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sfBSE/output/H2/BSE/h2_bse_60.out

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BSE output H2
2021-01-18 09:35:59 +01:00
209 significant shell pairs computed in 0.000137 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.033047 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.5195551328
------------------
Nuclear repulsion energy = 0.1533846987
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.898 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7932200678 | -0.3930365101 | 1.000000 |
| 2 | -0.8678732227 | -0.4125953165 | 0.088363 |
| 3 | -0.9627967923 | -0.5279009066 | 0.069715 |
| 4 | -0.9947581380 | -0.5901754052 | 0.024963 |
| 5 | -0.9992711583 | -0.6116191846 | 0.008134 |
| 6 | -0.9998374025 | -0.6196164300 | 0.003354 |
| 7 | -0.9999126004 | -0.6227594270 | 0.001361 |
| 8 | -0.9999232401 | -0.6240105403 | 0.000548 |
| 9 | -0.9999248119 | -0.6245090541 | 0.000219 |
| 10 | -0.9999250501 | -0.6247073836 | 0.000088 |
| 11 | -0.9999250867 | -0.6247861498 | 0.000035 |
| 12 | -0.9999250923 | -0.6248173864 | 0.000014 |
| 13 | -0.9999250932 | -0.6248297602 | 0.000005 |
| 14 | -0.9999250933 | -0.6248346578 | 0.000002 |
| 15 | -0.9999250933 | -0.6248365951 | 0.000001 |
| 16 | -0.9999250934 | -0.6248373611 | 0.000000 |
| 17 | -0.9999250934 | -0.6248376639 | 0.000000 |
| 18 | -0.9999250934 | -0.6248377835 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3067484999 au
One-electron a energy: -0.6533742499 au
One-electron b energy: -0.6533742499 au
Kinetic energy: 0.9995207376 au
Kinetic a energy: 0.4997603688 au
Kinetic b energy: 0.4997603688 au
Potential energy: -2.3062692375 au
Potential a energy: -1.1531346187 au
Potential b energy: -1.1531346187 au
-------------------------------------------------
Two-electron energy: 0.1534387078 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1534387078 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7782764913 au
Hartree aa energy: 0.3124188918 au
Hartree ab energy: 0.1534387078 au
Hartree bb energy: 0.3124188918 au
Exchange energy: -0.6248377835 au
Exchange a energy: -0.3124188918 au
Exchange b energy: -0.3124188918 au
-------------------------------------------------
Electronic energy: -1.1533097921 au
Nuclear repulsion: 0.1533846987 au
UHF energy: -0.9999250934 au
-------------------------------------------------
UHF HOMO a energy: -13.603939 eV
UHF LUMO a energy: 1.260803 eV
UHF HOMOa-LUMOa gap: 14.864742 eV
-------------------------------------------------
UHF HOMO b energy: -13.603939 eV
UHF LUMO b energy: 1.260803 eV
UHF HOMOb-LUMOb gap : 14.864742 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.234849
<S**2> (exact) : 0.000000
<S**2> : 0.998637
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.01074270 0.05246394 -0.05892055 0.05597949 -0.04894127
2 -0.00495801 -0.00465426 -0.23603533 0.05429744 -0.00504775
3 -0.00767783 0.09782121 2.54699832 -0.44636508 0.18894691
4 -0.00266014 -0.05204715 -1.99255919 0.38908426 -0.07408691
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00000249 -0.01517662 0.01129380 -0.15723017 0.63687781
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00001095 0.05320185 -0.04059838 0.56524400 -2.30196204
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00001304 -0.03572720 0.02087947 -0.33232146 1.24676762
14 0.00072139 -0.00119805 -0.02331389 0.00309679 -0.00258860
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00072139 -0.00119805 -0.02331389 0.00309679 -0.00258860
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00072097 -0.00123564 -0.02331997 0.00331129 -0.00419286
20 0.00095043 -0.01066588 -0.26884426 0.04680805 -0.02710125
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00095043 -0.01066588 -0.26884426 0.04680805 -0.02710125
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00095412 -0.01137276 -0.26865915 0.04392757 -0.02101129
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00000224 -0.00974202 0.00741189 -0.10205376 0.41548092
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00000224 -0.00974202 0.00741189 -0.10205376 0.41548092
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00000441 -0.02172509 0.01655359 -0.22800870 0.92964464
36 0.00553746 -0.72240476 0.11275720 0.05367958 -0.06888463
37 -0.00024158 -0.01994424 -0.00165353 -0.35212777 -0.10115134
38 -0.00345453 0.77212958 0.00791169 2.87558990 0.96807504
39 0.00055946 -0.86795121 0.12699812 -1.78142080 -0.61034765
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00004597 -0.00041787 0.04827643 0.02040596 -0.48217338
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00009016 0.00153333 -0.17442628 -0.07467424 1.75679615
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00001313 -0.00004647 0.10216687 0.02450728 -0.84612126
49 0.00002892 -0.00881008 -0.00065928 -0.02423200 -0.00822489
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00002892 -0.00881008 -0.00065928 -0.02423200 -0.00822489
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00006603 -0.00880665 -0.00079604 -0.02371100 -0.01113804
55 0.00031016 -0.07810116 -0.00372777 -0.31109966 -0.11100558
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00031016 -0.07810116 -0.00372777 -0.31109966 -0.11100558
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00023168 -0.07813605 -0.00460304 -0.31290138 -0.09889432
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00001294 -0.00029771 0.03126644 0.01358141 -0.31621605
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00001294 -0.00029771 0.03126644 0.01358141 -0.31621605
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00003600 -0.00066524 0.06964087 0.03058897 -0.70795201
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02865189
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02951969
3 0.00000000 0.00000000 0.00000000 0.00000000 0.41660376
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46012156
5 0.41506184 0.59887630 0.05711220 -0.01374191 0.00000000
6 -0.59887630 0.41506184 -0.01374191 -0.05711220 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.29458500
8 -1.49831118 -2.16185389 -0.20548747 0.04944284 0.00000000
9 2.16185389 -1.49831118 0.04944284 0.20548747 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.05740347
11 0.84915925 1.22521827 0.13756706 -0.03310035 0.00000000
12 -1.22521827 0.84915925 -0.03310035 -0.13756706 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.75845125
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183668
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00002030 -0.00002929 0.00036723 -0.00008836 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183668
18 0.00002929 -0.00002030 -0.00008836 -0.00036723 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00599114
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.04310831
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00008488 0.00012247 -0.00157551 0.00037909 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.04310831
24 -0.00012247 0.00008488 0.00037909 0.00157551 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02413255
26 0.60408103 0.87160461 0.08216926 -0.01977095 0.00000000
27 -0.38979343 0.27015325 -0.00884184 -0.03674721 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.18904367
29 0.27015325 0.38979343 0.03674721 -0.00884184 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.27015934 0.38980222 0.03664388 -0.00881697 0.00000000
32 -0.87160461 0.60408103 -0.01977095 -0.08216926 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.18904367
34 -0.38980222 0.27015934 -0.00881697 -0.03664388 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.42164781
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02126136
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05960549
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.51053392
39 0.00000000 0.00000000 0.00000000 0.00000000 0.45102387
40 0.05081549 0.07331967 -0.76874664 0.18497001 0.00000000
41 -0.07331967 0.05081549 0.18497001 0.76874664 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.61372478
43 -0.18506957 -0.26702956 2.79999558 -0.67371379 0.00000000
44 0.26702956 -0.18506957 -0.67371379 -2.79999558 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.23490223
46 0.08910342 0.12856380 -1.49977431 0.36086437 0.00000000
47 -0.12856380 0.08910342 0.36086437 1.49977431 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.29383769
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00238479
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00019496 0.00028130 0.00003177 -0.00000765 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00238479
53 -0.00028130 0.00019496 -0.00000765 -0.00003177 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00510554
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05162619
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00080309 -0.00115874 -0.00013417 0.00003228 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05162619
59 0.00115874 -0.00080309 0.00003228 0.00013417 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03940190
61 0.07460644 0.10764668 -1.12131753 0.26980296 0.00000000
62 -0.04814106 0.03336501 0.12065955 0.50146845 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.39860500
64 0.03336501 0.04814106 -0.50146845 0.12065955 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.03342000 0.04822040 -0.50146035 0.12065760 0.00000000
67 -0.10764668 0.07460644 0.26980296 1.12131753 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.39860500
69 -0.04822040 0.03342000 0.12065760 0.50146035 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.89066125
11 12 13 14 15
1 2.91285535 0.00636371 0.04432355 0.00000000 0.00000000
2 1.32305810 -0.04637725 -0.02455033 0.00000000 0.00000000
3 -6.85170128 0.10473850 -0.07589266 0.00000000 0.00000000
4 0.76860611 -0.14071007 0.02146285 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 2.14754828 -0.60352358
6 0.00000000 0.00000000 0.00000000 -0.60352358 -2.14754828
7 -0.02983021 -0.05779263 -1.84668473 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -8.15428039 2.29159015
9 0.00000000 0.00000000 0.00000000 2.29159015 8.15428039
10 0.11222610 0.20849358 7.00047542 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.55539481 -0.43711122
12 0.00000000 0.00000000 0.00000000 -0.43711122 -1.55539481
13 0.01193026 -0.11864473 -1.30437660 0.00000000 0.00000000
14 0.06054790 0.00265400 0.00023141 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00029590 0.00008316
17 0.06054790 0.00265400 0.00023141 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00008316 0.00029590
19 0.06200901 -0.00011185 0.00856037 0.00000000 0.00000000
20 0.98099780 -0.01207580 0.03318803 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00190587 -0.00053560
23 0.98099780 -0.01207580 0.03318803 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00053560 -0.00190587
25 0.97343485 0.00652128 -0.01872139 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 3.17380540 -0.89193170
27 0.00000000 0.00000000 0.00000000 -0.39888398 -1.41936893
28 -0.02051237 -0.03783743 -1.22196454 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.41936893 -0.39888398
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.41939389 -0.39889100
32 0.00000000 0.00000000 0.00000000 -0.89193170 -3.17380540
33 -0.02051237 -0.03783743 -1.22196454 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.39889100 -1.41939389
35 -0.04614011 -0.08475926 -2.73331750 0.00000000 0.00000000
36 0.09233758 3.00413521 0.08731248 0.00000000 0.00000000
37 -0.00793567 1.29856578 0.01143237 0.00000000 0.00000000
38 -0.08615048 -6.75741915 -0.26013212 0.00000000 0.00000000
39 -0.13327886 0.63397738 0.11235051 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.31170615 -0.08759850
41 0.00000000 0.00000000 0.00000000 -0.08759850 -0.31170615
42 0.07674997 0.02561167 1.26420969 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.17332588 0.32973872
44 0.00000000 0.00000000 0.00000000 0.32973872 1.17332588
45 -0.27949149 -0.09536472 -4.75444926 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.20536624 -0.05771389
47 0.00000000 0.00000000 0.00000000 -0.05771389 -0.20536624
48 0.14729976 -0.01456515 0.80261598 0.00000000 0.00000000
49 0.00419062 0.06291613 -0.00116332 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00189283 -0.00053194
52 0.00419062 0.06291613 -0.00116332 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00053194 -0.00189283
54 0.00199592 0.06436725 0.01430998 0.00000000 0.00000000
55 0.01740294 1.01129568 0.06803890 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.01163478 0.00326971
58 0.01740294 1.01129568 0.06803890 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00326971 0.01163478
60 0.03179389 1.00372526 -0.02590029 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.46166556 -0.12974146
62 0.00000000 0.00000000 0.00000000 -0.05802215 -0.20646312
63 0.05029318 0.01764183 0.83788053 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.20646312 -0.05802215
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.20664362 -0.05807287
67 0.00000000 0.00000000 0.00000000 -0.12974146 -0.46166556
68 0.05029318 0.01764183 0.83788053 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.05807287 -0.20664362
70 0.11265831 0.03968443 1.87522665 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.09394031 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.06807639 0.00000000 0.00000000
3 0.00000000 0.00000000 0.39184519 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.19500923 0.00000000 0.00000000
5 0.10369345 0.30076446 0.00000000 0.00000000 0.00000000
6 -0.30076446 0.10369345 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.22800254 0.00000000 0.00000000
8 -0.39537576 -1.14679350 0.00000000 0.00000000 0.00000000
9 1.14679350 -0.39537576 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 4.69643024 0.00000000 0.00000000
11 0.07919589 0.22970889 0.00000000 0.00000000 0.00000000
12 -0.22970889 0.07919589 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.99410085 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01761919 0.12726048 0.00005885
15 0.00000000 0.00000000 0.00000000 0.00006796 -0.14694775
16 0.00100910 0.00292690 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.01761919 -0.12726048 -0.00005885
18 -0.00292690 0.00100910 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.04322078 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.18749979 -0.93425016 -0.00043205
21 0.00000000 0.00000000 0.00000000 -0.00049888 1.07877916
22 -0.00670152 -0.01943785 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.18749979 0.93425016 0.00043205
24 0.01943785 -0.00670152 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.23485386 0.00000000 0.00000000
26 0.15273607 0.44301334 0.00000000 0.00000000 0.00000000
27 -0.19812159 0.06830565 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.80730464 0.00000281 0.00000000
29 0.06830565 0.19812159 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000324
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69 2.16325799 0.62690822 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.47209864 0.01655144 0.08735577
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.00553746 0.72240476 0.11275720 -0.05367958 0.06888463
2 0.00024158 0.01994424 -0.00165353 0.35212777 0.10115134
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.04960993
55 0.00000146 0.00005221 0.00000000 0.00000000 -0.00460384
56 0.00006029 -0.00000168 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00151696 -0.00002410 0.00000000
58 -0.00000146 -0.00005221 0.00000000 0.00000000 -0.00460384
59 0.00000000 0.00000000 -0.00002410 -0.00151696 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03232692
61 0.00000000 0.00000000 -0.00264816 0.00004207 0.00000000
62 0.00000000 0.00000000 0.00001882 0.00118429 0.00000000
63 -0.00000001 -0.00000022 0.00000000 0.00000000 -0.01233824
64 0.00000000 0.00000000 -0.00118429 0.00001882 0.00000000
65 -0.00000026 0.00000001 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00118931 0.00001889 0.00000000
67 0.00000000 0.00000000 0.00004207 0.00264816 0.00000000
68 0.00000001 0.00000022 0.00000000 0.00000000 -0.01233824
69 0.00000000 0.00000000 0.00001889 0.00118931 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02796291
61 62 63 64 65
1 2.22870593 2.46935217 0.00000000 -0.00000000 -14.44246744
2 -0.54417798 -0.55783186 -0.00000000 0.00000000 3.24709717
3 -1.43716600 -1.67127214 -0.00000000 0.00000000 9.54145617
4 -0.62220248 -0.61360566 -0.00000000 0.00000000 3.81869874
5 0.00000000 0.00000000 0.06587213 0.12496645 0.00000000
6 0.00000000 0.00000000 -0.12496645 0.06587213 0.00000000
7 -0.07835371 -0.61475038 0.00000000 0.00000000 -0.02197996
8 0.00000000 0.00000000 -0.45904717 -0.87086139 0.00000000
9 0.00000000 0.00000000 0.87086139 -0.45904717 0.00000000
10 0.51119532 4.38751722 0.00000000 0.00000000 0.14567910
11 0.00000000 0.00000000 0.03171909 0.06017450 0.00000000
12 0.00000000 0.00000000 -0.06017450 0.03171909 0.00000000
13 -0.05742915 -0.28635707 0.00000000 0.00000000 -0.01368325
14 -0.07728896 -0.08690964 0.00000000 0.00000000 0.57876142
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00078157 0.00148272 0.00000000
17 -0.07728896 -0.08690964 0.00000000 0.00000000 0.57876142
18 0.00000000 0.00000000 -0.00148272 0.00078157 0.00000000
19 -0.06581312 -0.10570698 0.00000000 0.00000000 0.57959211
20 0.14299402 0.15872416 0.00000000 0.00000000 -0.93932237
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.14299402 0.15872416 0.00000000 0.00000000 -0.93932237
24 0.00000000 0.00000000 0.00118249 -0.00062331 0.00000000
25 0.13091565 0.17434807 0.00000000 0.00000000 -0.94051249
26 0.00000000 0.00000000 0.26013448 0.49350282 0.00000000
27 0.00000000 0.00000000 -0.22070117 0.11633568 0.00000000
28 -0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
29 0.00000000 0.00000000 0.11633568 0.22070117 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.11622087 0.22048337 0.00000000
32 0.00000000 0.00000000 -0.49350282 0.26013448 0.00000000
33 -0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
34 0.00000000 0.00000000 -0.22048337 0.11622087 0.00000000
35 -0.28147143 -2.49894233 0.00000000 0.00000000 -0.08104570
36 14.61715674 -2.34577241 -0.00000000 0.00000000 1.53008233
37 -3.30628764 0.49650076 0.00000000 0.00000000 -0.31073216
38 -9.67678205 1.57657930 0.00000000 0.00000000 -1.04474885
39 -3.86081351 0.61316074 0.00000000 0.00000000 -0.37028406
40 0.00000000 0.00000000 0.63669656 1.20788120 0.00000000
41 0.00000000 0.00000000 -1.20788120 0.63669656 -0.00000000
42 0.16208691 1.10315869 0.00000000 0.00000000 0.26187076
43 0.00000000 0.00000000 -4.20669405 -7.98054672 0.00000000
44 0.00000000 0.00000000 7.98054672 -4.20669405 0.00000000
45 -1.14114728 -7.36813618 0.00000000 -0.00000000 -1.78599801
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47 0.00000000 0.00000000 -0.59049633 0.31126156 0.00000000
48 0.07796729 0.53986289 0.00000000 0.00000000 0.10744764
49 -0.57720022 0.10616288 0.00000000 0.00000000 -0.06896543
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00007699 -0.00014607 0.00000000
52 -0.57720022 0.10616288 0.00000000 0.00000000 -0.06896543
53 0.00000000 0.00000000 0.00014607 -0.00007699 0.00000000
54 -0.57944199 0.10290792 0.00000000 0.00000000 -0.08226672
55 0.95832263 -0.16033202 0.00000000 0.00000000 0.10062814
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00006213 0.00011787 0.00000000
58 0.95832263 -0.16033202 0.00000000 0.00000000 0.10062814
59 0.00000000 0.00000000 -0.00011787 0.00006213 0.00000000
60 0.95989058 -0.15842527 0.00000000 0.00000000 0.11432679
61 0.00000000 0.00000000 2.35866999 4.47464823 -0.00000000
62 0.00000000 0.00000000 -2.00112352 1.05482929 -0.00000000
63 0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
64 0.00000000 0.00000000 1.05482929 2.00112352 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 1.05481768 2.00110150 0.00000000
67 0.00000000 0.00000000 -4.47464823 2.35866999 -0.00000000
68 0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
69 0.00000000 0.00000000 -2.00110150 1.05481768 -0.00000000
70 0.64822430 4.14035877 0.00000000 0.00000000 1.01237631
66 67 68 69 70
1 0.00000000 0.00000000 -1.29745809 -52.87418959 55.48731527
2 0.00000000 0.00000000 0.24994411 25.64421087 -26.86315335
3 0.00000000 0.00000000 0.95908104 31.13371553 -32.79112692
4 0.00000000 0.00000000 0.27803681 14.91062615 -15.52096571
5 -1.16476562 0.68375488 0.00000000 0.00000000 0.00000000
6 0.68375488 1.16476562 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.25917336 -0.00535575 0.05565800
8 7.74319686 -4.54550556 0.00000000 0.00000000 0.00000000
9 -4.54550556 -7.74319686 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 8.04615574 0.02233568 -0.20631068
11 -0.57311323 0.33643590 0.00000000 0.00000000 0.00000000
12 0.33643590 0.57311323 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.63659053 0.02433119 0.06790363
14 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00018211 -0.00010690 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162
18 -0.00010690 -0.00018211 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.07009480 -3.43405783 3.58422951
20 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433
24 0.00008584 0.00014623 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.10941382 -3.18158093 3.37868417
26 -4.34311040 2.54954547 0.00000000 0.00000000 0.00000000
27 1.14019140 1.94229802 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182
29 -1.94229802 1.14019140 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.94232502 1.14020725 0.00000000 0.00000000 0.00000000
32 2.54954547 4.34311040 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182
34 1.14020725 1.94232502 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -4.47209864 -0.01655144 0.08735577
36 0.00000000 0.00000000 0.52565677 -54.99352383 -53.38399219
37 0.00000000 0.00000000 -0.08287860 26.67085244 25.84373709
38 0.00000000 0.00000000 -0.45568219 32.38702323 31.55322533
39 0.00000000 0.00000000 -0.06401276 15.50320190 14.92779771
40 0.14760172 -0.08664695 0.00000000 0.00000000 0.00000000
41 -0.08664695 -0.14760172 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.84246794 0.00751430 0.05541042
43 -0.93715648 0.55014099 0.00000000 0.00000000 0.00000000
44 0.55014099 0.93715648 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 5.14796172 -0.03031855 -0.20529356
46 0.07347999 -0.04313512 0.00000000 0.00000000 0.00000000
47 -0.04313512 -0.07347999 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.43437815 -0.02166702 0.06879997
49 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00137836 -0.00080914 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004
53 -0.00080914 -0.00137836 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.03922530 -3.57114074 -3.44785993
55 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00112020 0.00065759 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863
59 0.00065759 0.00112020 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.06228466 -3.31102882 -3.25242101
61 0.52060591 -0.30561241 0.00000000 0.00000000 0.00000000
62 -0.13667402 -0.23282204 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844
64 0.23282204 -0.13667402 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.23303206 -0.13679731 0.00000000 0.00000000 0.00000000
67 -0.30561241 -0.52060591 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844
69 -0.13679731 -0.23303206 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.83299997 0.01992261 0.08664827
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993554
2 0.04633365
3 0.24761370
4 0.35202321
5 0.46369767
6 0.47769482
7 0.47769482
8 0.54527617
9 0.54527617
10 0.60128732
11 1.12842976
12 1.22287609
13 1.78886544
14 1.82416819
15 1.82416819
16 1.89586702
17 1.89586702
18 1.96708578
19 2.06812718
20 2.06812718
21 2.06819543
22 2.06819543
23 2.07884221
24 2.11290331
25 2.11290331
26 2.11293678
27 2.11293678
28 2.12278406
29 3.05524889
30 3.13661485
31 4.39358351
32 4.42887787
33 4.42887787
34 4.48115452
35 4.48115452
36 4.56944984
37 6.05498165
38 6.05498165
39 6.05498281
40 6.05498281
41 6.05498350
42 6.05498350
43 6.05513480
44 6.08667993
45 6.08667993
46 6.08668004
47 6.08668004
48 6.08668048
49 6.08668048
50 6.08682730
51 8.12081162
52 8.12081162
53 8.12081851
54 8.12081851
55 8.12310637
56 8.16494729
57 8.16494729
58 8.16495269
59 8.16495269
60 8.16733405
61 9.63890908
62 9.68843379
63 9.69963493
64 9.69963493
65 9.70418104
66 9.74382463
67 9.74382463
68 9.78178481
69 22.28586142
70 22.59377119
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993554
2 0.04633365
3 0.24761370
4 0.35202321
5 0.46369767
6 0.47769482
7 0.47769482
8 0.54527617
9 0.54527617
10 0.60128732
11 1.12842976
12 1.22287609
13 1.78886544
14 1.82416819
15 1.82416819
16 1.89586702
17 1.89586702
18 1.96708578
19 2.06812718
20 2.06812718
21 2.06819543
22 2.06819543
23 2.07884221
24 2.11290331
25 2.11290331
26 2.11293678
27 2.11293678
28 2.12278406
29 3.05524889
30 3.13661485
31 4.39358351
32 4.42887787
33 4.42887787
34 4.48115452
35 4.48115452
36 4.56944984
37 6.05498165
38 6.05498165
39 6.05498281
40 6.05498281
41 6.05498350
42 6.05498350
43 6.05513480
44 6.08667993
45 6.08667993
46 6.08668004
47 6.08668004
48 6.08668048
49 6.08668048
50 6.08682730
51 8.12081162
52 8.12081162
53 8.12081851
54 8.12081851
55 8.12310637
56 8.16494729
57 8.16494729
58 8.16495269
59 8.16495269
60 8.16733405
61 9.63890908
62 9.68843379
63 9.69963493
64 9.69963493
65 9.70418104
66 9.74382463
67 9.74382463
68 9.78178481
69 22.28586142
70 22.59377119
Total CPU time for UHF = 1.556 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.551 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 | 0.548008 | 14.912070 |
| 2 | 0.548233 | 14.918176 |
| 3 | 0.791717 | 21.543714 |
| 4 | 0.791833 | 21.546861 |
| 5 | 0.856262 | 23.300088 |
| 6 | 0.857102 | 23.322943 |
| 7 | 0.994704 | 27.067283 |
| 8 | 1.004125 | 27.323627 |
| 9 | 1.033421 | 28.120815 |
| 10 | 1.033421 | 28.120815 |
| 11 | 1.039130 | 28.276180 |
| 12 | 1.039130 | 28.276180 |
| 13 | 1.050064 | 28.573708 |
| 14 | 1.050064 | 28.573708 |
| 15 | 1.050324 | 28.580777 |
| 16 | 1.050324 | 28.580777 |
| 17 | 1.126220 | 30.646019 |
| 18 | 1.127334 | 30.676323 |
| 19 | 1.704879 | 46.392126 |
| 20 | 1.705109 | 46.398374 |
-------------------------------------------------------------
*** 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| -13.603939 -13.603939| 0.019094 0.019094| 0.964064 0.964064| -13.585531 -13.585531|
| 2| 1.260803 1.260803| -0.749917 -0.749917| 0.982421 0.982421| 0.524069 0.524069|
| 3| 6.737912 6.737912| -0.187217 -0.187217| 0.993248 0.993248| 6.551959 6.551959|
| 4| 9.579039 9.579039| -0.939720 -0.939720| 0.970491 0.970491| 8.667049 8.667049|
| 5| 12.617856 12.617856| -0.375933 -0.375933| 0.986606 0.986606| 12.246959 12.246959|
| 6| 12.998738 12.998738| -0.290852 -0.290852| 0.990427 0.990427| 12.710670 12.710670|
| 7| 12.998738 12.998738| -0.290852 -0.290852| 0.990427 0.990427| 12.710670 12.710670|
| 8| 14.837720 14.837720| -0.570981 -0.570981| 0.978488 0.978488| 14.279022 14.279022|
| 9| 14.837720 14.837720| -0.570981 -0.570981| 0.978488 0.978488| 14.279022 14.279022|
| 10| 16.361861 16.361861| -0.506044 -0.506044| 0.751392 0.751392| 15.981624 15.981624|
| 11| 30.706138 30.706138| -0.491593 -0.491593| 0.798745 0.798745| 30.313480 30.313480|
| 12| 33.276153 33.276153| -0.518055 -0.518055| 0.539409 0.539409| 32.996710 32.996710|
| 13| 48.677508 48.677508| -0.726616 -0.726616| 0.911119 0.911119| 48.015474 48.015474|
| 14| 49.638145 49.638145| -0.845444 -0.845444| 0.947212 0.947212| 48.837329 48.837329|
| 15| 49.638145 49.638145| -0.845444 -0.845444| 0.947212 0.947212| 48.837329 48.837329|
| 16| 51.589169 51.589169| -1.043805 -1.043805| 0.932109 0.932109| 50.616230 50.616230|
| 17| 51.589169 51.589169| -1.043805 -1.043805| 0.932109 0.932109| 50.616230 50.616230|
| 18| 53.527131 53.527131| -1.115687 -1.115687| 0.828269 0.828269| 52.603041 52.603041|
| 19| 56.276607 56.276607| -0.563039 -0.563039| 0.955311 0.955311| 55.738729 55.738729|
| 20| 56.276607 56.276607| -0.563039 -0.563039| 0.955311 0.955311| 55.738729 55.738729|
| 21| 56.278464 56.278464| -0.545885 -0.545885| 0.951981 0.951981| 55.758792 55.758792|
| 22| 56.278464 56.278464| -0.545885 -0.545885| 0.951981 0.951981| 55.758792 55.758792|
| 23| 56.568178 56.568178| -0.617637 -0.617637| 0.928504 0.928504| 55.994700 55.994700|
| 24| 57.495028 57.495028| -0.662943 -0.662943| 0.950562 0.950562| 56.864859 56.864859|
| 25| 57.495028 57.495028| -0.662943 -0.662943| 0.950562 0.950562| 56.864859 56.864859|
| 26| 57.495938 57.495938| -0.648816 -0.648816| 0.946358 0.946358| 56.881926 56.881926|
| 27| 57.495938 57.495938| -0.648816 -0.648816| 0.946358 0.946358| 56.881926 56.881926|
| 28| 57.763897 57.763897| -0.716481 -0.716481| 0.886305 0.886305| 57.128876 57.128876|
| 29| 83.137557 83.137557| 0.219519 0.219519| 0.625080 0.625080| 83.274774 83.274774|
| 30| 85.351638 85.351638| 0.534569 0.534569| 0.554575 0.554575| 85.648096 85.648096|
| 31| 119.555497 119.555497| -0.562427 -0.562427| 0.875863 0.875863| 119.062888 119.062888|
| 32| 120.515905 120.515905| -0.741683 -0.741683| 0.704143 0.704143| 119.993654 119.993654|
| 33| 120.515905 120.515905| -0.741683 -0.741683| 0.704143 0.704143| 119.993654 119.993654|
| 34| 121.938426 121.938426| -0.768978 -0.768978| 0.869768 0.869768| 121.269593 121.269593|
| 35| 121.938426 121.938426| -0.768978 -0.768978| 0.869768 0.869768| 121.269593 121.269593|
| 36| 124.341063 124.341063| -0.839377 -0.839377| 0.905255 0.905255| 123.581213 123.581213|
| 37| 164.764443 164.764443| -0.770319 -0.770319| 0.959513 0.959513| 164.025312 164.025312|
| 38| 164.764443 164.764443| -0.770319 -0.770319| 0.959513 0.959513| 164.025312 164.025312|
| 39| 164.764474 164.764474| -0.769544 -0.769544| 0.959488 0.959488| 164.026106 164.026106|
| 40| 164.764474 164.764474| -0.769544 -0.769544| 0.959488 0.959488| 164.026106 164.026106|
| 41| 164.764493 164.764493| -0.768600 -0.768600| 0.959434 0.959434| 164.027072 164.027072|
| 42| 164.764493 164.764493| -0.768600 -0.768600| 0.959434 0.959434| 164.027072 164.027072|
| 43| 164.768610 164.768610| -0.768271 -0.768271| 0.959258 0.959258| 164.031640 164.031640|
| 44| 165.626997 165.626997| -0.807167 -0.807167| 0.956818 0.956818| 164.854685 164.854685|
| 45| 165.626997 165.626997| -0.807167 -0.807167| 0.956818 0.956818| 164.854685 164.854685|
| 46| 165.627000 165.627000| -0.808693 -0.808693| 0.957399 0.957399| 164.852759 164.852759|
| 47| 165.627000 165.627000| -0.808693 -0.808693| 0.957399 0.957399| 164.852759 164.852759|
| 48| 165.627012 165.627012| -0.807912 -0.807912| 0.957371 0.957371| 164.853541 164.853541|
| 49| 165.627012 165.627012| -0.807912 -0.807912| 0.957371 0.957371| 164.853541 164.853541|
| 50| 165.631007 165.631007| -0.806924 -0.806924| 0.956057 0.956057| 164.859542 164.859542|
| 51| 220.978540 220.978540| -2.239323 -2.239323| 0.866367 0.866367| 219.038463 219.038463|
| 52| 220.978540 220.978540| -2.239323 -2.239323| 0.866367 0.866367| 219.038463 219.038463|
| 53| 220.978727 220.978727| -2.228249 -2.228249| 0.865048 0.865048| 219.051186 219.051186|
| 54| 220.978727 220.978727| -2.228249 -2.228249| 0.865048 0.865048| 219.051186 219.051186|
| 55| 221.040983 221.040983| -2.231994 -2.231994| 0.863237 0.863237| 219.114243 219.114243|
| 56| 222.179533 222.179533| -2.334049 -2.334049| 0.859646 0.859646| 220.173076 220.173076|
| 57| 222.179533 222.179533| -2.334049 -2.334049| 0.859646 0.859646| 220.173076 220.173076|
| 58| 222.179679 222.179679| -2.323085 -2.323085| 0.858423 0.858423| 220.185490 220.185490|
| 59| 222.179679 222.179679| -2.323085 -2.323085| 0.858423 0.858423| 220.185490 220.185490|
| 60| 222.244480 222.244480| -2.328727 -2.328727| 0.853956 0.853956| 220.255849 220.255849|
| 61| 262.288076 262.288076| -2.827931 -2.827931| 0.811432 0.811432| 259.993403 259.993403|
| 62| 263.635712 263.635712| -1.722073 -1.722073| 0.923917 0.923917| 262.044659 262.044659|
| 63| 263.940510 263.940510| -1.711353 -1.711353| 0.928432 0.928432| 262.351635 262.351635|
| 64| 263.940510 263.940510| -1.711353 -1.711353| 0.928432 0.928432| 262.351635 262.351635|
| 65| 264.064216 264.064216| -2.849479 -2.849479| 0.860450 0.860450| 261.612381 261.612381|
| 66| 265.142973 265.142973| -1.781708 -1.781708| 0.925289 0.925289| 263.494379 263.494379|
| 67| 265.142973 265.142973| -1.781708 -1.781708| 0.925289 0.925289| 263.494379 263.494379|
| 68| 266.175922 266.175922| -1.850823 -1.850823| 0.916167 0.916167| 264.480259 264.480259|
| 69| 606.429178 606.429178| -0.867463 -0.867463| 0.971479 0.971479| 605.586455 605.586455|
| 70| 614.807829 614.807829| -1.246294 -1.246294| 0.937465 0.937465| 613.639473 613.639473|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.585531 eV
UG0W0 LUMO energy: 0.524069 eV
UG0W0 HOMO-LUMO gap : 14.109600 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028261 au
RPA@UG0W0 correlation energy: -0.028335 au
GM@UG0W0 total energy : -1.054110 au
GM@UG0W0 correlation energy: -0.054184 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.360202 | 9.801587 |
| 2 | 0.360385 | 9.806584 |
| 3 | 0.482830 | 13.138478 |
| 4 | 0.483917 | 13.168056 |
| 5 | 0.578734 | 15.748157 |
| 6 | 0.589485 | 16.040691 |
| 7 | 0.605306 | 16.471221 |
| 8 | 0.605306 | 16.471221 |
| 9 | 0.611824 | 16.648576 |
| 10 | 0.611824 | 16.648576 |
| 11 | 0.707435 | 19.250283 |
| 12 | 0.709155 | 19.297090 |
| 13 | 0.873981 | 23.782247 |
| 14 | 0.873981 | 23.782247 |
| 15 | 0.874056 | 23.784279 |
| 16 | 0.874056 | 23.784279 |
| 17 | 0.893434 | 24.311574 |
| 18 | 0.894634 | 24.344222 |
| 19 | 1.246083 | 33.907656 |
| 20 | 1.246095 | 33.907975 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
2 0.000000 -0.000000 -0.431436 0.186137 0.044721
3 -0.000000 -0.000000 -0.220424 0.048587 0.015639
4 0.000000 -0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 1.191735 1.420232 0.547958
6 0.000000 0.000000 0.000000 0.000000 0.000000
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
8 0.000000 0.000000 0.000000 0.000000 0.000000
9 0.881427 -1.003389 -0.000000 1.783704 0.727542
10 1.003389 0.881427 0.000000 1.783704 0.727542
11 0.000000 -0.000000 0.412928 0.170510 0.080416
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.007307 0.013913 0.000000 0.000247 0.000144
14 0.013913 -0.007307 -0.000000 0.000247 0.000144
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 -0.121066 0.014657 0.008742
19 -0.000000 -0.000000 -0.006503 0.000042 0.000035
20 0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.801587 eV f = 0.0000 <S**2> = 0.2556
-------------------------------------------------------------
1A -> 2A = -0.697937
1B -> 2B = -0.697937
-------------------------------------------------------------
Excitation n. 2: 9.806584 eV f = 0.0447 <S**2> = 0.2695
-------------------------------------------------------------
1A -> 2A = 0.698465
1B -> 2B = -0.698465
-------------------------------------------------------------
Excitation n. 3: 13.138478 eV f = 0.0156 <S**2> = 0.9641
-------------------------------------------------------------
1A -> 3A = -0.696671
1B -> 3B = -0.696671
-------------------------------------------------------------
Excitation n. 4: 13.168056 eV f = 0.0000 <S**2> = 0.9647
-------------------------------------------------------------
1A -> 3A = 0.695869
1B -> 3B = -0.695869
-------------------------------------------------------------
Excitation n. 5: 15.748157 eV f = 0.5480 <S**2> = 0.9061
-------------------------------------------------------------
1A -> 4A = -0.475964
1A -> 5A = 0.475650
1A -> 10A = -0.195510
1B -> 4B = 0.475964
1B -> 5B = -0.475650
1B -> 10B = -0.195510
-------------------------------------------------------------
Excitation n. 6: 16.040691 eV f = 0.0000 <S**2> = 0.8924
-------------------------------------------------------------
1A -> 4A = -0.493935
1A -> 5A = 0.460783
1A -> 10A = -0.193810
1B -> 4B = -0.493935
1B -> 5B = 0.460783
1B -> 10B = 0.193810
-------------------------------------------------------------
Excitation n. 7: 16.471221 eV f = 0.0000 <S**2> = 1.0017
-------------------------------------------------------------
1A -> 6A = 0.704628
1B -> 6B = 0.443601
1B -> 7B = 0.547489
-------------------------------------------------------------
Excitation n. 8: 16.471221 eV f = 0.0000 <S**2> = 1.0017
-------------------------------------------------------------
1A -> 7A = -0.704628
1B -> 6B = -0.547489
1B -> 7B = 0.443601
-------------------------------------------------------------
Excitation n. 9: 16.648576 eV f = 0.7275 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 6A = 0.699546
1B -> 6B = -0.499530
1B -> 7B = -0.496319
-------------------------------------------------------------
Excitation n. 10: 16.648576 eV f = 0.7275 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 7A = 0.699546
1B -> 6B = -0.496319
1B -> 7B = 0.499530
-------------------------------------------------------------
Excitation n. 11: 19.250283 eV f = 0.0804 <S**2> = 0.8935
-------------------------------------------------------------
1A -> 4A = 0.519206
1A -> 5A = 0.460729
1A -> 10A = -0.128526
1B -> 4B = -0.519206
1B -> 5B = -0.460729
1B -> 10B = -0.128526
-------------------------------------------------------------
Excitation n. 12: 19.297090 eV f = 0.0000 <S**2> = 0.8923
-------------------------------------------------------------
1A -> 4A = -0.502452
1A -> 5A = -0.476460
1A -> 10A = 0.137757
1B -> 4B = -0.502452
1B -> 5B = -0.476460
1B -> 10B = -0.137757
-------------------------------------------------------------
Excitation n. 13: 23.782247 eV f = 0.0001 <S**2> = 1.0011
-------------------------------------------------------------
1A -> 8A = -0.172596
1A -> 9A = 0.683162
1B -> 8B = -0.289417
1B -> 9B = 0.642447
-------------------------------------------------------------
Excitation n. 14: 23.782247 eV f = 0.0001 <S**2> = 1.0011
-------------------------------------------------------------
1A -> 8A = -0.683162
1A -> 9A = -0.172596
1B -> 8B = -0.642447
1B -> 9B = -0.289417
-------------------------------------------------------------
Excitation n. 15: 23.784279 eV f = 0.0000 <S**2> = 0.9983
-------------------------------------------------------------
1A -> 8A = 0.252856
1A -> 9A = -0.658210
1B -> 8B = -0.364076
1B -> 9B = 0.603842
-------------------------------------------------------------
Excitation n. 16: 23.784279 eV f = 0.0000 <S**2> = 0.9983
-------------------------------------------------------------
1A -> 8A = 0.658210
1A -> 9A = 0.252856
1B -> 8B = -0.603842
1B -> 9B = -0.364076
-------------------------------------------------------------
Excitation n. 17: 24.311574 eV f = 0.0000 <S**2> = 1.0105
-------------------------------------------------------------
1A -> 5A = 0.232145
1A -> 10A = 0.664541
1B -> 5B = 0.232145
1B -> 10B = -0.664541
-------------------------------------------------------------
Excitation n. 18: 24.344222 eV f = 0.0087 <S**2> = 0.9799
-------------------------------------------------------------
1A -> 5A = 0.227979
1A -> 10A = 0.665949
1B -> 5B = -0.227979
1B -> 10B = 0.665949
-------------------------------------------------------------
Excitation n. 19: 33.907656 eV f = 0.0000 <S**2> = 1.0005
-------------------------------------------------------------
1A -> 11A = 0.704872
1B -> 11B = -0.704872
-------------------------------------------------------------
Excitation n. 20: 33.907975 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 11A = 0.704843
1B -> 11B = 0.704843
Thomas-Reiche-Kuhn sum rule = 2.152882
-------------------------------------------------------------------------------
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 = -0.9999250934
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.522 seconds
Total CPU time for QuAcK = 18.529 seconds
Reference in New Issue Copy Permalink