sfBSE/output/H2/BSE/h2_bse_4.out

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2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000130 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.653831 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 1.2283219815
------------------
Nuclear repulsion energy = 0.8141187857
------------------
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 = 1.225 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0572565840 | -0.8225640073 | 1.000000 |
| 2 | -1.1226986085 | -0.7159878084 | 0.030087 |
| 3 | -1.1261292029 | -0.6974672662 | 0.013385 |
| 4 | -1.1269166746 | -0.6938995196 | 0.008208 |
| 5 | -1.1272348726 | -0.6931039808 | 0.005307 |
| 6 | -1.1273733309 | -0.6928953310 | 0.003536 |
| 7 | -1.1274341454 | -0.6928317479 | 0.002352 |
| 8 | -1.1274608968 | -0.6928098473 | 0.001562 |
| 9 | -1.1274726679 | -0.6928015925 | 0.001037 |
| 10 | -1.1274778480 | -0.6927982860 | 0.000688 |
| 11 | -1.1274801276 | -0.6927969097 | 0.000456 |
| 12 | -1.1274811308 | -0.6927963233 | 0.000303 |
| 13 | -1.1274815723 | -0.6927960701 | 0.000201 |
| 14 | -1.1274817666 | -0.6927959598 | 0.000133 |
| 15 | -1.1274818521 | -0.6927959116 | 0.000088 |
| 16 | -1.1274818897 | -0.6927958904 | 0.000059 |
| 17 | -1.1274819063 | -0.6927958811 | 0.000039 |
| 18 | -1.1274819136 | -0.6927958770 | 0.000026 |
| 19 | -1.1274819168 | -0.6927958752 | 0.000017 |
| 20 | -1.1274819182 | -0.6927958744 | 0.000011 |
| 21 | -1.1274819188 | -0.6927958741 | 0.000008 |
| 22 | -1.1274819191 | -0.6927958739 | 0.000005 |
| 23 | -1.1274819192 | -0.6927958739 | 0.000003 |
| 24 | -1.1274819193 | -0.6927958738 | 0.000002 |
| 25 | -1.1274819193 | -0.6927958738 | 0.000001 |
| 26 | -1.1274819193 | -0.6927958738 | 0.000001 |
| 27 | -1.1274819193 | -0.6927958738 | 0.000001 |
| 28 | -1.1274819193 | -0.6927958738 | 0.000000 |
| 29 | -1.1274819193 | -0.6927958738 | 0.000000 |
| 30 | -1.1274819193 | -0.6927958738 | 0.000000 |
| 31 | -1.1274819193 | -0.6927958738 | 0.000000 |
| 32 | -1.1274819193 | -0.6927958738 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.6343965788 au
One-electron a energy: -1.3171982894 au
One-electron b energy: -1.3171982894 au
Kinetic energy: 1.2295302171 au
Kinetic a energy: 0.6147651085 au
Kinetic b energy: 0.6147651085 au
Potential energy: -3.8639267959 au
Potential a energy: -1.9319633979 au
Potential b energy: -1.9319633979 au
-------------------------------------------------
Two-electron energy: 0.6927958738 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.6927958738 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.3855917476 au
Hartree aa energy: 0.3463979369 au
Hartree ab energy: 0.6927958738 au
Hartree bb energy: 0.3463979369 au
Exchange energy: -0.6927958738 au
Exchange a energy: -0.3463979369 au
Exchange b energy: -0.3463979369 au
-------------------------------------------------
Electronic energy: -1.9416007050 au
Nuclear repulsion: 0.8141187857 au
UHF energy: -1.1274819193 au
-------------------------------------------------
UHF HOMO a energy: -16.990855 eV
UHF LUMO a energy: 4.170574 eV
UHF HOMOa-LUMOa gap: 21.161429 eV
-------------------------------------------------
UHF HOMO b energy: -16.990855 eV
UHF LUMO b energy: 4.170574 eV
UHF HOMOb-LUMOb gap : 21.161429 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 0.89872255 -0.34534324 -0.02344854 0.00000000 0.00000000
2 -0.04514736 -0.76665203 0.11856942 0.00000000 0.00000000
3 -0.19142260 0.92998250 -1.47317263 0.00000000 0.00000000
4 -0.18352957 -3.27401166 1.10676446 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.02018059 0.46865281
6 0.00000000 0.00000000 0.00000000 -0.46865281 0.02018059
7 0.00644129 0.06351670 0.05442652 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.07207429 -1.67377759
9 0.00000000 0.00000000 0.00000000 1.67377759 -0.07207429
10 0.01132041 -0.53009549 -0.24823348 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.03528650 0.81945669
12 0.00000000 0.00000000 0.00000000 -0.81945669 0.03528650
13 0.01463498 -0.11935738 0.11624511 0.00000000 0.00000000
14 0.00094332 -0.00330153 0.01359473 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00006326 -0.00146901
17 0.00094332 -0.00330153 0.01359473 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00146901 -0.00006326
19 0.00305736 -0.02479795 0.02776873 0.00000000 0.00000000
20 0.00055267 -0.14200178 0.18684950 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00030676 0.00712379
23 0.00055267 -0.14200178 0.18684950 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00712379 0.00030676
25 0.00044966 -0.29772211 0.23952900 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.02963845 0.68829228
27 0.00000000 0.00000000 0.00000000 -0.30781367 0.01325472
28 -0.00005755 0.04035344 0.03959796 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.01325472 0.30781367
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.01317657 0.30599884
32 0.00000000 0.00000000 0.00000000 -0.68829228 0.02963845
33 -0.00005755 0.04035344 0.03959796 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.30599884 0.01317657
35 -0.00014452 0.07759225 0.13532345 0.00000000 0.00000000
36 0.89872302 0.34534295 -0.02344850 0.00000000 0.00000000
37 -0.04514726 0.76665202 0.11856994 0.00000000 0.00000000
38 -0.19142231 -0.92998182 -1.47317340 0.00000000 0.00000000
39 -0.18352943 3.27401121 1.10676650 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.02018059 0.46865287
41 0.00000000 0.00000000 0.00000000 -0.46865287 0.02018059
42 -0.00644127 0.06351674 -0.05442648 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.07207429 -1.67377776
44 0.00000000 0.00000000 0.00000000 1.67377776 -0.07207429
45 -0.01132042 -0.53009562 0.24823311 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.03528652 0.81945701
47 0.00000000 0.00000000 0.00000000 -0.81945701 0.03528652
48 -0.01463498 -0.11935725 -0.11624521 0.00000000 0.00000000
49 0.00094332 0.00330153 0.01359473 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00006326 0.00146901
52 0.00094332 0.00330153 0.01359473 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00146901 0.00006326
54 0.00305735 0.02479794 0.02776875 0.00000000 0.00000000
55 0.00055267 0.14200171 0.18684961 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00030676 -0.00712383
58 0.00055267 0.14200171 0.18684961 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00712383 -0.00030676
60 0.00044967 0.29772202 0.23952921 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.02963845 0.68829236
62 0.00000000 0.00000000 0.00000000 -0.30781370 0.01325472
63 0.00005755 0.04035347 -0.03959794 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.01325472 0.30781370
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.01317657 0.30599888
67 0.00000000 0.00000000 0.00000000 -0.68829236 0.02963845
68 0.00005755 0.04035347 -0.03959794 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.30599888 0.01317657
70 0.00014452 0.07759233 -0.13532340 0.00000000 0.00000000
6 7 8 9 10
1 -0.02961272 0.20514905 0.00000000 0.00000000 1.73495297
2 2.19627350 -0.20081283 0.00000000 0.00000000 0.75679801
3 -2.67228652 -1.35912841 0.00000000 0.00000000 -4.01995188
4 3.44826239 0.48950636 0.00000000 0.00000000 0.26781683
5 0.00000000 0.00000000 -0.60867531 -0.08088632 0.00000000
6 0.00000000 0.00000000 -0.08088632 0.60867531 0.00000000
7 -0.11663817 0.48221719 0.00000000 0.00000000 -0.03886526
8 0.00000000 0.00000000 1.96378822 0.26096608 0.00000000
9 0.00000000 0.00000000 0.26096608 -1.96378822 0.00000000
10 1.34300869 -1.84993410 0.00000000 0.00000000 0.12956507
11 0.00000000 0.00000000 -2.46285226 -0.32728626 0.00000000
12 0.00000000 0.00000000 -0.32728626 2.46285226 0.00000000
13 0.65120045 1.94100051 0.00000000 0.00000000 -0.58201738
14 0.00597985 0.01443783 0.00000000 0.00000000 0.03139511
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.02418133 -0.00321343 0.00000000
17 0.00597985 0.01443783 0.00000000 0.00000000 0.03139511
18 0.00000000 0.00000000 -0.00321343 0.02418133 0.00000000
19 0.06711902 0.02339654 0.00000000 0.00000000 0.08487140
20 0.40259538 0.03454109 0.00000000 0.00000000 0.70860597
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.32720688 -0.04348223 0.00000000
23 0.40259538 0.03454109 0.00000000 0.00000000 0.70860597
24 0.00000000 0.00000000 -0.04348223 0.32720688 0.00000000
25 0.84009204 0.43235228 0.00000000 0.00000000 0.69332394
26 0.00000000 0.00000000 -0.84415688 -0.11217926 0.00000000
27 0.00000000 0.00000000 -0.05016809 0.37751843 0.00000000
28 -0.08376325 0.31297041 0.00000000 0.00000000 -0.02474572
29 0.00000000 0.00000000 -0.37751843 -0.05016809 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.45313919 -0.06021727 0.00000000
32 0.00000000 0.00000000 -0.11217926 0.84415688 0.00000000
33 -0.08376325 0.31297041 0.00000000 0.00000000 -0.02474572
34 0.00000000 0.00000000 -0.06021727 0.45313919 0.00000000
35 -0.15174104 0.83271929 0.00000000 0.00000000 0.04871019
36 0.02961256 0.20514911 0.00000000 0.00000000 1.73495339
37 -2.19627334 -0.20081274 0.00000000 0.00000000 0.75679844
38 2.67228598 -1.35912657 0.00000000 0.00000000 -4.01995726
39 -3.44826214 0.48950610 0.00000000 0.00000000 0.26781761
40 0.00000000 0.00000000 0.60867520 0.08088631 0.00000000
41 0.00000000 0.00000000 0.08088631 -0.60867520 0.00000000
42 -0.11663815 -0.48221719 0.00000000 0.00000000 0.03886529
43 0.00000000 0.00000000 -1.96378780 -0.26096603 0.00000000
44 0.00000000 0.00000000 -0.26096603 1.96378780 0.00000000
45 1.34300865 1.84993404 0.00000000 0.00000000 -0.12956519
46 0.00000000 0.00000000 2.46285210 0.32728624 0.00000000
47 0.00000000 0.00000000 0.32728624 -2.46285210 0.00000000
48 0.65120067 -1.94100105 0.00000000 0.00000000 0.58201864
49 -0.00597985 0.01443783 0.00000000 0.00000000 0.03139512
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.02418133 -0.00321344 0.00000000
52 -0.00597985 0.01443783 0.00000000 0.00000000 0.03139512
53 0.00000000 0.00000000 -0.00321344 0.02418133 0.00000000
54 -0.06711901 0.02339655 0.00000000 0.00000000 0.08487140
55 -0.40259528 0.03454106 0.00000000 0.00000000 0.70860618
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.32720687 -0.04348223 0.00000000
58 -0.40259528 0.03454106 0.00000000 0.00000000 0.70860618
59 0.00000000 0.00000000 -0.04348223 0.32720687 0.00000000
60 -0.84009195 0.43235229 0.00000000 0.00000000 0.69332412
61 0.00000000 0.00000000 0.84415671 0.11217924 0.00000000
62 0.00000000 0.00000000 0.05016808 -0.37751836 0.00000000
63 -0.08376324 -0.31297040 0.00000000 0.00000000 0.02474572
64 0.00000000 0.00000000 0.37751836 0.05016808 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.45313912 0.06021726 0.00000000
67 0.00000000 0.00000000 0.11217924 -0.84415671 0.00000000
68 -0.08376324 -0.31297040 0.00000000 0.00000000 0.02474572
69 0.00000000 0.00000000 0.06021726 -0.45313912 0.00000000
70 -0.15174103 -0.83271929 0.00000000 0.00000000 -0.04871016
11 12 13 14 15
1 0.06164162 1.82152188 0.00000000 0.00000000 0.00000000
2 -8.65232996 6.11323140 0.00000000 0.00000000 0.00000000
3 -37.51505883 -4.07195830 0.00000000 0.00000000 0.00000000
4 0.36799450 2.08523567 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.21206132 1.35722010 0.00000000
6 0.00000000 0.00000000 -1.35722010 0.21206132 0.00000000
7 0.35476084 -0.32388565 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.80276037 -5.13777100 0.00000000
9 0.00000000 0.00000000 5.13777100 -0.80276037 0.00000000
10 -5.78959129 3.43427319 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.14390472 0.92100894 0.00000000
12 0.00000000 0.00000000 -0.92100894 0.14390472 0.00000000
13 -14.14876774 1.34836501 0.00000000 0.00000000 0.00000000
14 0.04957790 0.00995361 0.00000000 0.00000000 0.08171994
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004123
16 0.00000000 0.00000000 -0.00134123 -0.00858404 0.00000000
17 0.04957790 0.00995361 0.00000000 0.00000000 -0.08171994
18 0.00000000 0.00000000 0.00858404 -0.00134123 0.00000000
19 -0.28161840 0.15349868 0.00000000 0.00000000 0.00000000
20 -0.21817715 1.08430407 0.00000000 0.00000000 -0.52698082
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00026588
22 0.00000000 0.00000000 0.00259957 0.01663758 0.00000000
23 -0.21817715 1.08430407 0.00000000 0.00000000 0.52698082
24 0.00000000 0.00000000 -0.01663758 0.00259957 0.00000000
25 -2.88375545 2.27653353 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.31851278 2.03852332 0.00000000
27 0.00000000 0.00000000 -0.91165534 0.14244325 0.00000000
28 0.38346997 -0.20761090 0.00000000 0.00000000 0.01822652
29 0.00000000 0.00000000 0.14244325 0.91165534 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000920
31 0.00000000 0.00000000 0.14227101 0.91055299 0.00000000
32 0.00000000 0.00000000 -2.03852332 0.31851278 0.00000000
33 0.38346997 -0.20761090 0.00000000 0.00000000 -0.01822652
34 0.00000000 0.00000000 -0.91055299 0.14227101 0.00000000
35 0.45526896 -0.37586151 0.00000000 0.00000000 0.00000000
36 -0.06164145 -1.82152134 0.00000000 0.00000000 0.00000000
37 8.65233009 -6.11323125 0.00000000 0.00000000 0.00000000
38 37.51505846 4.07195738 0.00000000 0.00000000 0.00000000
39 -0.36799449 -2.08523570 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.21206135 1.35722024 0.00000000
41 0.00000000 0.00000000 -1.35722024 0.21206135 0.00000000
42 0.35476086 -0.32388561 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -0.80276045 -5.13777150 0.00000000
44 0.00000000 0.00000000 5.13777150 -0.80276045 0.00000000
45 -5.78959139 3.43427301 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.14390477 0.92100927 0.00000000
47 0.00000000 0.00000000 -0.92100927 0.14390477 0.00000000
48 -14.14876755 1.34836520 0.00000000 0.00000000 0.00000000
49 -0.04957790 -0.00995360 0.00000000 0.00000000 0.08171994
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004123
51 0.00000000 0.00000000 0.00134123 0.00858404 0.00000000
52 -0.04957790 -0.00995360 0.00000000 0.00000000 -0.08171994
53 0.00000000 0.00000000 -0.00858404 0.00134123 0.00000000
54 0.28161841 -0.15349865 0.00000000 0.00000000 0.00000000
55 0.21817724 -1.08430388 0.00000000 0.00000000 -0.52698089
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00026588
57 0.00000000 0.00000000 -0.00259959 -0.01663771 0.00000000
58 0.21817724 -1.08430388 0.00000000 0.00000000 0.52698089
59 0.00000000 0.00000000 0.01663771 -0.00259959 0.00000000
60 2.88375547 -2.27653339 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.31851282 2.03852353 0.00000000
62 0.00000000 0.00000000 -0.91165544 0.14244326 0.00000000
63 0.38346999 -0.20761087 0.00000000 0.00000000 -0.01822651
64 0.00000000 0.00000000 0.14244326 0.91165544 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000920
66 0.00000000 0.00000000 0.14227103 0.91055311 0.00000000
67 0.00000000 0.00000000 -2.03852353 0.31851282 0.00000000
68 0.38346999 -0.20761087 0.00000000 0.00000000 0.01822651
69 0.00000000 0.00000000 -0.91055311 0.14227103 0.00000000
70 0.45526900 -0.37586147 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.00806612 0.00000000 0.00000000 0.00000000
2 0.00000000 -0.81996482 0.00000000 0.00000000 0.00000000
3 0.00000000 -1.55602222 0.00000000 0.00000000 0.00000000
4 0.00000000 0.41477089 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.94675771 0.61345251 0.00000000
6 0.00000000 0.00000000 -0.61345251 -0.94675771 0.00000000
7 0.00000000 0.89297344 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 2.56232325 -1.66025966 0.00000000
9 0.00000000 0.00000000 1.66025966 2.56232325 0.00000000
10 0.00000000 -3.74635082 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -2.08954007 1.35391937 0.00000000
12 0.00000000 0.00000000 -1.35391937 -2.08954007 0.00000000
13 0.00000000 1.91236745 0.00000000 0.00000000 0.00000000
14 -0.00003571 0.04725296 0.00000000 0.00000000 0.08255158
15 -0.09436206 0.00000000 0.00000000 0.00000000 0.00002538
16 0.00000000 0.00000000 -0.07844309 0.05082727 0.00000000
17 0.00003571 0.04725296 0.00000000 0.00000000 -0.08255158
18 0.00000000 0.00000000 -0.05082727 -0.07844309 0.00000000
19 0.00000000 0.07205438 0.00000000 0.00000000 0.00000000
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24 0.45384778 1.85797832 0.00000000 0.00000000 0.00000000
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26 0.10244993 -0.02502541 0.00000000 0.00000000 0.00000000
27 -0.01119170 -0.04581700 0.00000000 0.00000000 0.00000000
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29 0.04581700 -0.01119170 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.78912762 0.43702965 0.00000000 0.00000000 0.00000000
32 -0.02502541 -0.10244993 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 9.39337609 0.16878381 1.04505847
34 0.43702965 1.78912762 0.00000000 0.00000000 0.00000000
35 -0.00000000 -0.00000000 20.47570082 -1.24836924 3.02737183
36 0.00000000 0.00000000 8.32452728 60.90725505 -62.69483197
37 -0.00000000 -0.00000000 28.57531094 -26.75360752 38.96693091
38 0.00000000 0.00000000 -9.82046128 -33.81105833 42.77205670
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43 2.62005747 -0.64000062 0.00000000 0.00000000 0.00000000
44 -0.64000062 -2.62005747 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -62.71230723 0.27376756 -11.99336774
46 0.75233340 -0.18377225 0.00000000 0.00000000 0.00000000
47 -0.18377225 -0.75233340 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.52428826 0.66142740 -2.60257355
49 0.00000000 0.00000000 0.90243050 3.69077513 -3.59753000
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51 -2.26065328 0.55220907 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.90243050 3.69077513 -3.59753000
53 0.55220907 2.26065328 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.42420744 2.82880547 -4.47327628
55 0.00000000 0.00000000 5.53075127 2.92525732 -2.76687039
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -1.85797833 0.45384779 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 5.53075127 2.92525732 -2.76687039
59 0.45384779 1.85797833 0.00000000 0.00000000 0.00000000
60 -0.00000000 -0.00000000 13.01006663 1.50599298 -0.16596219
61 -0.10244992 0.02502541 0.00000000 0.00000000 0.00000000
62 0.01119170 0.04581700 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 9.39337609 -0.16878382 1.04505847
64 -0.04581700 0.01119170 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.78912762 -0.43702965 0.00000000 0.00000000 0.00000000
67 0.02502541 0.10244992 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 9.39337609 -0.16878382 1.04505847
69 -0.43702965 -1.78912762 0.00000000 0.00000000 0.00000000
70 -0.00000000 -0.00000000 20.47570083 1.24836920 3.02737185
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.89872302 0.34534295 0.02344850 0.00000000 0.00000000
2 0.04514726 0.76665202 -0.11856994 0.00000000 0.00000000
3 0.19142231 -0.92998182 1.47317340 0.00000000 0.00000000
4 0.18352943 3.27401121 -1.10676650 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.14851797 0.44495526
6 0.00000000 0.00000000 0.00000000 0.44495526 -0.14851797
7 -0.00644127 -0.06351674 -0.05442648 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.53042687 -1.58914255
9 0.00000000 0.00000000 0.00000000 -1.58914255 0.53042687
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12 0.00000000 0.00000000 0.00000000 0.77802085 -0.25968920
13 -0.01463498 0.11935725 -0.11624521 0.00000000 0.00000000
14 -0.00094332 0.00330153 -0.01359473 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00046553 -0.00139472
17 -0.00094332 0.00330153 -0.01359473 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00139472 0.00046553
19 -0.00305735 0.02479794 -0.02776875 0.00000000 0.00000000
20 -0.00055267 0.14200171 -0.18684961 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00225757 0.00676361
23 -0.00055267 0.14200171 -0.18684961 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00676361 -0.00225757
25 -0.00044967 0.29772202 -0.23952921 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.21812260 0.65348860
27 0.00000000 0.00000000 0.00000000 0.29224898 -0.09754739
28 0.00005755 -0.04035347 -0.03959794 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.09754739 0.29224898
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.09697227 0.29052593
32 0.00000000 0.00000000 0.00000000 0.65348860 -0.21812260
33 0.00005755 -0.04035347 -0.03959794 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.29052593 -0.09697227
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36 -0.89872255 -0.34534324 0.02344854 0.00000000 0.00000000
37 0.04514736 -0.76665203 -0.11856942 0.00000000 0.00000000
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48 0.01463498 0.11935738 0.11624511 0.00000000 0.00000000
49 -0.00094332 -0.00330153 -0.01359473 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00046553 0.00139473
52 -0.00094332 -0.00330153 -0.01359473 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00139473 -0.00046553
54 -0.00305736 -0.02479795 -0.02776873 0.00000000 0.00000000
55 -0.00055267 -0.14200178 -0.18684950 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00225756 -0.00676358
58 -0.00055267 -0.14200178 -0.18684950 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00676358 0.00225756
60 -0.00044966 -0.29772211 -0.23952900 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.21812258 0.65348852
62 0.00000000 0.00000000 0.00000000 0.29224895 -0.09754738
63 -0.00005755 -0.04035344 0.03959796 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.09754738 0.29224895
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68 -0.00005755 -0.04035344 0.03959796 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.29052589 -0.09697226
70 -0.00014452 -0.07759225 0.13532345 0.00000000 0.00000000
6 7 8 9 10
1 0.02961256 -0.20514911 0.00000000 0.00000000 1.73495339
2 -2.19627334 0.20081274 0.00000000 0.00000000 0.75679843
3 2.67228598 1.35912657 0.00000000 0.00000000 -4.01995726
4 -3.44826214 -0.48950610 0.00000000 0.00000000 0.26781761
5 0.00000000 0.00000000 0.59937279 0.13334296 0.00000000
6 0.00000000 0.00000000 0.13334296 -0.59937279 0.00000000
7 0.11663815 -0.48221719 0.00000000 0.00000000 -0.03886529
8 0.00000000 0.00000000 -1.93377517 -0.43020856 0.00000000
9 0.00000000 0.00000000 -0.43020856 1.93377517 0.00000000
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13 -0.65120067 -1.94100105 0.00000000 0.00000000 -0.58201864
14 -0.00597985 -0.01443783 0.00000000 0.00000000 0.03139512
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20 -0.40259528 -0.03454106 0.00000000 0.00000000 0.70860618
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23 -0.40259528 -0.03454106 0.00000000 0.00000000 0.70860618
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25 -0.84009195 -0.43235229 0.00000000 0.00000000 0.69332412
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28 0.08376324 -0.31297040 0.00000000 0.00000000 -0.02474572
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.44621378 0.09926955 0.00000000
32 0.00000000 0.00000000 0.18493008 -0.83125544 0.00000000
33 0.08376324 -0.31297040 0.00000000 0.00000000 -0.02474572
34 0.00000000 0.00000000 0.09926955 -0.44621378 0.00000000
35 0.15174103 -0.83271929 0.00000000 0.00000000 0.04871016
36 -0.02961272 -0.20514905 0.00000000 0.00000000 1.73495297
37 2.19627350 0.20081283 0.00000000 0.00000000 0.75679801
38 -2.67228652 1.35912841 0.00000000 0.00000000 -4.01995187
39 3.44826239 -0.48950636 0.00000000 0.00000000 0.26781683
40 0.00000000 0.00000000 -0.59937290 -0.13334298 0.00000000
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42 0.11663817 0.48221719 0.00000000 0.00000000 0.03886526
43 0.00000000 0.00000000 1.93377558 0.43020865 0.00000000
44 0.00000000 0.00000000 0.43020865 -1.93377558 0.00000000
45 -1.34300869 -1.84993410 0.00000000 0.00000000 -0.12956507
46 0.00000000 0.00000000 -2.42521240 -0.53953900 0.00000000
47 0.00000000 0.00000000 -0.53953900 2.42521240 0.00000000
48 -0.65120045 1.94100051 0.00000000 0.00000000 0.58201738
49 0.00597985 -0.01443783 0.00000000 0.00000000 0.03139511
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.02381176 0.00529742 0.00000000
52 0.00597985 -0.01443783 0.00000000 0.00000000 0.03139511
53 0.00000000 0.00000000 0.00529742 -0.02381176 0.00000000
54 0.06711902 -0.02339654 0.00000000 0.00000000 0.08487140
55 0.40259538 -0.03454109 0.00000000 0.00000000 0.70860597
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58 0.40259538 -0.03454109 0.00000000 0.00000000 0.70860597
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60 0.84009204 -0.43235228 0.00000000 0.00000000 0.69332394
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70 0.15174104 0.83271929 0.00000000 0.00000000 -0.04871019
11 12 13 14 15
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2 -8.65233008 6.11323125 0.00000000 0.00000000 0.00000000
3 -37.51505846 -4.07195738 0.00000000 0.00000000 0.00000000
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28 0.38346999 -0.20761087 0.00000000 0.00000000 -0.01822651
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60 2.88375545 -2.27653353 0.00000000 0.00000000 0.00000000
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63 0.38346997 -0.20761090 0.00000000 0.00000000 0.01822652
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70 0.45526896 -0.37586151 0.00000000 0.00000000 0.00000000
16 17 18 19 20
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43 2.59639217 -0.73010249 0.00000000 0.00000000 0.00000000
44 -0.73010249 -2.59639217 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -62.71230722 0.27376742 -11.99336774
46 0.74553806 -0.20964444 0.00000000 0.00000000 0.00000000
47 -0.20964444 -0.74553806 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.52428826 0.66142737 -2.60257356
49 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005
53 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.42420744 2.82880542 -4.47327632
55 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042
59 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000
60 -0.00000000 -0.00000000 13.01006662 1.50599298 -0.16596220
61 -0.10152456 0.02854859 0.00000000 0.00000000 0.00000000
62 0.01276732 0.04540316 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847
64 -0.04540316 0.01276732 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.77296758 -0.49855644 0.00000000 0.00000000 0.00000000
67 0.02854859 0.10152456 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847
69 -0.49855644 -1.77296758 0.00000000 0.00000000 0.00000000
70 -0.00000000 -0.00000000 20.47570082 1.24836924 3.02737183
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.62440242
2 0.15326575
3 0.20461599
4 0.46652375
5 0.46652375
6 0.52148844
7 0.76247064
8 0.77774821
9 0.77774821
10 1.03071794
11 1.06639975
12 1.39506584
13 1.70395123
14 1.70395123
15 1.96033579
16 1.96033579
17 2.09128975
18 2.21339600
19 2.21339600
20 2.57712475
21 2.57712475
22 2.59150832
23 2.59150832
24 2.68113340
25 2.89583754
26 3.29134309
27 3.39544928
28 3.39544928
29 3.47430757
30 4.21675648
31 4.21675648
32 4.61805062
33 5.09008611
34 5.09008611
35 5.21245761
36 5.70771411
37 5.70771411
38 6.48760760
39 6.48760760
40 6.88991561
41 6.88991561
42 7.29064017
43 7.29064017
44 7.34417677
45 7.38553210
46 7.38553210
47 7.55621605
48 7.81131453
49 7.81131453
50 7.95049581
51 7.95049581
52 8.58046829
53 8.58046829
54 8.87209400
55 9.45926381
56 9.87252190
57 9.87252190
58 9.91275932
59 9.91275932
60 9.91846809
61 9.95353786
62 9.95353786
63 10.32772540
64 13.20601933
65 13.46267970
66 13.76835781
67 13.76835781
68 17.23098394
69 26.82031701
70 28.28567125
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.62440242
2 0.15326575
3 0.20461599
4 0.46652375
5 0.46652375
6 0.52148844
7 0.76247064
8 0.77774821
9 0.77774821
10 1.03071794
11 1.06639975
12 1.39506584
13 1.70395123
14 1.70395123
15 1.96033579
16 1.96033579
17 2.09128975
18 2.21339600
19 2.21339600
20 2.57712475
21 2.57712475
22 2.59150832
23 2.59150832
24 2.68113340
25 2.89583754
26 3.29134309
27 3.39544928
28 3.39544928
29 3.47430757
30 4.21675648
31 4.21675648
32 4.61805062
33 5.09008611
34 5.09008611
35 5.21245761
36 5.70771411
37 5.70771411
38 6.48760760
39 6.48760760
40 6.88991561
41 6.88991561
42 7.29064017
43 7.29064017
44 7.34417677
45 7.38553210
46 7.38553210
47 7.55621605
48 7.81131453
49 7.81131453
50 7.95049581
51 7.95049581
52 8.58046829
53 8.58046829
54 8.87209400
55 9.45926381
56 9.87252190
57 9.87252190
58 9.91275932
59 9.91275932
60 9.91846809
61 9.95353786
62 9.95353786
63 10.32772540
64 13.20601933
65 13.46267970
66 13.76835781
67 13.76835781
68 17.23098394
69 26.82031701
70 28.28567125
Total CPU time for UHF = 2.734 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.772 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 | 0.777668 | 21.161429 |
| 2 | 0.809761 | 22.034707 |
| 3 | 0.829018 | 22.558740 |
| 4 | 0.881576 | 23.988908 |
| 5 | 1.090926 | 29.685613 |
| 6 | 1.090926 | 29.685613 |
| 7 | 1.145891 | 31.181279 |
| 8 | 1.186285 | 32.280452 |
| 9 | 1.186285 | 32.280452 |
| 10 | 1.270899 | 34.582937 |
| 11 | 1.386873 | 37.738738 |
| 12 | 1.402151 | 38.154462 |
| 13 | 1.402151 | 38.154462 |
| 14 | 1.429463 | 38.897668 |
| 15 | 1.429463 | 38.897668 |
| 16 | 1.430156 | 38.916537 |
| 17 | 1.655120 | 45.038119 |
| 18 | 1.690802 | 46.009070 |
| 19 | 1.700333 | 46.268411 |
| 20 | 1.765738 | 48.048192 |
-------------------------------------------------------------
*** 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| -16.990855 -16.990855| -0.328941 -0.328941| 0.954362 0.954362| -17.304784 -17.304784|
| 2| 4.170574 4.170574| -0.210865 -0.210865| 0.993743 0.993743| 3.961028 3.961028|
| 3| 5.567885 5.567885| -0.204950 -0.204950| 0.994334 0.994334| 5.364096 5.364096|
| 4| 12.694758 12.694758| -0.534062 -0.534062| 0.987132 0.987132| 12.167568 12.167568|
| 5| 12.694758 12.694758| -0.534062 -0.534062| 0.987132 0.987132| 12.167568 12.167568|
| 6| 14.190423 14.190423| -0.678660 -0.678660| 0.980373 0.980373| 13.525083 13.525083|
| 7| 20.747883 20.747883| -0.704158 -0.704158| 0.961349 0.961349| 20.070941 20.070941|
| 8| 21.163607 21.163607| -0.552420 -0.552420| 0.980660 0.980660| 20.621871 20.621871|
| 9| 21.163607 21.163607| -0.552420 -0.552420| 0.980660 0.980660| 20.621871 20.621871|
| 10| 28.047264 28.047264| -1.255048 -1.255048| 0.812794 0.812794| 27.027168 27.027168|
| 11| 29.018215 29.018215| -0.346283 -0.346283| 0.986622 0.986622| 28.676565 28.676565|
| 12| 37.961675 37.961675| -7.994739 -7.994739| 0.040566 0.040566| 37.637357 37.637357|
| 13| 46.366875 46.366875| -1.154768 -1.154768| 0.930378 0.930378| 45.292504 45.292504|
| 14| 46.366875 46.366875| -1.154768 -1.154768| 0.930378 0.930378| 45.292504 45.292504|
| 15| 53.343454 53.343454| -0.615503 -0.615503| 0.895855 0.895855| 52.792052 52.792052|
| 16| 53.343454 53.343454| -0.615503 -0.615503| 0.895855 0.895855| 52.792052 52.792052|
| 17| 56.906893 56.906893| -1.138887 -1.138887| 0.830112 0.830112| 55.961489 55.961489|
| 18| 60.229573 60.229573| -1.349462 -1.349462| 0.754479 0.754479| 59.211432 59.211432|
| 19| 60.229573 60.229573| -1.349462 -1.349462| 0.754479 0.754479| 59.211432 59.211432|
| 20| 70.127136 70.127136| -1.171641 -1.171641| 0.914536 0.914536| 69.055628 69.055628|
| 21| 70.127136 70.127136| -1.171641 -1.171641| 0.914536 0.914536| 69.055628 69.055628|
| 22| 70.518533 70.518533| -0.461831 -0.461831| 0.235918 0.235918| 70.409579 70.409579|
| 23| 70.518533 70.518533| -0.461831 -0.461831| 0.235918 0.235918| 70.409579 70.409579|
| 24| 72.957356 72.957356| -1.602775 -1.602775| 0.857979 0.857979| 71.582209 71.582209|
| 25| 78.799753 78.799753| 24.812262 24.812262| 0.007770 0.007770| 78.992541 78.992541|
| 26| 89.562007 89.562007| -0.450302 -0.450302| 0.394532 0.394532| 89.384349 89.384349|
| 27| 92.394881 92.394881| -3.731287 -3.731287| 0.060267 0.060267| 92.170006 92.170006|
| 28| 92.394881 92.394881| -3.731287 -3.731287| 0.060267 0.060267| 92.170006 92.170006|
| 29| 94.540724 94.540724| -4.386127 -4.386127| 0.188284 0.188284| 93.714885 93.714885|
| 30| 114.743788 114.743788| -1.208678 -1.208678| 0.567006 0.567006| 114.058461 114.058461|
| 31| 114.743788 114.743788| -1.208678 -1.208678| 0.567006 0.567006| 114.058461 114.058461|
| 32| 125.663558 125.663558| 0.023248 0.023248| 0.349705 0.349705| 125.671688 125.671688|
| 33| 138.508298 138.508298| 0.424589 0.424589| 0.111955 0.111955| 138.555833 138.555833|
| 34| 138.508298 138.508298| 0.424589 0.424589| 0.111955 0.111955| 138.555833 138.555833|
| 35| 141.838196 141.838196| -1.140159 -1.140159| 0.545062 0.545062| 141.216739 141.216739|
| 36| 155.314812 155.314812| -0.470018 -0.470018| 0.914744 0.914744| 154.884866 154.884866|
| 37| 155.314812 155.314812| -0.470018 -0.470018| 0.914744 0.914744| 154.884866 154.884866|
| 38| 176.536795 176.536795| -2.129993 -2.129993| 0.749022 0.749022| 174.941383 174.941383|
| 39| 176.536795 176.536795| -2.129993 -2.129993| 0.749022 0.749022| 174.941383 174.941383|
| 40| 187.484153 187.484153| -4.188393 -4.188393| 0.311913 0.311913| 186.177740 186.177740|
| 41| 187.484153 187.484153| -4.188393 -4.188393| 0.311913 0.311913| 186.177740 186.177740|
| 42| 198.388424 198.388424| -1.697572 -1.697572| 0.895090 0.895090| 196.868944 196.868944|
| 43| 198.388424 198.388424| -1.697572 -1.697572| 0.895090 0.895090| 196.868944 196.868944|
| 44| 199.845229 199.845229| -5.836394 -5.836394| 0.092288 0.092288| 199.306599 199.306599|
| 45| 200.970565 200.970565| -2.129460 -2.129460| 0.673121 0.673121| 199.537181 199.537181|
| 46| 200.970565 200.970565| -2.129460 -2.129460| 0.673121 0.673121| 199.537181 199.537181|
| 47| 205.615112 205.615112| 7.104331 7.104331| 0.030241 0.030241| 205.829955 205.829955|
| 48| 212.556695 212.556695| -1.734730 -1.734730| 0.702294 0.702294| 211.338405 211.338405|
| 49| 212.556695 212.556695| -1.734730 -1.734730| 0.702294 0.702294| 211.338405 211.338405|
| 50| 216.344010 216.344010| -5.630539 -5.630539| 0.178674 0.178674| 215.337982 215.337982|
| 51| 216.344010 216.344010| -5.630539 -5.630539| 0.178674 0.178674| 215.337982 215.337982|
| 52| 233.486435 233.486435| 2.663869 2.663869| 0.105804 0.105804| 233.768282 233.768282|
| 53| 233.486435 233.486435| 2.663869 2.663869| 0.105804 0.105804| 233.768282 233.768282|
| 54| 241.421975 241.421975| -1.694684 -1.694684| 0.510098 0.510098| 240.557520 240.557520|
| 55| 257.399679 257.399679| -2.378541 -2.378541| 0.777117 0.777117| 255.551273 255.551273|
| 56| 268.645004 268.645004| 0.197177 0.197177| 0.276060 0.276060| 268.699437 268.699437|
| 57| 268.645004 268.645004| 0.197177 0.197177| 0.276060 0.276060| 268.699437 268.699437|
| 58| 269.739920 269.739920| -0.239808 -0.239808| 0.624225 0.624225| 269.590226 269.590226|
| 59| 269.739920 269.739920| -0.239808 -0.239808| 0.624225 0.624225| 269.590226 269.590226|
| 60| 269.895264 269.895264| -1.983820 -1.983820| 0.869901 0.869901| 268.169537 268.169537|
| 61| 270.849561 270.849561| -4.820641 -4.820641| 0.106287 0.106287| 270.337190 270.337190|
| 62| 270.849561 270.849561| -4.820641 -4.820641| 0.106287 0.106287| 270.337190 270.337190|
| 63| 281.031723 281.031723| -2.450771 -2.450771| 0.390624 0.390624| 280.074392 280.074392|
| 64| 359.354090 359.354090| -1.567694 -1.567694| 0.532649 0.532649| 358.519060 358.519060|
| 65| 366.338174 366.338174| -1.227576 -1.227576| 0.576922 0.576922| 365.629959 365.629959|
| 66| 374.656099 374.656099| -0.938970 -0.938970| 0.476957 0.476957| 374.208251 374.208251|
| 67| 374.656099 374.656099| -0.938970 -0.938970| 0.476957 0.476957| 374.208251 374.208251|
| 68| 468.878955 468.878955| 5.292432 5.292432| 0.035925 0.035925| 469.069086 469.069086|
| 69| 729.817999 729.817999| -2.084225 -2.084225| 0.943690 0.943690| 727.851138 727.851138|
| 70| 769.692319 769.692319| -0.861219 -0.861219| 0.686626 0.686626| 769.100984 769.100984|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -17.304784 eV
UG0W0 LUMO energy: 3.961028 eV
UG0W0 HOMO-LUMO gap : 21.265812 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.185203 au
RPA@UG0W0 correlation energy: -0.057721 au
GM@UG0W0 total energy : -1.235500 au
GM@UG0W0 correlation energy: -0.108019 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.444885 | 12.105937 |
| 2 | 0.530238 | 14.428504 |
| 3 | 0.535730 | 14.577957 |
| 4 | 0.611208 | 16.631803 |
| 5 | 0.652358 | 17.751568 |
| 6 | 0.652358 | 17.751568 |
| 7 | 0.752280 | 20.470581 |
| 8 | 0.770327 | 20.961674 |
| 9 | 0.770327 | 20.961674 |
| 10 | 0.876226 | 23.843331 |
| 11 | 1.003956 | 27.319037 |
| 12 | 1.024549 | 27.879406 |
| 13 | 1.024549 | 27.879406 |
| 14 | 1.050749 | 28.592330 |
| 15 | 1.055867 | 28.731614 |
| 16 | 1.055867 | 28.731614 |
| 17 | 1.209988 | 32.925447 |
| 18 | 1.325424 | 36.066631 |
| 19 | 1.360206 | 37.013089 |
| 20 | 1.370570 | 37.295101 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.000004 0.000000 0.000000
3 -0.000000 0.000000 -1.084220 1.175534 0.419846
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 0.730304 0.880335 0.000000 1.308334 0.671897
9 0.880335 -0.730304 0.000000 1.308334 0.671897
10 0.000000 -0.000000 -0.751799 0.565202 0.330163
11 0.000000 0.000000 0.000000 0.000000 0.000000
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.000000 -0.000000 0.000000 0.000000 0.000000
14 0.000000 -0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000 0.000000
19 0.000000 -0.000000 0.000000 0.000000 0.000000
20 0.000000 -0.000000 0.015569 0.000242 0.000221
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 12.105937 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.653001
1A -> 6A = 0.267370
1B -> 2B = -0.653001
1B -> 6B = -0.267370
-------------------------------------------------------------
Excitation n. 2: 14.428504 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.698651
1B -> 3B = 0.698651
-------------------------------------------------------------
Excitation n. 3: 14.577957 eV f = 0.4198 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.704553
1B -> 2B = -0.704553
-------------------------------------------------------------
Excitation n. 4: 16.631803 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706966
1B -> 3B = -0.706966
-------------------------------------------------------------
Excitation n. 5: 17.751568 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = 0.675562
1A -> 5A = -0.199574
1B -> 4B = -0.702286
-------------------------------------------------------------
Excitation n. 6: 17.751568 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.199574
1A -> 5A = -0.675562
1B -> 5B = -0.702286
-------------------------------------------------------------
Excitation n. 7: 20.470581 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.271234
1A -> 6A = -0.645333
1B -> 2B = -0.271234
1B -> 6B = 0.645333
-------------------------------------------------------------
Excitation n. 8: 20.961674 eV f = 0.6719 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.524266
1A -> 5A = 0.474441
1B -> 4B = -0.659129
1B -> 5B = -0.255926
-------------------------------------------------------------
Excitation n. 9: 20.961674 eV f = 0.6719 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.474441
1A -> 5A = 0.524266
1B -> 4B = 0.255926
1B -> 5B = -0.659129
-------------------------------------------------------------
Excitation n. 10: 23.843331 eV f = 0.3302 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = -0.704780
1B -> 6B = -0.704780
-------------------------------------------------------------
Excitation n. 11: 27.319037 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.702662
1B -> 7B = 0.702662
-------------------------------------------------------------
Excitation n. 12: 27.879406 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.705083
1B -> 8B = -0.705593
-------------------------------------------------------------
Excitation n. 13: 27.879406 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = 0.705083
1B -> 9B = -0.705593
-------------------------------------------------------------
Excitation n. 14: 28.592330 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.700839
1B -> 7B = 0.700839
-------------------------------------------------------------
Excitation n. 15: 28.731614 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.686569
1A -> 9A = -0.167759
1B -> 8B = 0.698527
1B -> 9B = -0.107615
-------------------------------------------------------------
Excitation n. 16: 28.731614 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.167759
1A -> 9A = 0.686569
1B -> 8B = 0.107615
1B -> 9B = 0.698527
-------------------------------------------------------------
Excitation n. 17: 32.925447 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.699954
1B -> 10B = 0.699954
-------------------------------------------------------------
Excitation n. 18: 36.066631 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.701000
1B -> 10B = -0.701000
-------------------------------------------------------------
Excitation n. 19: 37.013089 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.706543
1B -> 11B = -0.706543
-------------------------------------------------------------
Excitation n. 20: 37.295101 eV f = 0.0002 <S**2> = -.0000
-------------------------------------------------------------
1A -> 11A = -0.706710
1B -> 11B = 0.706710
Thomas-Reiche-Kuhn sum rule = 2.094024
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Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -1.1274819193
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Total CPU time for G0W0 = 0.559 seconds
Total CPU time for QuAcK = 20.291 seconds