000000 -0.31117531 0.00000000 0.00000000 0.43054785
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11 12 13 14 15
1 -2.09647236 -2.05409586 -0.54583920 0.00000000 0.00000000
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36 -2.09647062 2.05409765 -0.54583942 0.00000000 0.00000000
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16 17 18 19 20
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21 22 23 24 25
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61 62 63 64 65
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2 -1.73525361 0.00000000 0.00000000 2.11760392 1.74770978
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60 0.43738795 0.00000000 0.00000000 0.62825005 -0.54444917
61 0.00000000 1.06818871 3.37987977 -0.00000000 0.00000000
62 0.00000000 1.51152818 -0.47770851 0.00000000 0.00000000
63 1.13943701 0.00000000 0.00000000 -0.32238286 1.04548176
64 0.00000000 0.47770851 1.51152818 -0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.47714882 1.50975727 -0.00000000 0.00000000
67 0.00000000 3.37987977 -1.06818871 0.00000000 0.00000000
68 1.13943701 0.00000000 0.00000000 -0.32238286 1.04548176
69 0.00000000 1.50975727 -0.47714882 0.00000000 0.00000000
70 2.61785199 0.00000000 0.00000000 -0.69432001 2.37582609
66 67 68 69 70
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2 0.00000000 0.00000000 0.25841705 -26.07364182 26.64049592
3 0.00000000 0.00000000 0.91948409 -31.62784892 32.84296669
4 0.00000000 0.00000000 0.54614481 -15.17819268 15.37872161
5 0.33073534 0.95963759 0.00000000 0.00000000 0.00000000
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26 1.19383643 3.46394891 0.00000000 0.00000000 0.00000000
27 -1.54912504 0.53389988 0.00000000 0.00000000 0.00000000
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31 0.53593053 1.55501703 0.00000000 0.00000000 0.00000000
32 -3.46394891 1.19383643 0.00000000 0.00000000 0.00000000
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34 -1.55501703 0.53593053 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 4.01113336 0.06033875 0.19383884
36 0.00000000 0.00000000 1.49992642 53.74074925 55.23898544
37 0.00000000 0.00000000 -0.25841738 -26.07363848 -26.64049918
38 0.00000000 0.00000000 -0.91948498 -31.62784481 -32.84297064
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41 0.95964060 -0.33073637 0.00000000 0.00000000 0.00000000
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43 2.14380128 6.22029779 0.00000000 0.00000000 0.00000000
44 -6.22029779 2.14380128 0.00000000 0.00000000 0.00000000
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46 -0.16955648 -0.49197274 0.00000000 0.00000000 0.00000000
47 0.49197274 -0.16955648 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.70327678 -0.03104308 0.11879675
49 0.00000000 0.00000000 -0.07463269 3.47996456 3.55614076
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00567458 -0.01646494 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.07463269 3.47996456 3.55614076
53 0.01646494 -0.00567458 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.16955508 3.50863303 3.55828409
55 0.00000000 0.00000000 0.06739690 3.25160583 3.40335633
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00689159 0.01999613 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.06739690 3.25160583 3.40335633
59 -0.01999613 0.00689159 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.11276350 3.25071840 3.34482986
61 -1.19384038 -3.46396038 0.00000000 0.00000000 0.00000000
62 1.54913018 -0.53390165 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.83178685 -0.04820237 0.09962454
64 -0.53390165 -1.54913018 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.53593230 -1.55502215 0.00000000 0.00000000 0.00000000
67 3.46396038 -1.19384038 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.83178685 -0.04820237 0.09962454
69 1.55502215 -0.53593230 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.01113510 -0.06033876 0.19383884
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.54661668
2 -0.45571064
3 0.24210361
4 0.25853017
5 0.42059934
6 0.42059934
7 0.43825341
8 0.54765504
9 0.54765504
10 0.78586596
11 1.10125816
12 1.17561039
13 1.74196968
14 1.79797918
15 1.79797918
16 1.84687229
17 1.84687229
18 1.94067932
19 1.96794450
20 1.96794450
21 2.05113000
22 2.05113000
23 2.05830678
24 2.08483752
25 2.08483752
26 2.24825906
27 2.24825906
28 2.75349827
29 3.07108761
30 3.09300879
31 4.30616992
32 4.40951675
33 4.40951675
34 4.47791624
35 4.47791624
36 4.75469969
37 6.02956841
38 6.03690195
39 6.03690195
40 6.05266860
41 6.05266860
42 6.05634309
43 6.05634309
44 6.05666373
45 6.05666373
46 6.05903238
47 6.05903238
48 6.08528637
49 6.08528637
50 6.17585534
51 8.04871374
52 8.04871374
53 8.04904198
54 8.11233560
55 8.11233560
56 8.13522854
57 8.13522854
58 8.24230609
59 8.24230609
60 8.65962783
61 9.60517674
62 9.67064178
63 9.68650095
64 9.68650095
65 9.69158892
66 9.73117999
67 9.73117999
68 9.92814616
69 22.19589694
70 23.01244305
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01770881
2 0.09946314
3 0.33675433
4 0.37320881
5 0.48815086
6 0.48815086
7 0.53321743
8 0.61543487
9 0.61543487
10 0.84855473
11 1.20893834
12 1.26207542
13 1.79215022
14 1.86914790
15 1.86914790
16 1.91509471
17 1.91509471
18 2.01343863
19 2.01496313
20 2.01496313
21 2.09660471
22 2.09660471
23 2.11833539
24 2.13011465
25 2.13011465
26 2.29330505
27 2.29330505
28 2.79612764
29 3.14690041
30 3.16837393
31 4.35682469
32 4.45891702
33 4.45891702
34 4.52660188
35 4.52660188
36 4.80122525
37 6.06244299
38 6.06955323
39 6.06955323
40 6.08500702
41 6.08500702
42 6.08859173
43 6.08859173
44 6.08890531
45 6.08890531
46 6.09124067
47 6.09124067
48 6.11733928
49 6.11733928
50 6.20822920
51 8.09439007
52 8.09439007
53 8.09480689
54 8.15748549
55 8.15748549
56 8.18018898
57 8.18018898
58 8.28652433
59 8.28652433
60 8.70112273
61 9.65970935
62 9.73067643
63 9.73067643
64 9.73304659
65 9.74496062
66 9.77487520
67 9.77487520
68 9.97051824
69 22.20833454
70 23.02504155
Total CPU time for UHF = 1.269 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.121 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 | 0.714274 | 19.436384 |
| 2 | 0.732619 | 19.935580 |
| 3 | 0.818598 | 22.275178 |
| 4 | 0.826954 | 22.502555 |
| 5 | 0.898510 | 24.449713 |
| 6 | 0.898510 | 24.449713 |
| 7 | 0.933083 | 25.390486 |
| 8 | 0.983374 | 26.758968 |
| 9 | 0.983374 | 26.758968 |
| 10 | 1.027919 | 27.971096 |
| 11 | 1.063319 | 28.934396 |
| 12 | 1.063319 | 28.934396 |
| 13 | 1.125389 | 30.623387 |
| 14 | 1.125389 | 30.623387 |
| 15 | 1.280097 | 34.833219 |
| 16 | 1.358597 | 36.969296 |
| 17 | 1.596101 | 43.432121 |
| 18 | 1.641024 | 44.654531 |
| 19 | 1.716097 | 46.697370 |
| 20 | 1.763525 | 47.987966 |
-------------------------------------------------------------
*** 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| -14.874197 0.481881| 0.124055 -0.870425| 0.960755 0.979983| -14.755011 -0.371120|
| 2| -12.400518 2.706530| 0.001961 -0.776898| 0.964707 0.981789| -12.398627 1.943780|
| 3| 6.587975 9.163552| -0.155367 -0.856581| 0.994281 0.973896| 6.433497 8.329331|
| 4| 7.034964 10.155529| -0.136626 -1.099907| 0.994797 0.966129| 6.899049 9.092878|
| 5| 11.445091 13.283262| -0.323602 -0.606791| 0.989380 0.978602| 11.124926 12.689455|
| 6| 11.445091 13.283262| -0.323602 -0.606791| 0.989380 0.978602| 11.124926 12.689455|
| 7| 11.925483 14.509585| -0.429663 -0.823855| 0.986138 0.970774| 11.501775 13.709808|
| 8| 14.902453 16.746836| -0.352636 -0.666386| 0.988550 0.972266| 14.553855 16.098932|
| 9| 14.902453 16.746836| -0.352636 -0.666386| 0.988550 0.972266| 14.553855 16.098932|
| 10| 21.384502 23.090350| -0.487785 -0.383518| 0.980334 0.317974| 20.906310 22.968401|
| 11| 29.966761 32.896888| -0.432777 0.886288| 0.466487 0.112177| 29.764876 32.996309|
| 12| 31.989988 34.342821| -0.606276 -1.350136| 0.763640 0.241117| 31.527011 34.017281|
| 13| 47.401409 48.766891| 0.526987 -0.310242| 0.419924 0.272084| 47.622704 48.682479|
| 14| 48.925506 50.862105| -0.749165 -0.902081| 0.933339 0.915993| 48.226281 50.035806|
| 15| 48.925506 50.862105| -0.749165 -0.902081| 0.933339 0.915993| 48.226281 50.035806|
| 16| 50.255955 52.112382| -1.143531 -0.080004| 0.271077 0.187005| 49.945969 52.097420|
| 17| 50.255955 52.112382| -1.143531 -0.080004| 0.271077 0.187005| 49.945969 52.097420|
| 18| 52.808574 54.788456| -1.230518 -1.418355| 0.802531 0.799178| 51.821046 53.654938|
| 19| 53.550497 54.829939| 0.017708 0.088177| 0.730582 0.602353| 53.563435 54.883053|
| 20| 53.550497 54.829939| 0.017708 0.088177| 0.730582 0.602353| 53.563435 54.883053|
| 21| 55.814090 57.051520| -0.552192 -0.650798| 0.951458 0.946298| 55.288702 56.435671|
| 22| 55.814090 57.051520| -0.552192 -0.650798| 0.951458 0.946298| 55.288702 56.435671|
| 23| 56.009380 57.642842| -1.002724 -1.005419| 0.764875 0.822266| 55.242422 56.816121|
| 24| 56.731319 57.963372| -0.586291 -0.688482| 0.950414 0.944968| 56.174100 57.312778|
| 25| 56.731319 57.963372| -0.586291 -0.688482| 0.950414 0.944968| 56.174100 57.312778|
| 26| 61.178245 62.404009| -0.372979 -1.303341| 0.305463 0.519536| 61.064314 61.726877|
| 27| 61.178245 62.404009| -0.372979 -1.303341| 0.305463 0.519536| 61.064314 61.726877|
| 28| 74.926504 76.086509| -2.654339 -2.029739| 0.158235 0.276263| 74.506496 75.525768|
| 29| 83.568550 85.631522| 0.152156 0.397565| 0.429465 0.500449| 83.633896 85.830483|
| 30| 84.165056 86.215846| 0.139450 0.133612| 0.401621 0.554806| 84.221062 86.289975|
| 31| 117.176852 118.555238| -0.856741 -0.905748| 0.616464 0.624133| 116.648702 117.989931|
| 32| 119.989062 121.333312| -0.584486 -0.619729| 0.866052 0.829029| 119.482867 120.819539|
| 33| 119.989062 121.333312| -0.584486 -0.619729| 0.866052 0.829029| 119.482867 120.819539|
| 34| 121.850307 123.175111| -0.735796 -0.825233| 0.686817 0.779869| 121.344951 122.531538|
| 35| 121.850307 123.175111| -0.735796 -0.825233| 0.686817 0.779869| 121.344951 122.531538|
| 36| 129.381969 130.647994| -1.083552 -1.862952| 0.878877 0.216960| 128.429660 130.243808|
| 37| 164.072914 164.967476| -0.641450 -0.641808| 0.914082 0.864765| 163.486576 164.412463|
| 38| 164.272469 165.160956| -0.719576 -0.752592| 0.948163 0.953132| 163.590194 164.443636|
| 39| 164.272469 165.160956| -0.719576 -0.752592| 0.948163 0.953132| 163.590194 164.443636|
| 40| 164.701502 165.581475| -0.783388 -0.822598| 0.959025 0.956807| 163.950213 164.794408|
| 41| 164.701502 165.581475| -0.783388 -0.822598| 0.959025 0.956807| 163.950213 164.794408|
| 42| 164.801490 165.679020| -0.783079 -0.822920| 0.959829 0.957598| 164.049868 164.890993|
| 43| 164.801490 165.679020| -0.783079 -0.822920| 0.959829 0.957598| 164.049868 164.890993|
| 44| 164.810215 165.687553| -0.783094 -0.822925| 0.959796 0.957565| 164.058605 164.899549|
| 45| 164.810215 165.687553| -0.783094 -0.822925| 0.959796 0.957565| 164.058605 164.899549|
| 46| 164.874669 165.751101| -0.790396 -0.829548| 0.958470 0.956241| 164.117098 164.957854|
| 47| 164.874669 165.751101| -0.790396 -0.829548| 0.958470 0.956241| 164.117098 164.957854|
| 48| 165.589077 166.461281| -0.788201 -0.824660| 0.952029 0.949984| 164.838686 165.677867|
| 49| 165.589077 166.461281| -0.788201 -0.824660| 0.952029 0.949984| 164.838686 165.677867|
| 50| 168.053584 168.934521| -0.841845 -0.870968| 0.934288 0.926853| 167.267059 168.127262|
| 51| 219.016657 220.259573| -1.899534 -1.981367| 0.881298 0.872189| 217.342602 218.531447|
| 52| 219.016657 220.259573| -1.899534 -1.981367| 0.881298 0.872189| 217.342602 218.531447|
| 53| 219.025588 220.270915| -1.596450 -1.677168| 0.838163 0.836650| 217.687503 218.867713|
| 54| 220.747896 221.976487| -2.180155 -2.277099| 0.869414 0.862277| 218.852439 220.012996|
| 55| 220.747896 221.976487| -2.180155 -2.277099| 0.869414 0.862277| 218.852439 220.012996|
| 56| 221.370844 222.594280| -2.264059 -2.366316| 0.858240 0.849805| 219.427739 220.583372|
| 57| 221.370844 222.594280| -2.264059 -2.366316| 0.858240 0.849805| 219.427739 220.583372|
| 58| 224.284573 225.487812| -3.068204 -2.272746| 0.349095 0.250980| 223.213479 224.917399|
| 59| 224.284573 225.487812| -3.068204 -2.272746| 0.349095 0.250980| 223.213479 224.917399|
| 60| 235.640476 236.769609| -2.123003 -2.465438| 0.465994 0.383339| 234.651168 235.824512|
| 61| 261.370172 262.854080| -2.052138 -2.076211| 0.756620 0.809701| 259.817484 261.172970|
| 62| 263.151566 264.785192| -2.750898 -1.730609| 0.812559 0.907579| 260.916299 263.214528|
| 63| 263.583117 264.785192| -1.660825 -1.730609| 0.916591 0.907579| 262.060819 263.214528|
| 64| 263.583117 264.849688| -1.660825 -2.840903| 0.916591 0.710477| 262.060819 262.831293|
| 65| 263.721567 265.173885| -2.150879 -2.354168| 0.785170 0.829386| 262.032761 263.221371|
| 66| 264.798895 265.987902| -1.629584 -1.718105| 0.630275 0.691923| 263.771810 264.799107|
| 67| 264.798895 265.987902| -1.629584 -1.718105| 0.630275 0.691923| 263.771810 264.799107|
| 68| 270.158618 271.311621| -2.054065 -2.171467| 0.620941 0.585183| 268.883164 270.040915|
| 69| 603.981120 604.319564| -0.803278 -0.805945| 0.974506 0.974303| 603.198321 603.534329|
| 70| 626.200471 626.543294| -8.044998 -8.138812| 0.044288 0.043408| 625.844172 626.190005|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.371120 eV
UG0W0 HOMO-LUMO gap : -0.371120 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.021901 au
RPA@UG0W0 correlation energy: -0.028884 au
GM@UG0W0 total energy : -1.048263 au
GM@UG0W0 correlation energy: -0.055246 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.003282 | 0.089306 |
| 2 | 0.024787 | 0.674481 |
| 3 | 0.299487 | 8.149464 |
| 4 | 0.326032 | 8.871771 |
| 5 | 0.440815 | 11.995192 |
| 6 | 0.448091 | 12.193173 |
| 7 | 0.559508 | 15.224995 |
| 8 | 0.559508 | 15.224995 |
| 9 | 0.598957 | 16.298456 |
| 10 | 0.598957 | 16.298456 |
| 11 | 0.608796 | 16.566179 |
| 12 | 0.614062 | 16.709487 |
| 13 | 0.637376 | 17.343896 |
| 14 | 0.685562 | 18.655088 |
| 15 | 0.805339 | 21.914402 |
| 16 | 0.805339 | 21.914402 |
| 17 | 0.851212 | 23.162647 |
| 18 | 0.851212 | 23.162647 |
| 19 | 0.998331 | 27.165963 |
| 20 | 1.075794 | 29.273848 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.089306 eV f = 0.0000 <S**2> = 0.0074
-------------------------------------------------------------
1A -> 2B = 0.423815
1A -> 4B = -0.244993
2A -> 1B = -0.823107
2A -> 3B = 0.267810
-------------------------------------------------------------
Excitation n. 2: 0.674481 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.668197
1A -> 3B = -0.243392
2A -> 2B = -0.617442
2A -> 4B = 0.318942
-------------------------------------------------------------
Excitation n. 3: 8.149464 eV f = 0.0000 <S**2> = 0.1646
-------------------------------------------------------------
1A -> 1B = 0.678540
1A -> 7B = 0.142279
2A -> 2B = 0.707856
-------------------------------------------------------------
Excitation n. 4: 8.871771 eV f = 0.0000 <S**2> = 0.1977
-------------------------------------------------------------
1A -> 2B = -0.771563
1A -> 4B = 0.254534
2A -> 1B = -0.534824
2A -> 3B = -0.126769
2A -> 7B = -0.184572
-------------------------------------------------------------
Excitation n. 5: 11.995192 eV f = 0.0000 <S**2> = 0.9632
-------------------------------------------------------------
1A -> 2B = 0.369792
1A -> 4B = 0.366692
2A -> 1B = -0.188452
2A -> 3B = -0.817179
-------------------------------------------------------------
Excitation n. 6: 12.193173 eV f = 0.0000 <S**2> = 0.9883
-------------------------------------------------------------
1A -> 1B = -0.283212
1A -> 3B = -0.519685
2A -> 2B = 0.296393
2A -> 4B = 0.735694
-------------------------------------------------------------
Excitation n. 7: 15.224995 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.369519
2A -> 5B = 0.926153
-------------------------------------------------------------
Excitation n. 8: 15.224995 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.369519
2A -> 6B = 0.926153
-------------------------------------------------------------
Excitation n. 9: 16.298456 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.760518
1A -> 6B = -0.174054
2A -> 8B = -0.592336
2A -> 9B = 0.188018
-------------------------------------------------------------
Excitation n. 10: 16.298456 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.174054
1A -> 6B = 0.760518
2A -> 8B = -0.188018
2A -> 9B = -0.592336
-------------------------------------------------------------
Excitation n. 11: 16.566179 eV f = 0.0000 <S**2> = 0.9884
-------------------------------------------------------------
1A -> 2B = -0.276512
1A -> 4B = -0.302958
1A -> 10B = -0.157913
2A -> 3B = -0.143389
2A -> 7B = 0.882309
-------------------------------------------------------------
Excitation n. 12: 16.709487 eV f = 0.0000 <S**2> = 0.9415
-------------------------------------------------------------
1A -> 1B = -0.109581
1A -> 3B = -0.777817
1A -> 7B = 0.247768
2A -> 2B = -0.120576
2A -> 4B = -0.550469
-------------------------------------------------------------
Excitation n. 13: 17.343896 eV f = 0.0000 <S**2> = 0.8587
-------------------------------------------------------------
1A -> 2B = -0.106441
1A -> 4B = -0.791000
1A -> 10B = 0.130287
2A -> 3B = -0.463577
2A -> 7B = -0.358835
-------------------------------------------------------------
Excitation n. 14: 18.655088 eV f = 0.0000 <S**2> = 0.9231
-------------------------------------------------------------
1A -> 3B = 0.216900
1A -> 7B = 0.907868
2A -> 2B = -0.121727
2A -> 4B = 0.162343
2A -> 10B = -0.284631
-------------------------------------------------------------
Excitation n. 15: 21.914402 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.610257
1A -> 6B = 0.129417
2A -> 8B = -0.747826
2A -> 9B = 0.224257
-------------------------------------------------------------
Excitation n. 16: 21.914402 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.129417
1A -> 6B = -0.610257
2A -> 8B = -0.224257
2A -> 9B = -0.747826
-------------------------------------------------------------
Excitation n. 17: 23.162647 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.875911
1A -> 9B = 0.299868
2A -> 5B = 0.362876
-------------------------------------------------------------
Excitation n. 18: 23.162647 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.299868
1A -> 9B = 0.875911
2A -> 6B = 0.362876
-------------------------------------------------------------
Excitation n. 19: 27.165963 eV f = 0.0000 <S**2> = 0.9988
-------------------------------------------------------------
1A -> 7B = 0.282249
1A -> 11B = 0.115475
2A -> 10B = 0.945219
-------------------------------------------------------------
Excitation n. 20: 29.273848 eV f = 0.0000 <S**2> = 0.9986
-------------------------------------------------------------
1A -> 4B = 0.100084
1A -> 10B = 0.958486
2A -> 7B = 0.188527
2A -> 11B = 0.166933
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 = -0.9930172484
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.495 seconds
Total CPU time for QuAcK = 18.008 seconds
Reference in New Issue Copy Permalink