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sfBSE/output/H2/BSE/h2_bse_65.out

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BSE output H2
2021-01-18 09:35:59 +01:00
206 significant shell pairs computed in 0.000094 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.785434 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 6.9919866642
------------------
Nuclear repulsion energy = 0.1430208677
------------------
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 = 0.832 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7829765239 | -0.3887280840 | 1.000000 |
| 2 | -0.8687038009 | -0.4178426828 | 0.094974 |
| 3 | -0.9700604520 | -0.5408405166 | 0.064227 |
| 4 | -0.9963321432 | -0.5957732194 | 0.020111 |
| 5 | -0.9994808358 | -0.6138360277 | 0.007061 |
| 6 | -0.9998506211 | -0.6205661720 | 0.002864 |
| 7 | -0.9998987647 | -0.6232019065 | 0.001149 |
| 8 | -0.9999055652 | -0.6242447633 | 0.000458 |
| 9 | -0.9999065720 | -0.6246576573 | 0.000182 |
| 10 | -0.9999067247 | -0.6248209494 | 0.000072 |
| 11 | -0.9999067481 | -0.6248854506 | 0.000029 |
| 12 | -0.9999067517 | -0.6249109041 | 0.000011 |
| 13 | -0.9999067523 | -0.6249209412 | 0.000004 |
| 14 | -0.9999067524 | -0.6249248972 | 0.000002 |
| 15 | -0.9999067524 | -0.6249264557 | 0.000001 |
| 16 | -0.9999067524 | -0.6249270696 | 0.000000 |
| 17 | -0.9999067524 | -0.6249273113 | 0.000000 |
| 18 | -0.9999067524 | -0.6249274065 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2859783404 au
One-electron a energy: -0.6429891702 au
One-electron b energy: -0.6429891702 au
Kinetic energy: 0.9997092179 au
Kinetic a energy: 0.4998546089 au
Kinetic b energy: 0.4998546089 au
Potential energy: -2.2856875583 au
Potential a energy: -1.1428437791 au
Potential b energy: -1.1428437791 au
-------------------------------------------------
Two-electron energy: 0.1430507202 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1430507202 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7679781268 au
Hartree aa energy: 0.3124637033 au
Hartree ab energy: 0.1430507202 au
Hartree bb energy: 0.3124637033 au
Exchange energy: -0.6249274065 au
Exchange a energy: -0.3124637033 au
Exchange b energy: -0.3124637033 au
-------------------------------------------------
Electronic energy: -1.1429276201 au
Nuclear repulsion: 0.1430208677 au
UHF energy: -0.9999067524 au
-------------------------------------------------
UHF HOMO a energy: -13.604018 eV
UHF LUMO a energy: 1.245603 eV
UHF HOMOa-LUMOa gap: 14.849621 eV
-------------------------------------------------
UHF HOMO b energy: -13.604018 eV
UHF LUMO b energy: 1.245603 eV
UHF HOMOb-LUMOb gap : 14.849621 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235494
<S**2> (exact) : 0.000000
<S**2> : 0.999358
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.00381191 0.72227296 0.12123568 0.03242189 0.00000000
2 0.00014423 0.02077129 -0.01849362 -0.35202978 0.00000000
3 0.00286997 -0.77924916 0.11389468 2.89652622 0.00000000
4 -0.00074010 0.87066058 0.02371360 -1.77085422 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03677113
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02511728
7 0.00014071 0.00084572 -0.07246532 -0.00052361 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.13389823
9 0.00000000 0.00000000 0.00000000 0.00000000 0.09146194
10 -0.00067137 -0.00306216 0.26333983 0.00197503 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.06391954
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04366155
13 0.00013679 0.00160643 -0.13184629 0.00877549 0.00000000
14 -0.00002580 0.00889261 -0.00142132 -0.02461077 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010405
17 -0.00002580 0.00889261 -0.00142132 -0.02461077 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007107
19 -0.00007030 0.00887453 -0.00066327 -0.02458200 0.00000000
20 -0.00034054 0.07896300 -0.01239346 -0.31605129 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00042286
23 -0.00034054 0.07896300 -0.01239346 -0.31605129 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028884
25 -0.00022014 0.07905781 -0.01655536 -0.31584314 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.05403966
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01650795
28 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02416727
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02419177
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03691290
33 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01652468
35 0.00023243 0.00122558 -0.10590990 -0.00136334 0.00000000
36 -1.01079736 -0.04104043 -0.05900065 0.06262774 0.00000000
37 0.00496157 0.00678644 -0.23301851 0.05984044 0.00000000
38 0.00759519 -0.10651317 2.52102073 -0.55511180 0.00000000
39 0.00270841 0.07138197 -1.96150635 0.44081568 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.60319243
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41202298
42 -0.00001799 -0.02036727 -0.00176191 0.18320582 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.17739690
44 0.00000000 0.00000000 0.00000000 0.00000000 1.48731566
45 0.00006614 0.07275996 0.00630979 -0.66083592 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 1.23523171
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.84375038
48 -0.00001041 -0.04017860 -0.00374409 0.36398109 0.00000000
49 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000498
52 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000340
54 -0.00072026 0.00101965 -0.02318683 0.00532923 0.00000000
55 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001998
58 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00001364
60 -0.00094299 0.01250566 -0.26663719 0.05504638 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.87783257
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815891
63 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.39257866
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.39258001
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.59962156
68 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815984
70 -0.00002767 -0.02963285 -0.00255885 0.26691006 0.00000000
6 7 8 9 10
1 0.00000000 -0.01769119 0.00000000 0.00000000 0.04882035
2 0.00000000 0.09281911 0.00000000 0.00000000 -0.04616210
3 0.00000000 -0.82614622 0.00000000 0.00000000 0.37101219
4 0.00000000 0.60092380 0.00000000 0.00000000 -0.35265696
5 -0.02511728 0.00000000 0.29778435 -0.73655292 0.00000000
6 -0.03677113 0.00000000 0.73655292 0.29778435 0.00000000
7 0.00000000 -0.39687034 0.00000000 0.00000000 -0.67426248
8 0.09146194 0.00000000 -1.08461771 2.68274120 0.00000000
9 0.13389823 0.00000000 -2.68274120 -1.08461771 0.00000000
10 0.00000000 1.44546775 0.00000000 0.00000000 2.45579150
11 -0.04366155 0.00000000 0.58045461 -1.43572199 0.00000000
12 -0.06391954 0.00000000 1.43572199 0.58045461 0.00000000
13 0.00000000 -0.69825487 0.00000000 0.00000000 -1.37310042
14 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00007107 0.00000000 0.00000218 -0.00000540 0.00000000
17 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
18 0.00010405 0.00000000 0.00000540 0.00000218 0.00000000
19 0.00000000 0.00759407 0.00000000 0.00000000 -0.00278830
20 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00028884 0.00000000 -0.00000939 0.00002324 0.00000000
23 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
24 -0.00042286 0.00000000 -0.00002324 -0.00000939 0.00000000
25 0.00000000 0.08017109 0.00000000 0.00000000 -0.02799148
26 -0.03691290 0.00000000 0.43438095 -1.07441696 0.00000000
27 -0.02416727 0.00000000 0.48049387 0.19426107 0.00000000
28 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
29 -0.01650795 0.00000000 0.19426107 -0.48049387 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.01652468 0.00000000 0.19426067 -0.48049289 0.00000000
32 -0.05403966 0.00000000 1.07441696 0.43438095 0.00000000
33 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
34 -0.02419177 0.00000000 0.48049289 0.19426067 0.00000000
35 0.00000000 -0.58282373 0.00000000 0.00000000 -0.98066396
36 0.00000000 -0.00971032 0.00000000 0.00000000 -0.09985060
37 0.00000000 -0.00617287 0.00000000 0.00000000 0.01300348
38 0.00000000 -0.02836572 0.00000000 0.00000000 -0.24918325
39 0.00000000 0.02705685 0.00000000 0.00000000 0.40153368
40 -0.41202298 0.00000000 -0.01054432 0.02608079 0.00000000
41 -0.60319243 0.00000000 -0.02608079 -0.01054432 0.00000000
42 0.00000000 0.65534064 0.00000000 0.00000000 -0.24103555
43 1.48731566 0.00000000 0.03793707 -0.09383522 0.00000000
44 2.17739690 0.00000000 0.09383522 0.03793707 0.00000000
45 0.00000000 -2.36668870 0.00000000 0.00000000 0.86626331
46 -0.84375038 0.00000000 -0.02582656 0.06388054 0.00000000
47 -1.23523171 0.00000000 -0.06388054 -0.02582656 0.00000000
48 0.00000000 1.31586319 0.00000000 0.00000000 -0.60691314
49 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000340 0.00000000 0.00005184 -0.00012821 0.00000000
52 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
53 -0.00000498 0.00000000 0.00012821 0.00005184 0.00000000
54 0.00000000 0.00083831 0.00000000 0.00000000 0.00249789
55 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00001364 0.00000000 -0.00021993 0.00054398 0.00000000
58 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
59 0.00001998 0.00000000 -0.00054398 -0.00021993 0.00000000
60 0.00000000 0.00276427 0.00000000 0.00000000 0.00712090
61 -0.59962156 0.00000000 -0.01513800 0.03744299 0.00000000
62 -0.39257866 0.00000000 -0.01674501 -0.00676992 0.00000000
63 0.00000000 0.42712123 0.00000000 0.00000000 -0.15465318
64 -0.26815891 0.00000000 -0.00676992 0.01674501 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.26815984 0.00000000 -0.00675766 0.01671470 0.00000000
67 -0.87783257 0.00000000 -0.03744299 -0.01513800 0.00000000
68 0.00000000 0.42712123 0.00000000 0.00000000 -0.15465318
69 -0.39258001 0.00000000 -0.01671470 -0.00675766 0.00000000
70 0.00000000 0.95513950 0.00000000 0.00000000 -0.34533831
11 12 13 14 15
1 -0.07825144 -2.99391220 -0.11575906 0.00000000 0.00000000
2 -0.05737381 -1.29160744 -0.08722093 0.00000000 0.00000000
3 0.28603156 6.71412574 0.41247796 0.00000000 0.00000000
4 -0.15756950 -0.60900320 -0.14698618 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.15571697 0.05767804
6 0.00000000 0.00000000 0.00000000 -0.05767804 0.15571697
7 -0.02751178 0.01700832 1.12151114 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.58604281 -0.21707203
9 0.00000000 0.00000000 0.00000000 0.21707203 -0.58604281
10 0.09724051 -0.06309920 -4.21839207 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.10284526 0.03809420
12 0.00000000 0.00000000 0.00000000 -0.03809420 0.10284526
13 -0.12632493 -0.00513932 0.72988407 0.00000000 0.00000000
14 0.00008797 -0.06287077 -0.00020854 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00063454 -0.00023503
17 0.00008797 -0.06287077 -0.00020854 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00023503 -0.00063454
19 -0.00423605 -0.06354702 -0.00714265 0.00000000 0.00000000
20 -0.04294300 -1.00476805 -0.06423941 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00388512 0.00143906
23 -0.04294300 -1.00476805 -0.06423941 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00143906 0.00388512
25 -0.01922928 -1.00127527 -0.02215468 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.23068725 0.08544726
27 0.00000000 0.00000000 0.00000000 -0.03821317 0.10316647
28 -0.01725214 0.01168571 0.74333748 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.10316647 0.03821317
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.10321708 0.03823192
32 0.00000000 0.00000000 0.00000000 -0.08544726 0.23068725
33 -0.01725214 0.01168571 0.74333748 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.03823192 0.10321708
35 -0.03798205 0.02623684 1.66274667 0.00000000 0.00000000
36 2.90020113 -0.08166879 -0.04338324 0.00000000 0.00000000
37 1.31886820 -0.01418533 -0.01490696 0.00000000 0.00000000
38 -6.81450065 0.09004996 0.11940934 0.00000000 0.00000000
39 0.75543952 0.10706252 -0.03182650 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 2.10783404 0.78074812
41 0.00000000 0.00000000 0.00000000 -0.78074812 2.10783404
42 0.01965931 0.00770774 -1.96699599 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -8.00390997 -2.96467254
44 0.00000000 0.00000000 0.00000000 2.96467254 -8.00390997
45 -0.07411932 -0.03568441 7.46119321 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.52781571 0.56590757
47 0.00000000 0.00000000 0.00000000 -0.56590757 1.52781571
48 -0.01125444 -0.07907228 -1.41229026 0.00000000 0.00000000
49 0.06025706 -0.00368821 -0.00109316 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00005259 0.00001948
52 0.06025706 -0.00368821 -0.00109316 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00001948 0.00005259
54 0.06126307 0.00125778 -0.00227043 0.00000000 0.00000000
55 0.97523161 -0.00964301 -0.01813771 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00034216 -0.00012674
58 0.97523161 -0.00964301 -0.01813771 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00012674 -0.00034216
60 0.96989803 -0.03817217 -0.01148015 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.11497417 1.15379589
62 0.00000000 0.00000000 0.00000000 -0.51599321 1.39305880
63 0.01358706 0.00591444 -1.30101960 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.39305880 0.51599321
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.39306257 0.51599460
67 0.00000000 0.00000000 0.00000000 -1.15379589 3.11497417
68 0.01358706 0.00591444 -1.30101960 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.51599460 1.39306257
70 0.03054399 0.01387419 -2.90930332 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.06853967 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09320403 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.33606073 0.00000000 0.00000000
4 0.00000000 0.00000000 0.15272718 0.00000000 0.00000000
5 -0.43881026 -2.23758843 0.00000000 0.00000000 0.00000000
6 -2.23758843 0.43881026 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.98255493 0.00000000 0.00000000
8 1.65776024 8.45327812 0.00000000 0.00000000 0.00000000
9 8.45327812 -1.65776024 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.50654208 0.00000000 0.00000000
11 -0.30667434 -1.56379882 0.00000000 0.00000000 0.00000000
12 -1.56379882 0.30667434 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.43954069 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00440456 -0.00000644 0.00000000
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000744
16 -0.00001153 -0.00005881 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00440456 0.00000644 -0.00000000
18 -0.00005881 0.00001153 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00999422 0.00000000 0.00000000
20 0.00000000 0.00000000 0.06705055 0.00004510 -0.00000002
21 0.00000000 0.00000000 0.00000000 0.00000003 0.00005208
22 0.00007163 0.00036525 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.06705055 -0.00004510 0.00000002
24 0.00036525 -0.00007163 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.02765858 0.00000000 0.00000000
26 -0.64781181 -3.30333254 0.00000000 0.00000000 0.00000000
27 -1.47729522 0.28971025 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.30638873 0.00000006 0.00000000
29 -0.28971025 -1.47729522 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000007
31 -0.28970950 -1.47729143 0.00000000 0.00000000 0.00000000
32 -3.30333254 0.64781181 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.30638873 -0.00000006 0.00000000
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69 -0.13633807 0.02757868 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 2.43467617 0.06389135 0.15365525
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.01079736 -0.04104043 0.05900065 0.06262774 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.22547517
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10637260
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00925796
49 -0.00000382 -0.00001468 0.00000000 0.00000000 -0.01044377
50 -0.00001695 0.00000441 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 -0.00048034 0.00004023 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01074603
55 0.00000181 0.00000695 0.00000000 0.00000000 0.00733402
56 0.00000803 -0.00000209 0.00000000 0.00000000 0.00000000
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58 -0.00000181 -0.00000695 0.00000000 0.00000000 0.00733402
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00266150
61 0.00000000 0.00000000 -0.00008466 -0.00101087 0.00000000
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63 0.00000001 0.00000003 0.00000000 0.00000000 -0.00543555
64 0.00000000 0.00000000 -0.00003786 -0.00045207 0.00000000
65 0.00000003 -0.00000001 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00101087 -0.00008466 0.00000000
68 -0.00000001 -0.00000003 0.00000000 0.00000000 -0.00543555
69 0.00000000 0.00000000 0.00045263 -0.00003791 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01227212
56 57 58 59 60
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26 0.00000000 0.00000000 -0.00011504 -0.00082717 0.00000000
27 0.00000000 0.00000000 -0.00036992 0.00005145 0.00000000
28 -0.00000000 -0.00000005 0.00000000 0.00000000 -0.00462289
29 0.00000000 0.00000000 -0.00005145 -0.00036992 0.00000000
30 0.00000006 -0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.00005157 -0.00037078 0.00000000
32 0.00000000 0.00000000 -0.00082717 0.00011504 0.00000000
33 0.00000000 0.00000005 0.00000000 0.00000000 -0.00462289
34 0.00000000 0.00000000 -0.00037078 0.00005157 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01046169
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03475497
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01705813
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00491228
39 0.00000000 0.00000000 0.00000000 0.00000000 0.01888241
40 0.00000000 0.00000000 -0.00000021 -0.00000150 0.00000000
41 0.00000000 0.00000000 -0.00000150 0.00000021 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00834270
43 0.00000000 0.00000000 0.00000190 0.00001368 0.00000000
44 0.00000000 0.00000000 0.00001368 -0.00000190 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02150342
46 0.00000000 0.00000000 0.00000020 0.00000145 0.00000000
47 0.00000000 0.00000000 0.00000145 -0.00000020 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00599143
49 -0.07772153 -1.05664583 0.00000000 0.00000000 0.61120231
50 1.22010951 -0.08974510 -0.00000000 0.00000001 0.00000000
51 -0.00000001 0.00000000 0.16851996 1.21174332 0.00000000
52 0.07772153 1.05664583 -0.00000000 -0.00000000 0.61120231
53 0.00000000 0.00000000 1.21174332 -0.16851996 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22390654
55 0.03769474 0.51247050 -0.00000000 -0.00000000 -0.29608145
56 -0.59174996 0.04352614 0.00000000 -0.00000000 0.00000000
57 0.00000000 -0.00000000 -0.08173173 -0.58769229 0.00000000
58 -0.03769474 -0.51247050 0.00000000 0.00000000 -0.29608145
59 -0.00000000 -0.00000000 -0.58769229 0.08173173 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59471561
61 0.00000000 0.00000000 -0.00000116 -0.00000838 0.00000000
62 0.00000000 0.00000000 -0.00000375 0.00000052 0.00000000
63 0.00000011 0.00000150 0.00000000 0.00000000 -0.00334647
64 0.00000000 0.00000000 -0.00000052 -0.00000375 0.00000000
65 -0.00000173 0.00000013 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000096 -0.00000694 0.00000000
67 0.00000000 0.00000000 -0.00000838 0.00000116 0.00000000
68 -0.00000011 -0.00000150 0.00000000 0.00000000 -0.00334647
69 0.00000000 0.00000000 -0.00000694 0.00000096 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00788268
61 62 63 64 65
1 14.82400188 0.01957974 0.00000000 0.00000000 0.07921792
2 -3.35001568 -0.00096514 0.00000000 0.00000000 -0.01028342
3 -9.80769335 -0.02952654 0.00000000 0.00000000 -0.05729753
4 -3.91889448 0.01401142 0.00000000 0.00000000 -0.00202689
5 0.00000000 0.00000000 0.22773695 1.35404145 0.00000000
6 0.00000000 0.00000000 1.35404145 -0.22773695 0.00000000
7 -0.05736780 -1.07389935 0.00000000 0.00000000 0.54892519
8 0.00000000 0.00000000 -1.50413916 -8.94306678 0.00000000
9 0.00000000 0.00000000 -8.94306678 1.50413916 0.00000000
10 0.40625986 7.19952357 0.00000000 0.00000000 -3.54977459
11 0.00000000 0.00000000 0.11135353 0.66206779 0.00000000
12 0.00000000 0.00000000 0.66206779 -0.11135353 0.00000000
13 -0.02657028 -0.51526865 0.00000000 0.00000000 0.28412515
14 -0.58794504 0.00240400 0.00000000 0.00000000 -0.00218667
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000452 0.00002689 0.00000000
17 -0.58794504 0.00240400 0.00000000 0.00000000 -0.00218667
18 0.00000000 0.00000000 0.00002689 -0.00000452 0.00000000
19 -0.58920230 -0.00672718 0.00000000 0.00000000 -0.01618245
20 0.97145842 -0.00005900 0.00000000 0.00000000 -0.00001404
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00000362 -0.00002155 0.00000000
23 0.97145842 -0.00005900 0.00000000 0.00000000 -0.00001404
24 0.00000000 0.00000000 -0.00002155 0.00000362 0.00000000
25 0.97255220 0.00818170 0.00000000 0.00000000 0.01322680
26 0.00000000 0.00000000 0.84329358 5.01391824 0.00000000
27 0.00000000 0.00000000 2.24229241 -0.37713235 0.00000000
28 -0.10350122 -1.81225769 0.00000000 0.00000000 0.88351366
29 0.00000000 0.00000000 0.37713235 2.24229241 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.37713181 2.24228917 0.00000000
32 0.00000000 0.00000000 5.01391824 -0.84329358 0.00000000
33 -0.10350122 -1.81225769 0.00000000 0.00000000 0.88351366
34 0.00000000 0.00000000 2.24228917 -0.37713181 0.00000000
35 -0.23125203 -4.05090878 0.00000000 0.00000000 1.97797127
36 0.39248413 -7.40765761 0.00000000 0.00000000 -12.68339339
37 -0.10187361 1.70224788 0.00000000 0.00000000 2.84419114
38 -0.23567107 4.81802206 0.00000000 0.00000000 8.41311541
39 -0.13595315 1.99857392 0.00000000 0.00000000 3.33479495
40 0.00000000 0.00000000 0.01215621 0.07227643 0.00000000
41 0.00000000 0.00000000 0.07227643 -0.01215621 0.00000000
42 -0.07009155 0.39130559 0.00000000 0.00000000 -0.44573337
43 0.00000000 0.00000000 -0.08449128 -0.50235454 0.00000000
44 0.00000000 0.00000000 -0.50235454 0.08449128 0.00000000
45 0.61300051 -2.76024146 0.00000000 0.00000000 3.08863509
46 0.00000000 0.00000000 0.00587718 0.03494356 0.00000000
47 0.00000000 0.00000000 0.03494356 -0.00587718 0.00000000
48 -0.01497484 0.18788010 0.00000000 0.00000000 -0.21457149
49 -0.01787968 0.29192816 0.00000000 0.00000000 0.50585180
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00008972 -0.00053347 0.00000000
52 -0.01787968 0.29192816 0.00000000 0.00000000 0.50585180
53 0.00000000 0.00000000 -0.00053347 0.00008972 0.00000000
54 0.00084521 0.28705020 0.00000000 0.00000000 0.51040916
55 0.02940273 -0.47078071 0.00000000 0.00000000 -0.82888099
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00007095 0.00042182 0.00000000
58 0.02940273 -0.47078071 0.00000000 0.00000000 -0.82888099
59 0.00000000 0.00000000 0.00042182 -0.00007095 0.00000000
60 0.01244739 -0.46700175 0.00000000 0.00000000 -0.83261322
61 0.00000000 0.00000000 0.04784215 0.28445209 0.00000000
62 0.00000000 0.00000000 0.12721084 -0.02139566 0.00000000
63 -0.16452112 0.70122651 0.00000000 0.00000000 -0.78190735
64 0.00000000 0.00000000 0.02139566 0.12721084 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.02138494 0.12714708 0.00000000
67 0.00000000 0.00000000 0.28445209 -0.04784215 0.00000000
68 -0.16452112 0.70122651 0.00000000 0.00000000 -0.78190735
69 0.00000000 0.00000000 0.12714708 -0.02138494 0.00000000
70 -0.36492037 1.56742922 0.00000000 0.00000000 -1.74780932
66 67 68 69 70
1 0.00000000 0.00000000 -1.40975647 56.84297716 51.39400492
2 0.00000000 0.00000000 0.25384696 -27.55812567 -24.89209989
3 0.00000000 0.00000000 1.06135990 -33.48450565 -30.36201738
4 0.00000000 0.00000000 0.30216470 -16.02233665 -14.37718770
5 0.08352884 -0.02738031 0.00000000 0.00000000 0.00000000
6 -0.02738031 -0.08352884 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.70957118 -0.04093184 0.09396103
8 -0.53143214 0.17420064 0.00000000 0.00000000 0.00000000
9 0.17420064 0.53143214 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 4.40594943 0.15052214 -0.34898528
11 0.04145305 -0.01358809 0.00000000 0.00000000 0.00000000
12 -0.01358809 -0.04145305 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.36064849 -0.04661951 0.08616201
14 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00048973 0.00016053 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
18 0.00016053 0.00048973 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.07673184 3.68942997 3.32114808
20 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00039480 -0.00012941 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
24 -0.00012941 -0.00039480 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.12014991 3.42572853 3.12700710
26 0.29542544 -0.09683890 0.00000000 0.00000000 0.00000000
27 -0.04330767 -0.13211828 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
29 0.13211828 -0.04330767 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.13217930 -0.04332767 0.00000000 0.00000000 0.00000000
32 -0.09683890 -0.29542544 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
34 -0.04332767 -0.13217930 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.43467617 -0.06389135 0.15365525
36 0.00000000 0.00000000 2.32457128 51.21818765 -57.00481856
37 0.00000000 0.00000000 -0.47102360 -24.83306833 27.61172139
38 0.00000000 0.00000000 -1.63301686 -30.16136949 33.66596337
39 0.00000000 0.00000000 -0.56213551 -14.44832723 15.95943232
40 -1.28833521 0.42230946 0.00000000 0.00000000 0.00000000
41 0.42230946 1.28833521 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.24663689 0.05045867 0.08922876
43 8.56890495 -2.80884170 0.00000000 0.00000000 0.00000000
44 -2.80884170 -8.56890495 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.09210779 -0.18592374 -0.33158700
46 -0.63377339 0.20774756 0.00000000 0.00000000 0.00000000
47 0.20774756 0.63377339 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.62341378 0.05530375 0.08087897
49 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00003333 0.00001093 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
53 0.00001093 0.00003333 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11019017 3.32567504 -3.68516985
55 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00002648 -0.00000868 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
59 -0.00000868 -0.00002648 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.17243764 3.08333044 -3.46463224
61 -4.80677870 1.57563662 0.00000000 0.00000000 0.00000000
62 0.70464612 2.14965679 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
64 -2.14965679 0.70464612 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -2.14966087 0.70464746 0.00000000 0.00000000 0.00000000
67 1.57563662 4.80677870 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
69 0.70464746 2.14966087 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.51425049 0.07949542 0.14624745
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993845
2 0.04577507
3 0.24407453
4 0.35086998
5 0.47819922
6 0.47819922
7 0.47968294
8 0.54481703
9 0.54481703
10 0.57455610
11 1.12810559
12 1.22225615
13 1.80850620
14 1.82519597
15 1.82519597
16 1.89479032
17 1.89479032
18 1.93848299
19 2.06814200
20 2.06814200
21 2.06815009
22 2.06815009
23 2.07178011
24 2.11292618
25 2.11292618
26 2.11292760
27 2.11292760
28 2.11598943
29 3.05839934
30 3.13428713
31 4.40740157
32 4.43026983
33 4.43026983
34 4.47955276
35 4.47955276
36 4.53149876
37 6.05500795
38 6.05500795
39 6.05500903
40 6.05500903
41 6.05500942
42 6.05500942
43 6.05509155
44 6.08671161
45 6.08671161
46 6.08671249
47 6.08671249
48 6.08671251
49 6.08671251
50 6.08679286
51 8.12084703
52 8.12084703
53 8.12084852
54 8.12084852
55 8.12209696
56 8.16499032
57 8.16499032
58 8.16499115
59 8.16499115
60 8.16622385
61 9.63982284
62 9.68885574
63 9.70003256
64 9.70003256
65 9.70552614
66 9.74337760
67 9.74337760
68 9.76699751
69 22.37864591
70 22.49455892
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993845
2 0.04577507
3 0.24407453
4 0.35086998
5 0.47819922
6 0.47819922
7 0.47968294
8 0.54481703
9 0.54481703
10 0.57455610
11 1.12810559
12 1.22225615
13 1.80850620
14 1.82519597
15 1.82519597
16 1.89479032
17 1.89479032
18 1.93848299
19 2.06814200
20 2.06814200
21 2.06815009
22 2.06815009
23 2.07178011
24 2.11292618
25 2.11292618
26 2.11292760
27 2.11292760
28 2.11598943
29 3.05839934
30 3.13428713
31 4.40740157
32 4.43026983
33 4.43026983
34 4.47955276
35 4.47955276
36 4.53149876
37 6.05500795
38 6.05500795
39 6.05500903
40 6.05500903
41 6.05500942
42 6.05500942
43 6.05509155
44 6.08671161
45 6.08671161
46 6.08671249
47 6.08671249
48 6.08671251
49 6.08671251
50 6.08679286
51 8.12084703
52 8.12084703
53 8.12084852
54 8.12084852
55 8.12209696
56 8.16499032
57 8.16499032
58 8.16499115
59 8.16499115
60 8.16622385
61 9.63982284
62 9.68885574
63 9.70003256
64 9.70003256
65 9.70552614
66 9.74337760
67 9.74337760
68 9.76699751
69 22.37864591
70 22.49455892
Total CPU time for UHF = 1.538 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.642 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 | 0.546955 | 14.883397 |
| 2 | 0.547028 | 14.885391 |
| 3 | 0.787486 | 21.428583 |
| 4 | 0.787622 | 21.432289 |
| 5 | 0.855479 | 23.278774 |
| 6 | 0.856188 | 23.298067 |
| 7 | 1.016045 | 27.647983 |
| 8 | 1.023189 | 27.842380 |
| 9 | 1.037322 | 28.226966 |
| 10 | 1.037322 | 28.226966 |
| 11 | 1.041911 | 28.351844 |
| 12 | 1.041911 | 28.351844 |
| 13 | 1.046761 | 28.483828 |
| 14 | 1.046761 | 28.483828 |
| 15 | 1.047007 | 28.490514 |
| 16 | 1.047007 | 28.490514 |
| 17 | 1.095325 | 29.805313 |
| 18 | 1.096789 | 29.845138 |
| 19 | 1.704368 | 46.378214 |
| 20 | 1.704588 | 46.384209 |
-------------------------------------------------------------
*** 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| -13.604018 -13.604018| 0.014442 0.014442| 0.964332 0.964332| -13.590091 -13.590091|
| 2| 1.245603 1.245603| -0.739248 -0.739248| 0.982798 0.982798| 0.519072 0.519072|
| 3| 6.641606 6.641606| -0.193074 -0.193074| 0.993169 0.993169| 6.449851 6.449851|
| 4| 9.547659 9.547659| -0.916435 -0.916435| 0.971420 0.971420| 8.657415 8.657415|
| 5| 13.012464 13.012464| -0.285596 -0.285596| 0.990673 0.990673| 12.729531 12.729531|
| 6| 13.012464 13.012464| -0.285596 -0.285596| 0.990673 0.990673| 12.729531 12.729531|
| 7| 13.052838 13.052838| -0.372763 -0.372763| 0.986931 0.986931| 12.684947 12.684947|
| 8| 14.825226 14.825226| -0.567623 -0.567623| 0.978658 0.978658| 14.269717 14.269717|
| 9| 14.825226 14.825226| -0.567623 -0.567623| 0.978658 0.978658| 14.269717 14.269717|
| 10| 15.634468 15.634468| -0.594761 -0.594761| 0.930960 0.930960| 15.080769 15.080769|
| 11| 30.697317 30.697317| -0.548438 -0.548438| 0.703810 0.703810| 30.311321 30.311321|
| 12| 33.259284 33.259284| -0.508141 -0.508141| 0.535238 0.535238| 32.987307 32.987307|
| 13| 49.211960 49.211960| -0.804980 -0.804980| 0.937294 0.937294| 48.457457 48.457457|
| 14| 49.666112 49.666112| -0.843445 -0.843445| 0.947803 0.947803| 48.866692 48.866692|
| 15| 49.666112 49.666112| -0.843445 -0.843445| 0.947803 0.947803| 48.866692 48.866692|
| 16| 51.559871 51.559871| -1.039485 -1.039485| 0.932530 0.932530| 50.590520 50.590520|
| 17| 51.559871 51.559871| -1.039485 -1.039485| 0.932530 0.932530| 50.590520 50.590520|
| 18| 52.748809 52.748809| -1.133166 -1.133166| 0.802808 0.802808| 51.839094 51.839094|
| 19| 56.277010 56.277010| -0.558607 -0.558607| 0.955581 0.955581| 55.743216 55.743216|
| 20| 56.277010 56.277010| -0.558607 -0.558607| 0.955581 0.955581| 55.743216 55.743216|
| 21| 56.277230 56.277230| -0.552482 -0.552482| 0.953127 0.953127| 55.750645 55.750645|
| 22| 56.277230 56.277230| -0.552482 -0.552482| 0.953127 0.953127| 55.750645 55.750645|
| 23| 56.376008 56.376008| -0.556502 -0.556502| 0.922126 0.922126| 55.862844 55.862844|
| 24| 57.495650 57.495650| -0.658487 -0.658487| 0.950826 0.950826| 56.869544 56.869544|
| 25| 57.495650 57.495650| -0.658487 -0.658487| 0.950826 0.950826| 56.869544 56.869544|
| 26| 57.495689 57.495689| -0.660310 -0.660310| 0.943634 0.943634| 56.872598 56.872598|
| 27| 57.495689 57.495689| -0.660310 -0.660310| 0.943634 0.943634| 56.872598 56.872598|
| 28| 57.579005 57.579005| -0.668733 -0.668733| 0.933086 0.933086| 56.955020 56.955020|
| 29| 83.223285 83.223285| 0.646364 0.646364| 0.574392 0.574392| 83.594551 83.594551|
| 30| 85.288297 85.288297| 0.331925 0.331925| 0.687119 0.687119| 85.516369 85.516369|
| 31| 119.931506 119.931506| -0.617570 -0.617570| 0.816854 0.816854| 119.427041 119.427041|
| 32| 120.553783 120.553783| -0.731365 -0.731365| 0.644161 0.644161| 120.082666 120.082666|
| 33| 120.553783 120.553783| -0.731365 -0.731365| 0.644161 0.644161| 120.082666 120.082666|
| 34| 121.894839 121.894839| -0.753273 -0.753273| 0.860271 0.860271| 121.246820 121.246820|
| 35| 121.894839 121.894839| -0.753273 -0.753273| 0.860271 0.860271| 121.246820 121.246820|
| 36| 123.308362 123.308362| -0.779164 -0.779164| 0.876460 0.876460| 122.625456 122.625456|
| 37| 164.765159 164.765159| -0.764978 -0.764978| 0.959796 0.959796| 164.030936 164.030936|
| 38| 164.765159 164.765159| -0.764978 -0.764978| 0.959796 0.959796| 164.030936 164.030936|
| 39| 164.765188 164.765188| -0.764532 -0.764532| 0.959781 0.959781| 164.031405 164.031405|
| 40| 164.765188 164.765188| -0.764532 -0.764532| 0.959781 0.959781| 164.031405 164.031405|
| 41| 164.765199 164.765199| -0.763929 -0.763929| 0.959743 0.959743| 164.032023 164.032023|
| 42| 164.765199 164.765199| -0.763929 -0.763929| 0.959743 0.959743| 164.032023 164.032023|
| 43| 164.767434 164.767434| -0.763705 -0.763705| 0.959687 0.959687| 164.034516 164.034516|
| 44| 165.627859 165.627859| -0.803363 -0.803363| 0.957680 0.957680| 164.858495 164.858495|
| 45| 165.627859 165.627859| -0.803363 -0.803363| 0.957680 0.957680| 164.858495 164.858495|
| 46| 165.627883 165.627883| -0.802529 -0.802529| 0.957173 0.957173| 164.859724 164.859724|
| 47| 165.627883 165.627883| -0.802529 -0.802529| 0.957173 0.957173| 164.859724 164.859724|
| 48| 165.627884 165.627884| -0.802913 -0.802913| 0.957664 0.957664| 164.858963 164.858963|
| 49| 165.627884 165.627884| -0.802913 -0.802913| 0.957664 0.957664| 164.858963 164.858963|
| 50| 165.630070 165.630070| -0.801906 -0.801906| 0.957318 0.957318| 164.862391 164.862391|
| 51| 220.979503 220.979503| -2.231536 -2.231536| 0.867484 0.867484| 219.043681 219.043681|
| 52| 220.979503 220.979503| -2.231536 -2.231536| 0.867484 0.867484| 219.043681 219.043681|
| 53| 220.979544 220.979544| -2.220013 -2.220013| 0.857656 0.857656| 219.075536 219.075536|
| 54| 220.979544 220.979544| -2.220013 -2.220013| 0.857656 0.857656| 219.075536 219.075536|
| 55| 221.013516 221.013516| -2.224238 -2.224238| 0.864986 0.864986| 219.089581 219.089581|
| 56| 222.180703 222.180703| -2.325730 -2.325730| 0.860959 0.860959| 220.178346 220.178346|
| 57| 222.180703 222.180703| -2.325730 -2.325730| 0.860959 0.860959| 220.178346 220.178346|
| 58| 222.180726 222.180726| -2.316933 -2.316933| 0.860041 0.860041| 220.188068 220.188068|
| 59| 222.180726 222.180726| -2.316933 -2.316933| 0.860041 0.860041| 220.188068 220.188068|
| 60| 222.214270 222.214270| -2.326198 -2.326198| 0.837112 0.837112| 220.266982 220.266982|
| 61| 262.312940 262.312940| -2.755904 -2.755904| 0.882326 0.882326| 259.881335 259.881335|
| 62| 263.647194 263.647194| -1.961658 -1.961658| 0.917638 0.917638| 261.847101 261.847101|
| 63| 263.951330 263.951330| -1.706697 -1.706697| 0.928495 0.928495| 262.366670 262.366670|
| 64| 263.951330 263.951330| -1.706697 -1.706697| 0.928495 0.928495| 262.366670 262.366670|
| 65| 264.100818 264.100818| -2.601407 -2.601407| 0.895116 0.895116| 261.772258 261.772258|
| 66| 265.130809 265.130809| -1.775316 -1.775316| 0.925725 0.925725| 263.487355 263.487355|
| 67| 265.130809 265.130809| -1.775316 -1.775316| 0.925725 0.925725| 263.487355 263.487355|
| 68| 265.773540 265.773540| -1.856877 -1.856877| 0.920970 0.920970| 264.063411 264.063411|
| 69| 608.953972 608.953972| -0.932643 -0.932643| 0.967708 0.967708| 608.051446 608.051446|
| 70| 612.108126 612.108126| -1.056071 -1.056071| 0.958423 0.958423| 611.095963 611.095963|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.590091 eV
UG0W0 LUMO energy: 0.519072 eV
UG0W0 HOMO-LUMO gap : 14.109163 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028217 au
RPA@UG0W0 correlation energy: -0.028310 au
GM@UG0W0 total energy : -1.054055 au
GM@UG0W0 correlation energy: -0.054148 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.370260 | 10.075301 |
| 2 | 0.370337 | 10.077396 |
| 3 | 0.480440 | 13.073450 |
| 4 | 0.481094 | 13.091239 |
| 5 | 0.582160 | 15.841378 |
| 6 | 0.591186 | 16.086996 |
| 7 | 0.606112 | 16.493155 |
| 8 | 0.606112 | 16.493155 |
| 9 | 0.611353 | 16.635768 |
| 10 | 0.611353 | 16.635768 |
| 11 | 0.713465 | 19.414384 |
| 12 | 0.714482 | 19.442048 |
| 13 | 0.883843 | 24.050591 |
| 14 | 0.883843 | 24.050591 |
| 15 | 0.883864 | 24.051158 |
| 16 | 0.883864 | 24.051158 |
| 17 | 0.886006 | 24.109441 |
| 18 | 0.886483 | 24.122429 |
| 19 | 1.246801 | 33.927186 |
| 20 | 1.246824 | 33.927819 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.353357 0.124861 0.030827
3 -0.000000 -0.000000 0.156099 0.024367 0.007805
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 -1.227094 1.505760 0.584395
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 -0.616539 1.184415 -0.000000 1.782960 0.726679
10 -1.184415 -0.616539 0.000000 1.782960 0.726679
11 -0.000000 0.000000 0.410549 0.168551 0.080170
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 -0.015384 -0.002822 0.000000 0.000245 0.000144
14 -0.002822 0.015384 0.000000 0.000245 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 0.036154 0.001307 0.000772
19 -0.000000 -0.000000 0.000000 0.000000 0.000000
20 -0.000000 -0.000000 0.009575 0.000092 0.000076
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.075301 eV f = 0.0000 <S**2> = 0.2660
-------------------------------------------------------------
1A -> 2A = 0.697348
1A -> 3A = -0.106970
1B -> 2B = -0.697348
1B -> 3B = -0.106970
-------------------------------------------------------------
Excitation n. 2: 10.077396 eV f = 0.0308 <S**2> = 0.2764
-------------------------------------------------------------
1A -> 2A = -0.697907
1B -> 2B = -0.697907
-------------------------------------------------------------
Excitation n. 3: 13.073450 eV f = 0.0078 <S**2> = 0.9531
-------------------------------------------------------------
1A -> 3A = 0.694997
1B -> 3B = -0.694997
-------------------------------------------------------------
Excitation n. 4: 13.091239 eV f = 0.0000 <S**2> = 0.9527
-------------------------------------------------------------
1A -> 2A = -0.103765
1A -> 3A = -0.694070
1B -> 2B = 0.103765
1B -> 3B = -0.694070
-------------------------------------------------------------
Excitation n. 5: 15.841378 eV f = 0.5844 <S**2> = 0.9192
-------------------------------------------------------------
1A -> 4A = 0.461107
1A -> 7A = 0.496870
1A -> 10A = -0.183748
1B -> 4B = 0.461107
1B -> 7B = 0.496870
1B -> 10B = -0.183748
-------------------------------------------------------------
Excitation n. 6: 16.086996 eV f = 0.0000 <S**2> = 0.9159
-------------------------------------------------------------
1A -> 4A = -0.474259
1A -> 7A = -0.486003
1A -> 10A = 0.183566
1B -> 4B = 0.474259
1B -> 7B = 0.486003
1B -> 10B = -0.183566
-------------------------------------------------------------
Excitation n. 7: 16.493155 eV f = 0.0000 <S**2> = 1.0006
-------------------------------------------------------------
1A -> 5A = -0.642898
1A -> 6A = -0.292085
1B -> 5B = -0.652385
1B -> 6B = -0.270233
-------------------------------------------------------------
Excitation n. 8: 16.493155 eV f = 0.0000 <S**2> = 1.0006
-------------------------------------------------------------
1A -> 5A = 0.292085
1A -> 6A = -0.642898
1B -> 5B = -0.270233
1B -> 6B = 0.652385
-------------------------------------------------------------
Excitation n. 9: 16.635768 eV f = 0.7267 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 5A = 0.622397
1A -> 6A = 0.333241
1B -> 5B = -0.668453
1B -> 6B = -0.227153
-------------------------------------------------------------
Excitation n. 10: 16.635768 eV f = 0.7267 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 5A = 0.333241
1A -> 6A = -0.622397
1B -> 5B = 0.227153
1B -> 6B = -0.668453
-------------------------------------------------------------
Excitation n. 11: 19.414384 eV f = 0.0802 <S**2> = 0.8734
-------------------------------------------------------------
1A -> 4A = 0.532556
1A -> 7A = -0.442755
1A -> 10A = 0.137016
1B -> 4B = 0.532556
1B -> 7B = -0.442755
1B -> 10B = 0.137016
-------------------------------------------------------------
Excitation n. 12: 19.442048 eV f = 0.0000 <S**2> = 0.8770
-------------------------------------------------------------
1A -> 4A = 0.521036
1A -> 7A = -0.453876
1A -> 10A = 0.144455
1B -> 4B = -0.521036
1B -> 7B = 0.453876
1B -> 10B = -0.144455
-------------------------------------------------------------
Excitation n. 13: 24.050591 eV f = 0.0001 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 8A = 0.378628
1A -> 9A = -0.596432
1B -> 8B = -0.705419
-------------------------------------------------------------
Excitation n. 14: 24.050591 eV f = 0.0001 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 8A = -0.596432
1A -> 9A = -0.378628
1B -> 9B = -0.705419
-------------------------------------------------------------
Excitation n. 15: 24.051158 eV f = 0.0000 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 8A = -0.447043
1A -> 9A = 0.547225
1B -> 8B = -0.705123
-------------------------------------------------------------
Excitation n. 16: 24.051158 eV f = 0.0000 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 8A = -0.547225
1A -> 9A = -0.447043
1B -> 9B = 0.705123
-------------------------------------------------------------
Excitation n. 17: 24.109441 eV f = 0.0000 <S**2> = 1.0026
-------------------------------------------------------------
1A -> 7A = 0.230585
1A -> 10A = 0.665631
1B -> 7B = -0.230585
1B -> 10B = -0.665631
-------------------------------------------------------------
Excitation n. 18: 24.122429 eV f = 0.0008 <S**2> = 0.9911
-------------------------------------------------------------
1A -> 7A = 0.225810
1A -> 10A = 0.667207
1B -> 7B = 0.225810
1B -> 10B = 0.667207
-------------------------------------------------------------
Excitation n. 19: 33.927186 eV f = 0.0000 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 11A = 0.704396
1B -> 11B = -0.704396
-------------------------------------------------------------
Excitation n. 20: 33.927819 eV f = 0.0001 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 11A = -0.704366
1B -> 11B = -0.704366
Thomas-Reiche-Kuhn sum rule = 2.157692
-------------------------------------------------------------------------------
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 = -0.9999067524
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.510 seconds
Total CPU time for QuAcK = 18.525 seconds
Reference in New Issue Copy Permalink