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sfBSE/output/H2/BSE/h2_bse_22.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.618190 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 2.9290754945
------------------
Nuclear repulsion energy = 0.3414046520
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.192 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9636507219 | -0.5465295892 | 1.000000 |
| 2 | -0.9975647535 | -0.4948864472 | 0.020258 |
| 3 | -1.0007326953 | -0.4871048887 | 0.015384 |
| 4 | -1.0028171409 | -0.4904406178 | 0.016424 |
| 5 | -1.0052584419 | -0.4977425563 | 0.017716 |
| 6 | -1.0080017500 | -0.5072675707 | 0.018276 |
| 7 | -1.0108017357 | -0.5181789887 | 0.017874 |
| 8 | -1.0133638488 | -0.5296152000 | 0.016507 |
| 9 | -1.0154583805 | -0.5406715842 | 0.014407 |
| 10 | -1.0169958457 | -0.5506056726 | 0.011945 |
| 11 | -1.0180212168 | -0.5589878611 | 0.009497 |
| 12 | -1.0186522755 | -0.5657095365 | 0.007287 |
| 13 | -1.0190165626 | -0.5708913985 | 0.005441 |
| 14 | -1.0192167679 | -0.5747701367 | 0.003980 |
| 15 | -1.0193228380 | -0.5776115757 | 0.002869 |
| 16 | -1.0193775506 | -0.5796611184 | 0.002046 |
| 17 | -1.0194052337 | -0.5811232536 | 0.001448 |
| 18 | -1.0194190498 | -0.5821582428 | 0.001019 |
| 19 | -1.0194258786 | -0.5828868717 | 0.000714 |
| 20 | -1.0194292309 | -0.5833978604 | 0.000500 |
| 21 | -1.0194308687 | -0.5837552581 | 0.000349 |
| 22 | -1.0194316662 | -0.5840047636 | 0.000243 |
| 23 | -1.0194320536 | -0.5841787205 | 0.000169 |
| 24 | -1.0194322415 | -0.5842998945 | 0.000118 |
| 25 | -1.0194323325 | -0.5843842479 | 0.000082 |
| 26 | -1.0194323766 | -0.5844429433 | 0.000057 |
| 27 | -1.0194323979 | -0.5844837728 | 0.000040 |
| 28 | -1.0194324082 | -0.5845121684 | 0.000028 |
| 29 | -1.0194324132 | -0.5845319136 | 0.000019 |
| 30 | -1.0194324156 | -0.5845456424 | 0.000013 |
| 31 | -1.0194324168 | -0.5845551872 | 0.000009 |
| 32 | -1.0194324174 | -0.5845618229 | 0.000006 |
| 33 | -1.0194324176 | -0.5845664359 | 0.000004 |
| 34 | -1.0194324178 | -0.5845696427 | 0.000003 |
| 35 | -1.0194324178 | -0.5845718719 | 0.000002 |
| 36 | -1.0194324179 | -0.5845734216 | 0.000002 |
| 37 | -1.0194324179 | -0.5845744988 | 0.000001 |
| 38 | -1.0194324179 | -0.5845752476 | 0.000001 |
| 39 | -1.0194324179 | -0.5845757682 | 0.000001 |
| 40 | -1.0194324179 | -0.5845761300 | 0.000000 |
| 41 | -1.0194324179 | -0.5845763815 | 0.000000 |
| 42 | -1.0194324179 | -0.5845765564 | 0.000000 |
| 43 | -1.0194324179 | -0.5845766779 | 0.000000 |
| 44 | -1.0194324179 | -0.5845767624 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7328569078 au
One-electron a energy: -0.8664284539 au
One-electron b energy: -0.8664284539 au
Kinetic energy: 0.9173581053 au
Kinetic a energy: 0.4586790526 au
Kinetic b energy: 0.4586790526 au
Potential energy: -2.6502150131 au
Potential a energy: -1.3251075065 au
Potential b energy: -1.3251075065 au
-------------------------------------------------
Two-electron energy: 0.3720198379 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.3720198379 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9565966003 au
Hartree aa energy: 0.2922883812 au
Hartree ab energy: 0.3720198379 au
Hartree bb energy: 0.2922883812 au
Exchange energy: -0.5845767624 au
Exchange a energy: -0.2922883812 au
Exchange b energy: -0.2922883812 au
-------------------------------------------------
Electronic energy: -1.3608370699 au
Nuclear repulsion: 0.3414046520 au
UHF energy: -1.0194324179 au
-------------------------------------------------
UHF HOMO a energy: -13.453543 eV
UHF LUMO a energy: 1.827687 eV
UHF HOMOa-LUMOa gap: 15.281230 eV
-------------------------------------------------
UHF HOMO b energy: -13.453543 eV
UHF LUMO b energy: 1.827687 eV
UHF HOMOb-LUMOb gap : 15.281230 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.881616
<S**2> (exact) : 0.000000
<S**2> : 0.635119
-------------------------------------------------
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 0.95081430 0.31647727 -0.09627634 -0.13890957 0.00000000
2 -0.00954933 0.01731768 -0.24170341 0.10802823 0.00000000
3 -0.01223739 -0.13470239 2.40957702 -1.03874089 0.00000000
4 0.00025386 0.62638583 -2.03981858 1.51724887 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49989817
6 0.00000000 0.00000000 0.00000000 0.00000000 0.18615006
7 0.00173412 0.01410518 0.01974800 0.15657682 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.80024535
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.67036810
10 -0.00381201 -0.06845455 -0.06966424 -0.56343503 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.99948619
12 0.00000000 0.00000000 0.00000000 0.00000000 0.37218463
13 0.01014110 -0.01852503 0.04470788 0.29427757 0.00000000
14 0.00078384 0.00120241 -0.02180177 0.00631678 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00162077
17 0.00078384 0.00120241 -0.02180177 0.00631678 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00060354
19 0.00082851 0.00170728 -0.02134277 0.00944894 0.00000000
20 0.00042793 0.01775463 -0.25413596 0.10255545 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01082444
23 0.00042793 0.01775463 -0.25413596 0.10255545 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00403076
25 0.00259896 0.00884658 -0.25714905 0.08219187 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.72780158
27 0.00000000 0.00000000 0.00000000 0.00000000 0.12120196
28 0.00085339 0.01060576 0.00894734 0.10049056 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.32548276
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.32464622
32 0.00000000 0.00000000 0.00000000 0.00000000 0.27101581
33 0.00085339 0.01060576 0.00894734 0.10049056 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.12089045
35 0.00253064 0.02297718 0.03148426 0.22564487 0.00000000
36 0.23240055 -0.73005102 -0.08212542 0.10512066 0.00000000
37 -0.01772643 -0.02864387 -0.10488076 -0.34191653 0.00000000
38 -0.05057262 0.74087651 0.93785196 2.71844897 0.00000000
39 -0.03473840 -1.14067850 -0.11645703 -2.38160023 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.39800974
41 0.00000000 0.00000000 0.00000000 0.00000000 0.14820926
42 -0.00306846 0.02490711 -0.09562994 0.06221632 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.44293505
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.53731433
45 0.00183060 -0.09605961 0.35243779 -0.22466902 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.73371125
47 0.00000000 0.00000000 0.00000000 0.00000000 0.27321643
48 -0.01600540 0.03376488 -0.15018083 0.11019826 0.00000000
49 0.00063147 -0.00791554 -0.00999074 -0.02126685 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00164956
52 0.00063147 -0.00791554 -0.00999074 -0.02126685 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061426
54 0.00104543 -0.00822420 -0.00760738 -0.02272631 0.00000000
55 0.00053411 -0.07559137 -0.10283319 -0.28989950 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01181466
58 0.00053411 -0.07559137 -0.10283319 -0.28989950 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00439950
60 0.00402084 -0.07229625 -0.12007810 -0.27957516 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.58172276
62 0.00000000 0.00000000 0.00000000 0.00000000 0.09687522
63 -0.00095702 0.01741425 -0.05969096 0.04337118 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.26015433
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25875983
67 0.00000000 0.00000000 0.00000000 0.00000000 0.21661957
68 -0.00095702 0.01741425 -0.05969096 0.04337118 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.09635594
70 -0.00329180 0.03705612 -0.14134598 0.08604597 0.00000000
6 7 8 9 10
1 0.00000000 0.09926237 0.00000000 0.00000000 0.61666292
2 0.00000000 0.08404775 0.00000000 0.00000000 -0.04168670
3 0.00000000 -0.84406191 0.00000000 0.00000000 0.15249251
4 0.00000000 0.34806996 0.00000000 0.00000000 1.00427429
5 -0.18615006 0.00000000 0.51320509 0.03648848 0.00000000
6 0.49989817 0.00000000 0.03648848 -0.51320509 0.00000000
7 0.00000000 0.53088478 0.00000000 0.00000000 0.71418183
8 0.67036810 0.00000000 -1.86332196 -0.13248075 0.00000000
9 -1.80024535 0.00000000 -0.13248075 1.86332196 0.00000000
10 0.00000000 -1.92987234 0.00000000 0.00000000 -2.62606956
11 -0.37218463 0.00000000 1.16823851 0.08306085 0.00000000
12 0.99948619 0.00000000 0.08306085 -1.16823851 0.00000000
13 0.00000000 1.10533149 0.00000000 0.00000000 2.35518070
14 0.00000000 0.00357237 0.00000000 0.00000000 0.01568323
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00060354 0.00000000 0.00041263 0.00002934 0.00000000
17 0.00000000 0.00357237 0.00000000 0.00000000 0.01568323
18 0.00162077 0.00000000 0.00002934 -0.00041263 0.00000000
19 0.00000000 0.00727690 0.00000000 0.00000000 0.00089213
20 0.00000000 0.08476382 0.00000000 0.00000000 0.02837375
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00403076 0.00000000 -0.00107213 -0.00007623 0.00000000
23 0.00000000 0.08476382 0.00000000 0.00000000 0.02837375
24 -0.01082444 0.00000000 -0.00007623 0.00107213 0.00000000
25 0.00000000 0.06375142 0.00000000 0.00000000 0.11546090
26 -0.27101581 0.00000000 0.74175273 0.05273804 0.00000000
27 0.32548276 0.00000000 0.02358517 -0.33172190 0.00000000
28 0.00000000 0.33835620 0.00000000 0.00000000 0.45694320
29 -0.12120196 0.00000000 0.33172190 0.02358517 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.12089045 0.00000000 0.33502681 0.02382015 0.00000000
32 0.72780158 0.00000000 0.05273804 -0.74175273 0.00000000
33 0.00000000 0.33835620 0.00000000 0.00000000 0.45694320
34 0.32464622 0.00000000 0.02382015 -0.33502681 0.00000000
35 0.00000000 0.78409368 0.00000000 0.00000000 1.01138248
36 0.00000000 0.02415403 0.00000000 0.00000000 -0.39482522
37 0.00000000 0.13308428 0.00000000 0.00000000 0.16412623
38 0.00000000 -1.13668719 0.00000000 0.00000000 -0.70530580
39 0.00000000 0.40878340 0.00000000 0.00000000 -0.94624762
40 -0.14820926 0.00000000 -0.67046962 -0.04766987 0.00000000
41 0.39800974 0.00000000 -0.04766987 0.67046962 0.00000000
42 0.00000000 -0.50017225 0.00000000 0.00000000 0.80891320
43 0.53731433 0.00000000 2.44734307 0.17400419 0.00000000
44 -1.44293505 0.00000000 0.17400419 -2.44734307 0.00000000
45 0.00000000 1.82971814 0.00000000 0.00000000 -2.98677440
46 -0.27321643 0.00000000 -1.42436993 -0.10127160 0.00000000
47 0.73371125 0.00000000 -0.10127160 1.42436993 0.00000000
48 0.00000000 -0.93335989 0.00000000 0.00000000 2.48913948
49 0.00000000 0.00426046 0.00000000 0.00000000 -0.01072772
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00061426 0.00000000 0.00026721 0.00001900 0.00000000
52 0.00000000 0.00426046 0.00000000 0.00000000 -0.01072772
53 -0.00164956 0.00000000 0.00001900 -0.00026721 0.00000000
54 0.00000000 0.00937120 0.00000000 0.00000000 0.00369536
55 0.00000000 0.11339098 0.00000000 0.00000000 0.05068704
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00439950 0.00000000 0.00066715 0.00004743 0.00000000
58 0.00000000 0.11339098 0.00000000 0.00000000 0.05068704
59 0.01181466 0.00000000 0.00004743 -0.00066715 0.00000000
60 0.00000000 0.08593455 0.00000000 0.00000000 -0.03525831
61 -0.21661957 0.00000000 -0.97272583 -0.06916005 0.00000000
62 0.26015433 0.00000000 -0.03092932 0.43501622 0.00000000
63 0.00000000 -0.31955499 0.00000000 0.00000000 0.51730125
64 -0.09687522 0.00000000 -0.43501622 -0.03092932 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.09635594 0.00000000 -0.43813576 -0.03115111 0.00000000
67 0.58172276 0.00000000 -0.06916005 0.97272583 0.00000000
68 0.00000000 -0.31955499 0.00000000 0.00000000 0.51730125
69 0.25875983 0.00000000 -0.03115111 0.43813576 0.00000000
70 0.00000000 -0.74205765 0.00000000 0.00000000 1.15262263
11 12 13 14 15
1 -2.64791088 -0.79535978 -0.21402019 0.00000000 0.00000000
2 -1.41611474 -0.65254607 -0.07191954 0.00000000 0.00000000
3 6.89335282 3.15378178 0.38423371 0.00000000 0.00000000
4 -0.60817457 -0.46841493 -0.05052807 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.35308119 -1.54598060
6 0.00000000 0.00000000 0.00000000 -1.54598060 -0.35308119
7 0.22766312 0.03411360 -1.45768141 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.33773509 5.85732847
9 0.00000000 0.00000000 0.00000000 5.85732847 1.33773509
10 -0.87741416 -0.13116136 5.61240869 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.25669815 -1.12396350
12 0.00000000 0.00000000 0.00000000 -1.12396350 -0.25669815
13 0.67630031 0.83515750 -1.23071138 0.00000000 0.00000000
14 -0.05405420 -0.00818396 0.01014520 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00962439 -0.04214078
17 -0.05405420 -0.00818396 0.01014520 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.04214078 -0.00962439
19 -0.05838739 -0.02628071 -0.00851712 0.00000000 0.00000000
20 -0.96657036 -0.40249818 -0.07407913 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.07428102 0.32524253
23 -0.96657036 -0.40249818 -0.07407913 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.32524253 0.07428102
25 -0.97516796 -0.23638226 0.11531881 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.52225102 -2.28669773
27 0.00000000 0.00000000 0.00000000 -1.02264231 -0.23355776
28 0.13657764 0.01802793 -0.94350034 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.23355776 -1.02264231
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.23175780 -1.01476111
32 0.00000000 0.00000000 0.00000000 -2.28669773 -0.52225102
33 0.13657764 0.01802793 -0.94350034 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -1.01476111 -0.23175780
35 0.33315795 0.04448090 -2.19373452 0.00000000 0.00000000
36 -0.96301761 2.71294118 -0.26812235 0.00000000 0.00000000
37 -0.26216502 1.51264053 -0.11821624 0.00000000 0.00000000
38 1.29516140 -7.37430447 0.56744306 0.00000000 0.00000000
39 0.00243808 0.72503729 0.00627786 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.26203668 -1.14733846
41 0.00000000 0.00000000 0.00000000 -1.14733846 -0.26203668
42 0.00093138 0.19997239 1.34663481 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.98671113 4.32035555
44 0.00000000 0.00000000 0.00000000 4.32035555 0.98671113
45 0.00870921 -0.77729781 -5.16149504 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.17549457 -0.76841023
47 0.00000000 0.00000000 0.00000000 -0.76841023 -0.17549457
48 0.57149104 0.93761308 1.02839152 0.00000000 0.00000000
49 -0.02608007 0.05182249 0.01059961 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00940652 0.04118682
52 -0.02608007 0.05182249 0.01059961 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.04118682 0.00940652
54 -0.01222962 0.06480537 -0.01076241 0.00000000 0.00000000
55 -0.23154499 1.04768510 -0.10170566 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.07235553 -0.31681170
58 -0.23154499 1.04768510 -0.10170566 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.31681170 -0.07235553
60 -0.37598776 0.96483501 0.10193628 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.38819125 -1.69971148
62 0.00000000 0.00000000 0.00000000 -0.76013408 -0.17360441
63 0.00310978 0.11849122 0.87106353 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.17360441 -0.76013408
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.17116269 -0.74944292
67 0.00000000 0.00000000 0.00000000 -1.69971148 -0.38819125
68 0.00310978 0.11849122 0.87106353 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.74944292 -0.17116269
70 -0.00598693 0.29232787 2.03172628 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 -0.06146677 -0.80029964 0.19688150 -2.14067283
67 0.00000000 1.68596055 -0.12948968 4.87505901 0.44836787
68 1.20603525 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00000000 0.80029964 -0.06146677 2.14067283 0.19688150
70 2.43124203 0.00000000 0.00000000 0.00000000 0.00000000
66 67 68 69 70
1 7.79714254 3.57494138 6.09587683 -55.01221794 -55.68002417
2 -1.55834578 -0.88041627 -1.48018389 26.63206337 26.81757285
3 -5.07392586 -2.16269181 -3.52809113 32.25450477 33.32614508
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25 1.20315637 -0.02610417 1.43090025 -3.27105027 -3.80167341
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28 -2.53763276 -0.31632544 0.10128562 0.11503773 0.48340392
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -2.53763276 -0.31632544 0.10128562 0.11503773 0.48340392
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35 -4.97821583 -0.82600453 1.28305563 0.19708006 0.84231203
36 -2.24630754 8.27913408 -6.72895068 -54.37509578 56.30567096
37 0.32346230 -1.74797333 1.61301506 26.32457794 -27.11987422
38 1.58284003 -5.29770703 3.93891528 31.87259384 -33.69239732
39 0.68366799 -2.29700658 1.61633304 15.39680334 -15.61398527
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 5.53313943 -8.50141895 -0.96840063 0.33827558 -2.21106367
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.33939684 0.58372457 0.77997115 0.01927830 0.24946724
49 0.18379754 -0.28959562 0.12260643 -3.51917691 3.61530906
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.18379754 -0.28959562 0.12260643 -3.51917691 3.61530906
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.19208016 -0.68768157 0.70723291 -3.44866103 3.58454027
55 -0.11115614 0.41599518 -0.19420409 -3.27378862 3.44029657
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.11115614 0.41599518 -0.19420409 -3.27378862 3.44029657
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.79730715 0.87594926 -1.47135175 -3.22743408 3.83858935
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.31555198 2.15128650 0.13086993 -0.10951385 0.48461939
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 -1.31555198 2.15128650 0.13086993 -0.10951385 0.48461939
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -2.39944898 4.38452380 1.34794957 -0.18724680 0.84433881
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.23240055 0.73005102 -0.08212542 0.10512066 0.00000000
2 -0.01772643 0.02864387 -0.10488076 -0.34191653 0.00000000
3 -0.05057262 -0.74087651 0.93785196 2.71844897 0.00000000
4 -0.03473840 1.14067850 -0.11645703 -2.38160023 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.40791540
6 0.00000000 0.00000000 0.00000000 0.00000000 0.11824874
7 0.00306846 0.02490711 0.09562994 -0.06221632 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.47884679
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.42869618
10 -0.00183060 -0.09605961 -0.35243779 0.22466902 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.21798570
13 0.01600540 0.03376488 0.15018083 -0.11019826 0.00000000
14 0.00063147 0.00791554 -0.00999074 -0.02126685 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00169062
17 0.00063147 0.00791554 -0.00999074 -0.02126685 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00049009
19 0.00104543 0.00822420 -0.00760738 -0.02272631 0.00000000
20 0.00053411 0.07559137 -0.10283319 -0.28989950 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01210871
23 0.00053411 0.07559137 -0.10283319 -0.28989950 0.00000000
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25 0.00402084 0.07229625 -0.12007810 -0.27957516 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.59620067
27 0.00000000 0.00000000 0.00000000 0.00000000 0.07729188
28 0.00095702 0.01741425 0.05969096 -0.04337118 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.26662904
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.26519984
32 0.00000000 0.00000000 0.00000000 0.00000000 0.17282990
33 0.00095702 0.01741425 0.05969096 -0.04337118 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.07687758
35 0.00329180 0.03705612 0.14134598 -0.08604597 0.00000000
36 0.95081430 -0.31647727 -0.09627634 -0.13890957 0.00000000
37 -0.00954933 -0.01731768 -0.24170341 0.10802823 0.00000000
38 -0.01223739 0.13470239 2.40957702 -1.03874089 0.00000000
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48 -0.01014110 -0.01852503 -0.04470788 -0.29427757 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00166111
52 0.00078384 -0.00120241 -0.02180177 0.00631678 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048153
54 0.00082851 -0.00170728 -0.02134277 0.00944894 0.00000000
55 0.00042793 -0.01775463 -0.25413596 0.10255545 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01109384
58 0.00042793 -0.01775463 -0.25413596 0.10255545 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00321594
60 0.00259896 -0.00884658 -0.25714905 0.08219187 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.74591509
62 0.00000000 0.00000000 0.00000000 0.00000000 0.09670097
63 -0.00085339 0.01060576 -0.00894734 -0.10049056 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.33358337
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00085339 0.01060576 -0.00894734 -0.10049056 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.09645243
70 -0.00253064 0.02297718 -0.03148426 -0.22564487 0.00000000
6 7 8 9 10
1 0.00000000 -0.02415403 0.00000000 0.00000000 -0.39482522
2 0.00000000 -0.13308428 0.00000000 0.00000000 0.16412623
3 0.00000000 1.13668719 0.00000000 0.00000000 -0.70530580
4 0.00000000 -0.40878340 0.00000000 0.00000000 -0.94624762
5 0.11824874 0.00000000 -0.18493792 -0.64621969 0.00000000
6 -0.40791540 0.00000000 -0.64621969 0.18493792 0.00000000
7 0.00000000 -0.50017225 0.00000000 0.00000000 -0.80891320
8 -0.42869618 0.00000000 0.67505900 2.35882618 0.00000000
9 1.47884679 0.00000000 2.35882618 -0.67505900 0.00000000
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11 0.21798570 0.00000000 -0.39288882 -1.37285250 0.00000000
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17 0.00000000 -0.00426046 0.00000000 0.00000000 -0.01072772
18 -0.00169062 0.00000000 -0.00025754 0.00007370 0.00000000
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25 0.00000000 -0.08593455 0.00000000 0.00000000 -0.03525831
26 0.17282990 0.00000000 -0.26831029 -0.93754373 0.00000000
27 -0.26662904 0.00000000 -0.41928230 0.11999201 0.00000000
28 0.00000000 -0.31955499 0.00000000 0.00000000 -0.51730125
29 0.07729188 0.00000000 -0.11999201 -0.41928230 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.59620067 0.00000000 -0.93754373 0.26831029 0.00000000
33 0.00000000 -0.31955499 0.00000000 0.00000000 -0.51730125
34 -0.26519984 0.00000000 -0.42228901 0.12085248 0.00000000
35 0.00000000 -0.74205765 0.00000000 0.00000000 -1.15262263
36 0.00000000 -0.09926237 0.00000000 0.00000000 0.61666292
37 0.00000000 -0.08404775 0.00000000 0.00000000 -0.04168670
38 0.00000000 0.84406191 0.00000000 0.00000000 0.15249251
39 0.00000000 -0.34806996 0.00000000 0.00000000 1.00427429
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43 -0.53485312 0.00000000 -0.51396646 -1.79592827 0.00000000
44 1.84504983 0.00000000 -1.79592827 0.51396646 0.00000000
45 0.00000000 -1.92987234 0.00000000 0.00000000 2.62606956
46 0.29694747 0.00000000 0.32223922 1.12598499 0.00000000
47 -1.02436138 0.00000000 1.12598499 -0.32223922 0.00000000
48 0.00000000 1.10533149 0.00000000 0.00000000 -2.35518070
49 0.00000000 -0.00357237 0.00000000 0.00000000 0.01568323
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51 -0.00048153 0.00000000 -0.00011382 -0.00039770 0.00000000
52 0.00000000 -0.00357237 0.00000000 0.00000000 0.01568323
53 0.00166111 0.00000000 -0.00039770 0.00011382 0.00000000
54 0.00000000 -0.00727690 0.00000000 0.00000000 0.00089213
55 0.00000000 -0.08476382 0.00000000 0.00000000 0.02837375
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00321594 0.00000000 0.00029573 0.00103335 0.00000000
58 0.00000000 -0.08476382 0.00000000 0.00000000 0.02837375
59 -0.01109384 0.00000000 0.00103335 -0.00029573 0.00000000
60 0.00000000 -0.06375142 0.00000000 0.00000000 0.11546090
61 0.21622994 0.00000000 0.20460019 0.71492459 0.00000000
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69 -0.33272601 0.00000000 0.32290937 -0.09241159 0.00000000
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11 12 13 14 15
1 0.96301761 2.71294118 0.26812235 0.00000000 0.00000000
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16 17 18 19 20
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -2.39944898 -4.38452380 -1.34794957 0.18724680 0.84433881
36 -7.79714254 3.57494138 6.09587683 -55.01221795 55.68002416
37 1.55834578 -0.88041627 -1.48018389 26.63206337 -26.81757285
38 5.07392586 -2.16269181 -3.52809113 32.25450478 -33.32614508
39 2.19930790 -0.93924395 -1.44595899 15.57336069 -15.43676432
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -2.10455443 0.01196393 0.34686513 -0.11098531 0.61529259
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 10.22806047 -0.97921220 0.85260433 0.36363590 -2.20739510
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.66573423 0.07491103 -0.77000362 0.01633092 0.24971060
49 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.66822896 -0.29604660 -0.67009754 -3.48947901 3.54505488
55 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -1.20315637 -0.02610417 1.43090025 -3.27105027 3.80167341
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392
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 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -4.97821583 0.82600453 -1.28305563 -0.19708006 0.84231203
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49440859
2 0.06716627
3 0.24279687
4 0.35032358
5 0.43271269
6 0.43271269
7 0.58724512
8 0.64827696
9 0.64827696
10 0.93427351
11 1.15757671
12 1.24043827
13 1.66072163
14 1.76158540
15 1.76158540
16 1.93621634
17 1.93621634
18 1.96488814
19 1.96488814
20 1.98162550
21 1.98162550
22 2.20883438
23 2.20883438
24 2.26077118
25 2.50319251
26 2.67784234
27 2.67784234
28 3.05368037
29 3.12245831
30 3.60796245
31 4.41160494
32 4.41160494
33 4.53751079
34 4.53751079
35 4.60555264
36 4.83633927
37 5.71819872
38 5.71819872
39 5.87888780
40 5.89340273
41 5.89340273
42 6.04436767
43 6.04436767
44 6.09334665
45 6.09334665
46 6.26798101
47 6.26798101
48 6.85912056
49 6.85912056
50 7.85499781
51 8.08801548
52 8.08801548
53 8.16721740
54 8.16721740
55 8.21622371
56 8.21622371
57 8.58151857
58 8.58151857
59 8.72638861
60 9.22638518
61 9.59788725
62 9.71140244
63 9.71140244
64 9.75927241
65 9.75927241
66 9.89410110
67 9.94265550
68 10.17296119
69 22.60818691
70 23.45456523
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49440859
2 0.06716627
3 0.24279687
4 0.35032358
5 0.43271269
6 0.43271269
7 0.58724512
8 0.64827696
9 0.64827696
10 0.93427351
11 1.15757671
12 1.24043827
13 1.66072163
14 1.76158540
15 1.76158540
16 1.93621634
17 1.93621634
18 1.96488814
19 1.96488814
20 1.98162550
21 1.98162550
22 2.20883438
23 2.20883438
24 2.26077118
25 2.50319251
26 2.67784234
27 2.67784234
28 3.05368037
29 3.12245831
30 3.60796245
31 4.41160494
32 4.41160494
33 4.53751079
34 4.53751079
35 4.60555264
36 4.83633927
37 5.71819872
38 5.71819872
39 5.87888780
40 5.89340273
41 5.89340273
42 6.04436767
43 6.04436767
44 6.09334665
45 6.09334665
46 6.26798101
47 6.26798101
48 6.85912056
49 6.85912056
50 7.85499781
51 8.08801548
52 8.08801548
53 8.16721740
54 8.16721740
55 8.21622371
56 8.21622371
57 8.58151857
58 8.58151857
59 8.72638861
60 9.22638518
61 9.59788725
62 9.71140244
63 9.71140244
64 9.75927241
65 9.75927241
66 9.89410110
67 9.94265550
68 10.17296119
69 22.60818691
70 23.45456523
Total CPU time for UHF = 3.832 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.931 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 | 0.568167 | 15.460610 |
| 2 | 0.615660 | 16.752959 |
| 3 | 0.751948 | 20.461554 |
| 4 | 0.791750 | 21.544604 |
| 5 | 0.850153 | 23.133835 |
| 6 | 0.906545 | 24.668356 |
| 7 | 0.939323 | 25.560273 |
| 8 | 0.939323 | 25.560273 |
| 9 | 1.007163 | 27.406303 |
| 10 | 1.007163 | 27.406303 |
| 11 | 1.099453 | 29.917628 |
| 12 | 1.143865 | 31.126147 |
| 13 | 1.154584 | 31.417830 |
| 14 | 1.154584 | 31.417830 |
| 15 | 1.179201 | 32.087706 |
| 16 | 1.179201 | 32.087706 |
| 17 | 1.441091 | 39.214082 |
| 18 | 1.464529 | 39.851856 |
| 19 | 1.682313 | 45.778063 |
| 20 | 1.728321 | 47.029998 |
-------------------------------------------------------------
*** 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| -13.453543 -13.453543| 0.060731 0.060731| 0.947745 0.947745| -13.395985 -13.395985|
| 2| 1.827687 1.827687| -0.870972 -0.870972| 0.972639 0.972639| 0.980546 0.980546|
| 3| 6.606839 6.606839| -0.273133 -0.273133| 0.989680 0.989680| 6.336525 6.336525|
| 4| 9.532790 9.532790| -1.055339 -1.055339| 0.962256 0.962256| 8.517283 8.517283|
| 5| 11.774712 11.774712| -0.607646 -0.607646| 0.979654 0.979654| 11.179429 11.179429|
| 6| 11.774712 11.774712| -0.607646 -0.607646| 0.979654 0.979654| 11.179429 11.179429|
| 7| 15.979754 15.979754| -1.224138 -1.224138| 0.830985 0.830985| 14.962513 14.962513|
| 8| 17.640515 17.640515| -0.827437 -0.827437| 0.958751 0.958751| 16.847209 16.847209|
| 9| 17.640515 17.640515| -0.827437 -0.827437| 0.958751 0.958751| 16.847209 16.847209|
| 10| 25.422877 25.422877| -1.033669 -1.033669| 0.780035 0.780035| 24.616579 24.616579|
| 11| 31.499267 31.499267| -0.185805 -0.185805| 0.192979 0.192979| 31.463410 31.463410|
| 12| 33.754045 33.754045| -2.358237 -2.358237| 0.232173 0.232173| 33.206525 33.206525|
| 13| 45.190537 45.190537| -1.248138 -1.248138| 0.662029 0.662029| 44.364234 44.364234|
| 14| 47.935180 47.935180| -0.981878 -0.981878| 0.756976 0.756976| 47.191922 47.191922|
| 15| 47.935180 47.935180| -0.981878 -0.981878| 0.756976 0.756976| 47.191922 47.191922|
| 16| 52.687130 52.687130| -1.501969 -1.501969| 0.263211 0.263211| 52.291796 52.291796|
| 17| 52.687130 52.687130| -1.501969 -1.501969| 0.263211 0.263211| 52.291796 52.291796|
| 18| 53.467330 53.467330| -0.930511 -0.930511| 0.801494 0.801494| 52.721531 52.721531|
| 19| 53.467330 53.467330| -0.930511 -0.930511| 0.801494 0.801494| 52.721531 52.721531|
| 20| 53.922776 53.922776| -0.613666 -0.613666| 0.895957 0.895957| 53.372958 53.372958|
| 21| 53.922776 53.922776| -0.613666 -0.613666| 0.895957 0.895957| 53.372958 53.372958|
| 22| 60.105445 60.105445| -1.226281 -1.226281| 0.910769 0.910769| 58.988586 58.988586|
| 23| 60.105445 60.105445| -1.226281 -1.226281| 0.910769 0.910769| 58.988586 58.988586|
| 24| 61.518717 61.518717| -6.860716 -6.860716| 0.061106 0.061106| 61.099485 61.099485|
| 25| 68.115338 68.115338| -1.274668 -1.274668| 0.356696 0.356696| 67.660668 67.660668|
| 26| 72.867802 72.867802| 0.742043 0.742043| 0.120498 0.120498| 72.957216 72.957216|
| 27| 72.867802 72.867802| 0.742043 0.742043| 0.120498 0.120498| 72.957216 72.957216|
| 28| 83.094875 83.094875| -0.468017 -0.468017| 0.380993 0.380993| 82.916564 82.916564|
| 29| 84.966418 84.966418| 2.723734 2.723734| 0.044834 0.044834| 85.088535 85.088535|
| 30| 98.177659 98.177659| 4.700425 4.700425| 0.035118 0.035118| 98.342730 98.342730|
| 31| 120.045885 120.045885| -1.013545 -1.013545| 0.819752 0.819752| 119.215029 119.215029|
| 32| 120.045885 120.045885| -1.013545 -1.013545| 0.819752 0.819752| 119.215029 119.215029|
| 33| 123.471958 123.471958| -1.381285 -1.381285| 0.672508 0.672508| 122.543032 122.543032|
| 34| 123.471958 123.471958| -1.381285 -1.381285| 0.672508 0.672508| 122.543032 122.543032|
| 35| 125.323471 125.323471| -0.366412 -0.366412| 0.598675 0.598675| 125.104109 125.104109|
| 36| 131.603495 131.603495| -1.415820 -1.415820| 0.673228 0.673228| 130.650326 130.650326|
| 37| 155.600113 155.600113| -0.256290 -0.256290| 0.791843 0.791843| 155.397171 155.397171|
| 38| 155.600113 155.600113| -0.256290 -0.256290| 0.791843 0.791843| 155.397171 155.397171|
| 39| 159.972685 159.972685| -0.839149 -0.839149| 0.359800 0.359800| 159.670760 159.670760|
| 40| 160.367657 160.367657| -0.948961 -0.948961| 0.928859 0.928859| 159.486206 159.486206|
| 41| 160.367657 160.367657| -0.948961 -0.948961| 0.928859 0.928859| 159.486206 159.486206|
| 42| 164.475622 164.475622| -1.285511 -1.285511| 0.937024 0.937024| 163.271067 163.271067|
| 43| 164.475622 164.475622| -1.285511 -1.285511| 0.937024 0.937024| 163.271067 163.271067|
| 44| 165.808408 165.808408| -1.386451 -1.386451| 0.929896 0.929896| 164.519153 164.519153|
| 45| 165.808408 165.808408| -1.386451 -1.386451| 0.929896 0.929896| 164.519153 164.519153|
| 46| 170.560451 170.560451| -2.045411 -2.045411| 0.784620 0.784620| 168.955580 168.955580|
| 47| 170.560451 170.560451| -2.045411 -2.045411| 0.784620 0.784620| 168.955580 168.955580|
| 48| 186.646177 186.646177| 1.018653 1.018653| 0.434432 0.434432| 187.088713 187.088713|
| 49| 186.646177 186.646177| 1.018653 1.018653| 0.434432 0.434432| 187.088713 187.088713|
| 50| 213.745378 213.745378| -2.384879 -2.384879| 0.151174 0.151174| 213.384845 213.384845|
| 51| 220.086111 220.086111| -2.853479 -2.853479| 0.488996 0.488996| 218.690771 218.690771|
| 52| 220.086111 220.086111| -2.853479 -2.853479| 0.488996 0.488996| 218.690771 218.690771|
| 53| 222.241305 222.241305| -3.547605 -3.547605| 0.336466 0.336466| 221.047656 221.047656|
| 54| 222.241305 222.241305| -3.547605 -3.547605| 0.336466 0.336466| 221.047656 221.047656|
| 55| 223.574835 223.574835| -3.092690 -3.092690| 0.598657 0.598657| 221.723376 221.723376|
| 56| 223.574835 223.574835| -3.092690 -3.092690| 0.598657 0.598657| 221.723376 221.723376|
| 57| 233.515014 233.515014| -4.601158 -4.601158| 0.111155 0.111155| 233.003574 233.003574|
| 58| 233.515014 233.515014| -4.601158 -4.601158| 0.111155 0.111155| 233.003574 233.003574|
| 59| 237.457129 237.457129| -5.127923 -5.127923| 0.159945 0.159945| 236.636943 236.636943|
| 60| 251.062729 251.062729| -3.923883 -3.923883| 0.545011 0.545011| 248.924168 248.924168|
| 61| 261.171815 261.171815| -3.909432 -3.909432| 0.225482 0.225482| 260.290307 260.290307|
| 62| 264.260720 264.260720| -2.370333 -2.370333| 0.793275 0.793275| 262.380395 262.380395|
| 63| 264.260720 264.260720| -2.370333 -2.370333| 0.793275 0.793275| 262.380395 262.380395|
| 64| 265.563329 265.563329| -2.468900 -2.468900| 0.741055 0.741055| 263.733739 263.733739|
| 65| 265.563329 265.563329| -2.468900 -2.468900| 0.741055 0.741055| 263.733739 263.733739|
| 66| 269.232204 269.232204| -2.628338 -2.628338| 0.824618 0.824618| 267.064829 267.064829|
| 67| 270.553437 270.553437| -2.993622 -2.993622| 0.516411 0.516411| 269.007497 269.007497|
| 68| 276.820374 276.820374| -7.950418 -7.950418| 0.154759 0.154759| 275.589978 275.589978|
| 69| 615.200101 615.200101| -1.088023 -1.088023| 0.966607 0.966607| 614.148411 614.148411|
| 70| 638.231228 638.231228| -5.402894 -5.402894| 0.218152 0.218152| 637.052576 637.052576|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.395985 eV
UG0W0 LUMO energy: 0.980546 eV
UG0W0 HOMO-LUMO gap : 14.376531 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.057529 au
RPA@UG0W0 correlation energy: -0.038097 au
GM@UG0W0 total energy : -1.090414 au
GM@UG0W0 correlation energy: -0.070982 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.217823 | 5.927270 |
| 2 | 0.299739 | 8.156307 |
| 3 | 0.453819 | 12.349037 |
| 4 | 0.494352 | 13.451996 |
| 5 | 0.544125 | 14.806403 |
| 6 | 0.544125 | 14.806403 |
| 7 | 0.548520 | 14.925998 |
| 8 | 0.582117 | 15.840199 |
| 9 | 0.621264 | 16.905455 |
| 10 | 0.621264 | 16.905455 |
| 11 | 0.702862 | 19.125852 |
| 12 | 0.753183 | 20.495164 |
| 13 | 0.795997 | 21.660174 |
| 14 | 0.795997 | 21.660174 |
| 15 | 0.823918 | 22.419940 |
| 16 | 0.823918 | 22.419940 |
| 17 | 1.084671 | 29.515414 |
| 18 | 1.109344 | 30.186784 |
| 19 | 1.288928 | 35.073527 |
| 20 | 1.314423 | 35.767260 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
2 -0.000000 -0.000000 -1.480712 2.192508 0.438120
3 -0.000000 -0.000000 0.269460 0.072608 0.021967
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
6 0.000000 0.000000 -0.000000 0.000000 0.000000
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
8 0.000000 -0.000000 -0.239851 0.057528 0.022326
9 1.265930 0.430039 -0.000000 1.787513 0.740345
10 -0.430039 1.265930 -0.000000 1.787513 0.740345
11 -0.000000 -0.000000 0.591128 0.349432 0.163735
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 -0.223436 0.004413 0.000000 0.049943 0.026503
14 0.004413 0.223436 0.000000 0.049943 0.026503
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 -0.149831 0.022449 0.016603
19 0.000000 0.000000 -0.067526 0.004560 0.003918
20 0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.927270 eV f = 0.0000 <S**2> = 0.7498
-------------------------------------------------------------
1A -> 2A = 0.683483
1A -> 4A = -0.177455
1B -> 2B = -0.683483
1B -> 4B = -0.177455
-------------------------------------------------------------
Excitation n. 2: 8.156307 eV f = 0.4381 <S**2> = 0.0824
-------------------------------------------------------------
1A -> 2A = 0.692674
1A -> 3A = -0.120069
1B -> 2B = 0.692674
1B -> 3B = 0.120069
-------------------------------------------------------------
Excitation n. 3: 12.349037 eV f = 0.0220 <S**2> = 1.5247
-------------------------------------------------------------
1A -> 2A = 0.131202
1A -> 3A = 0.684579
1B -> 2B = 0.131202
1B -> 3B = -0.684579
-------------------------------------------------------------
Excitation n. 4: 13.451996 eV f = 0.0000 <S**2> = 0.9311
-------------------------------------------------------------
1A -> 3A = 0.676770
1A -> 4A = -0.188845
1B -> 3B = 0.676770
1B -> 4B = -0.188845
-------------------------------------------------------------
Excitation n. 5: 14.806403 eV f = 0.0000 <S**2> = 1.5546
-------------------------------------------------------------
1A -> 5A = 0.389104
1A -> 6A = -0.586765
1B -> 5B = -0.431596
1B -> 6B = -0.556256
-------------------------------------------------------------
Excitation n. 6: 14.806403 eV f = 0.0000 <S**2> = 1.5546
-------------------------------------------------------------
1A -> 5A = 0.586765
1A -> 6A = 0.389104
1B -> 5B = -0.556256
1B -> 6B = 0.431596
-------------------------------------------------------------
Excitation n. 7: 14.925998 eV f = 0.0000 <S**2> = 1.0468
-------------------------------------------------------------
1A -> 2A = -0.166126
1A -> 3A = -0.202451
1A -> 4A = -0.654589
1B -> 2B = 0.166126
1B -> 3B = -0.202451
1B -> 4B = -0.654589
-------------------------------------------------------------
Excitation n. 8: 15.840199 eV f = 0.0223 <S**2> = 0.4234
-------------------------------------------------------------
1A -> 3A = 0.106402
1A -> 4A = -0.696040
1B -> 3B = -0.106402
1B -> 4B = 0.696040
-------------------------------------------------------------
Excitation n. 9: 16.905455 eV f = 0.7403 <S**2> = 0.4714
-------------------------------------------------------------
1A -> 5A = 0.700778
1B -> 5B = 0.700353
-------------------------------------------------------------
Excitation n. 10: 16.905455 eV f = 0.7403 <S**2> = 0.4714
-------------------------------------------------------------
1A -> 6A = 0.700778
1B -> 6B = -0.700353
-------------------------------------------------------------
Excitation n. 11: 19.125852 eV f = 0.1637 <S**2> = 1.5597
-------------------------------------------------------------
1A -> 7A = 0.699225
1B -> 7B = 0.699225
-------------------------------------------------------------
Excitation n. 12: 20.495164 eV f = 0.0000 <S**2> = 0.4196
-------------------------------------------------------------
1A -> 7A = -0.703676
1B -> 7B = 0.703676
-------------------------------------------------------------
Excitation n. 13: 21.660174 eV f = 0.0265 <S**2> = 1.5275
-------------------------------------------------------------
1A -> 8A = -0.697526
1B -> 8B = -0.179375
1B -> 9B = -0.677048
-------------------------------------------------------------
Excitation n. 14: 21.660174 eV f = 0.0265 <S**2> = 1.5275
-------------------------------------------------------------
1A -> 9A = -0.697526
1B -> 8B = 0.677048
1B -> 9B = -0.179375
-------------------------------------------------------------
Excitation n. 15: 22.419940 eV f = 0.0000 <S**2> = 0.4460
-------------------------------------------------------------
1A -> 8A = -0.695828
1A -> 9A = -0.110082
1B -> 8B = 0.134992
1B -> 9B = 0.691428
-------------------------------------------------------------
Excitation n. 16: 22.419940 eV f = 0.0000 <S**2> = 0.4460
-------------------------------------------------------------
1A -> 8A = 0.110082
1A -> 9A = -0.695828
1B -> 8B = -0.691428
1B -> 9B = 0.134992
-------------------------------------------------------------
Excitation n. 17: 29.515414 eV f = 0.0000 <S**2> = 1.5728
-------------------------------------------------------------
1A -> 10A = 0.701223
1B -> 10B = 0.701223
-------------------------------------------------------------
Excitation n. 18: 30.186784 eV f = 0.0166 <S**2> = 0.4304
-------------------------------------------------------------
1A -> 10A = -0.702893
1B -> 10B = 0.702893
-------------------------------------------------------------
Excitation n. 19: 35.073527 eV f = 0.0039 <S**2> = 1.3752
-------------------------------------------------------------
1A -> 11A = -0.703345
1B -> 11B = -0.703345
-------------------------------------------------------------
Excitation n. 20: 35.767260 eV f = 0.0000 <S**2> = 1.0307
-------------------------------------------------------------
1A -> 11A = 0.669066
1A -> 12A = 0.223850
1B -> 11B = -0.669066
1B -> 12B = 0.223850
Thomas-Reiche-Kuhn sum rule = 2.200365
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -1.0194324179
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.538 seconds
Total CPU time for QuAcK = 21.495 seconds
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