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sfBSE/output/H2/SF-BSE/h2_sf_bse_47.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.486850 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 5.2912331513
------------------
Nuclear repulsion energy = 0.1889918610
------------------
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 = 1.177 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9888375313 | -0.6277123630 | 1.000000 |
| 2 | -0.9975828869 | -0.6282933716 | 0.019557 |
| 3 | -0.9986313132 | -0.6281178575 | 0.007872 |
| 4 | -0.9987744389 | -0.6280303186 | 0.003128 |
| 5 | -0.9987950615 | -0.6279964538 | 0.001236 |
| 6 | -0.9987981059 | -0.6279835068 | 0.000487 |
| 7 | -0.9987985617 | -0.6279784953 | 0.000192 |
| 8 | -0.9987986306 | -0.6279765378 | 0.000076 |
| 9 | -0.9987986412 | -0.6279757696 | 0.000030 |
| 10 | -0.9987986428 | -0.6279754677 | 0.000012 |
| 11 | -0.9987986431 | -0.6279753489 | 0.000005 |
| 12 | -0.9987986431 | -0.6279753022 | 0.000002 |
| 13 | -0.9987986431 | -0.6279752839 | 0.000001 |
| 14 | -0.9987986431 | -0.6279752767 | 0.000000 |
| 15 | -0.9987986431 | -0.6279752738 | 0.000000 |
| 16 | -0.9987986431 | -0.6279752727 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3751496572 au
One-electron a energy: -1.3751496572 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0076969652 au
Kinetic a energy: 1.0076969652 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3828466224 au
Potential a energy: -2.3828466224 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1873591531 au
Two-electron aa energy: 0.1873591531 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8153344259 au
Hartree aa energy: 0.8153344259 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6279752727 au
Exchange a energy: -0.6279752727 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1877905041 au
Nuclear repulsion: 0.1889918610 au
UHF energy: -0.9987986431 au
-------------------------------------------------
UHF HOMO a energy: -13.141842 eV
UHF LUMO a energy: 6.577101 eV
UHF HOMOa-LUMOa gap: 19.718943 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.700769 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69816799 -0.73387678 -0.02874859 -0.08499805 0.14666973
2 -0.00417950 0.00277688 -0.17402983 -0.17891913 0.06968626
3 -0.00473741 0.00356636 1.84196817 1.92350199 -0.41508287
4 -0.01170715 -0.00839478 -1.28683359 -1.68243174 0.16246727
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00035323 -0.00010643 0.03095594 0.02061605 -0.45659369
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00047270 0.00133083 -0.11862625 -0.06591415 1.65135644
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00257149 0.00228159 0.05705017 0.04664834 -0.96823351
14 0.00053022 -0.00046517 -0.01586767 -0.01830192 0.00106461
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00053022 -0.00046517 -0.01586767 -0.01830192 0.00106461
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00039612 -0.00054692 -0.01964651 -0.01465463 0.00722664
20 0.00002580 -0.00092560 -0.20432037 -0.19345526 0.06289963
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00002580 -0.00092560 -0.20432037 -0.19345526 0.06289963
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00096917 -0.00016180 -0.18794821 -0.20853942 0.03149599
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00010184 -0.00020385 0.01969985 0.01383499 -0.29516504
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00010184 -0.00020385 0.01969985 0.01383499 -0.29516504
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00039250 -0.00031783 0.04597658 0.02898466 -0.66321689
36 0.69816840 0.73387632 -0.02874861 0.08499805 0.14666977
37 -0.00417951 -0.00277689 -0.17402999 0.17891898 0.06968619
38 -0.00473737 -0.00356636 1.84196994 -1.92350033 -0.41508224
39 -0.01170714 0.00839484 -1.28683513 1.68243058 0.16246678
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00035325 -0.00010647 -0.03095598 0.02061614 0.45659374
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00047277 0.00133099 0.11862636 -0.06591444 -1.65135662
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00257157 0.00228146 -0.05705024 0.04664852 0.96823363
49 0.00053022 0.00046517 -0.01586769 0.01830190 0.00106461
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00053022 0.00046517 -0.01586769 0.01830190 0.00106461
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00039612 0.00054691 -0.01964652 0.01465461 0.00722663
55 0.00002580 0.00092560 -0.20432055 0.19345507 0.06289956
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00002580 0.00092560 -0.20432055 0.19345507 0.06289956
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00096916 0.00016180 -0.18794841 0.20853924 0.03149592
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00010186 -0.00020387 -0.01969987 0.01383505 0.29516508
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00010186 -0.00020387 -0.01969987 0.01383505 0.29516508
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00039253 -0.00031790 -0.04597663 0.02898478 0.66321696
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08998457
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10605132
3 0.00000000 0.00000000 0.00000000 0.00000000 0.73814832
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65387526
5 0.07699730 -0.52516366 0.17919656 0.46691221 0.00000000
6 -0.52516366 -0.07699730 -0.46691221 0.17919656 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.50545501
8 -0.27816988 1.89727054 -0.64625527 -1.68387431 0.00000000
9 1.89727054 0.27816988 1.68387431 -0.64625527 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.81742093
11 0.15320147 -1.04491774 0.37968054 0.98929067 0.00000000
12 -1.04491774 -0.15320147 -0.98929067 0.37968054 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.17397877
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055607
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00024764 0.00168905 0.00062042 0.00161656 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055607
18 0.00168905 0.00024764 -0.00161656 0.00062042 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01116828
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09279273
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00112937 -0.00770290 -0.00283410 -0.00738448 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09279273
24 -0.00770290 -0.00112937 0.00738448 -0.00283410 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761593
26 0.11218689 -0.76517588 0.26038222 0.67844851 0.00000000
27 -0.34219706 -0.05017150 -0.30341140 0.11644647 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786209
29 0.05017150 -0.34219706 0.11644647 0.30341140 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.05027846 -0.34292658 0.11617995 0.30271696 0.00000000
32 -0.76517588 -0.11218689 -0.67844851 0.26038222 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786209
34 -0.34292658 -0.05027846 -0.30271696 0.11617995 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.72921967
36 0.00000000 0.00000000 0.00000000 0.00000000 0.08998461
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10605138
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.73814863
39 0.00000000 0.00000000 0.00000000 0.00000000 0.65387534
40 0.07699735 -0.52516397 -0.17919643 -0.46691189 0.00000000
41 -0.52516397 -0.07699735 0.46691189 -0.17919643 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.50545495
43 -0.27817004 1.89727163 0.64625483 1.68387315 0.00000000
44 1.89727163 0.27817004 -1.68387315 0.64625483 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.81742068
46 0.15320157 -1.04491840 -0.37968030 -0.98929004 0.00000000
47 -1.04491840 -0.15320157 0.98929004 -0.37968030 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.17397865
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00055607
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00024764 -0.00168905 0.00062042 0.00161656 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00055607
53 -0.00168905 -0.00024764 -0.00161656 0.00062042 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01116828
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09279278
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00112937 0.00770289 -0.00283410 -0.00738449 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09279278
59 0.00770289 0.00112937 0.00738449 -0.00283410 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03761596
61 0.11218695 -0.76517632 -0.26038204 -0.67844804 0.00000000
62 -0.34219726 -0.05017153 0.30341119 -0.11644639 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786205
64 0.05017153 -0.34219726 -0.11644639 -0.30341119 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.05027849 -0.34292678 -0.11617987 -0.30271675 0.00000000
67 -0.76517632 -0.11218695 0.67844804 -0.26038204 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786205
69 -0.34292678 -0.05027849 0.30271675 -0.11617987 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.72921957
11 12 13 14 15
1 -2.05740912 -2.04610613 0.00000000 0.00000000 -0.18045591
2 -0.90339436 -0.95859366 0.00000000 0.00000000 -0.10698979
3 4.77761278 4.85949692 0.00000000 0.00000000 0.45910922
4 -0.43238943 -0.66087236 0.00000000 0.00000000 -0.02073427
5 0.00000000 0.00000000 0.97283837 -1.22639446 0.00000000
6 0.00000000 0.00000000 -1.22639446 -0.97283837 0.00000000
7 0.01074720 0.00024777 0.00000000 0.00000000 -1.36988748
8 0.00000000 0.00000000 -3.69050287 4.65237847 0.00000000
9 0.00000000 0.00000000 4.65237847 3.69050287 0.00000000
10 -0.05279847 0.00763904 0.00000000 0.00000000 5.22510989
11 0.00000000 0.00000000 0.68459992 -0.86303088 0.00000000
12 0.00000000 0.00000000 -0.86303088 -0.68459992 0.00000000
13 -0.02980460 -0.03747033 0.00000000 0.00000000 -0.92218170
14 -0.03939203 -0.04573038 0.00000000 0.00000000 -0.02064684
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00765153 0.00964579 0.00000000
17 -0.03939203 -0.04573038 0.00000000 0.00000000 -0.02064684
18 0.00000000 0.00000000 0.00964579 0.00765153 0.00000000
19 -0.05285059 -0.03410260 0.00000000 0.00000000 0.03098835
20 -0.71226621 -0.66733643 0.00000000 0.00000000 0.05515555
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.04912311 -0.06192633 0.00000000
23 -0.71226621 -0.66733643 0.00000000 0.00000000 0.05515555
24 0.00000000 0.00000000 -0.06192633 -0.04912311 0.00000000
25 -0.64194056 -0.72901233 0.00000000 0.00000000 -0.28759478
26 0.00000000 0.00000000 1.43873684 -1.81372256 0.00000000
27 0.00000000 0.00000000 -0.81112139 -0.64342268 0.00000000
28 0.00542651 0.00300386 0.00000000 0.00000000 -0.90228499
29 0.00000000 0.00000000 0.64342268 -0.81112139 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.64449787 -0.81247681 0.00000000
32 0.00000000 0.00000000 -1.81372256 -1.43873684 0.00000000
33 0.00542651 0.00300386 0.00000000 0.00000000 -0.90228499
34 0.00000000 0.00000000 -0.81247681 -0.64449787 0.00000000
35 0.01802667 0.00092516 0.00000000 0.00000000 -2.02503301
36 -2.05740977 2.04610547 0.00000000 0.00000000 -0.18045588
37 -0.90339467 0.95859338 0.00000000 0.00000000 -0.10698981
38 4.77761430 -4.85949539 0.00000000 0.00000000 0.45910927
39 -0.43238962 0.66087223 0.00000000 0.00000000 -0.02073439
40 0.00000000 0.00000000 0.97283893 -1.22639517 0.00000000
41 0.00000000 0.00000000 -1.22639517 -0.97283893 0.00000000
42 -0.01074723 0.00024778 0.00000000 0.00000000 1.36988804
43 0.00000000 0.00000000 -3.69050502 4.65238118 0.00000000
44 0.00000000 0.00000000 4.65238118 3.69050502 0.00000000
45 0.05279855 0.00763902 0.00000000 0.00000000 -5.22511202
46 0.00000000 0.00000000 0.68460035 -0.86303142 0.00000000
47 0.00000000 0.00000000 -0.86303142 -0.68460035 0.00000000
48 0.02980456 -0.03747030 0.00000000 0.00000000 0.92218218
49 -0.03939204 0.04573037 0.00000000 0.00000000 -0.02064683
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00765153 -0.00964579 0.00000000
52 -0.03939204 0.04573037 0.00000000 0.00000000 -0.02064683
53 0.00000000 0.00000000 -0.00964579 -0.00765153 0.00000000
54 -0.05285060 0.03410258 0.00000000 0.00000000 0.03098834
55 -0.71226642 0.66733620 0.00000000 0.00000000 0.05515551
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.04912311 0.06192633 0.00000000
58 -0.71226642 0.66733620 0.00000000 0.00000000 0.05515551
59 0.00000000 0.00000000 0.06192633 0.04912311 0.00000000
60 -0.64194078 0.72901212 0.00000000 0.00000000 -0.28759472
61 0.00000000 0.00000000 1.43873768 -1.81372361 0.00000000
62 0.00000000 0.00000000 -0.81112186 -0.64342305 0.00000000
63 -0.00542653 0.00300386 0.00000000 0.00000000 0.90228536
64 0.00000000 0.00000000 0.64342305 -0.81112186 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.64449824 -0.81247728 0.00000000
67 0.00000000 0.00000000 -1.81372361 -1.43873768 0.00000000
68 -0.00542653 0.00300386 0.00000000 0.00000000 0.90228536
69 0.00000000 0.00000000 -0.81247728 -0.64449824 0.00000000
70 -0.01802670 0.00092517 0.00000000 0.00000000 2.02503384
16 17 18 19 20
1 0.00000000 0.00000000 0.15729847 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.11830842 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00164051 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.25437991 0.00000000 0.00000000
5 -0.62183784 -1.46980964 0.00000000 -0.16475457 0.00299906
6 -1.46980964 0.62183784 0.00000000 -0.00299906 -0.16475457
7 0.00000000 0.00000000 -1.50029583 0.00000000 0.00000000
8 2.36317047 5.58571786 0.00000000 0.63657839 -0.01158774
9 5.58571786 -2.36317047 0.00000000 0.01158774 0.63657839
10 0.00000000 0.00000000 5.67284428 0.00000000 0.00000000
11 -0.46281823 -1.09394226 0.00000000 -0.14071938 0.00256154
12 -1.09394226 0.46281823 0.00000000 -0.00256154 -0.14071938
13 0.00000000 0.00000000 -1.20918701 0.00000000 0.00000000
14 0.00000000 0.00000000 0.03871354 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00619208 -0.01463593 0.00000000 -0.10380598 0.00188960
17 0.00000000 0.00000000 0.03871354 0.00000000 0.00000000
18 -0.01463593 0.00619208 0.00000000 -0.00188960 -0.10380598
19 0.00000000 0.00000000 -0.04908881 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.16646144 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.04108425 0.09710895 0.00000000 0.75817624 -0.01380121
23 0.00000000 0.00000000 -0.16646144 0.00000000 0.00000000
24 0.09710895 -0.04108425 0.00000000 0.01380121 0.75817624
25 0.00000000 0.00000000 0.43481771 0.00000000 0.00000000
26 -0.91839267 -2.17076273 0.00000000 -0.24039611 0.00437597
27 -0.97079460 0.41071769 0.00000000 -0.00195699 -0.10750841
28 0.00000000 0.00000000 -0.99383273 0.00000000 0.00000000
29 -0.41071769 -0.97079460 0.00000000 -0.10750841 0.00195699
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 -1.98345380 0.00000000 0.00000000 0.00000000 0.00000000
27 -1.37010478 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.88878386 0.00000000 0.00000000 0.00000000 0.00000000
32 -3.06364742 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.69745855 1.63276252 -0.01351914 0.02502475
34 -1.37281765 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -3.82191133 3.63072157 -0.00460526 0.02864454
36 0.00000000 1.43917214 -0.91661986 54.01013464 -54.54533034
37 0.00000000 -0.26454505 0.17696854 -26.24237447 26.34439601
38 0.00000000 -1.04271171 0.57521539 -31.69920888 32.36432860
39 0.00000000 -0.26928007 0.24362840 -15.26155252 15.21092575
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44 -5.48776064 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.27110119 0.00000000 0.00000000 0.00000000 0.00000000
47 0.41874354 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.62940251 -0.46117592 -0.02223666 -0.00056529
49 0.00000000 -0.04613598 0.03986454 3.51774712 -3.51116682
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51 0.00644640 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.04613598 0.03986454 3.51774712 -3.51116682
53 0.00995712 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.13818227 0.09001589 3.48293697 -3.54682899
55 0.00000000 0.07425349 -0.03828847 3.21657322 -3.36037121
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00548538 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.07425349 -0.03828847 3.21657322 -3.36037121
59 -0.00847274 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.15815291 -0.08517680 3.27251471 -3.30448693
61 1.98344779 0.00000000 0.00000000 0.00000000 0.00000000
62 1.37010063 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.69748543 -1.63273450 0.01351914 0.02502475
64 0.88702482 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.88878118 0.00000000 0.00000000 0.00000000 0.00000000
67 3.06363814 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.69748543 -1.63273450 0.01351914 0.02502475
69 1.37281351 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.82197111 -3.63065850 0.00460526 0.02864454
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49426628 -0.54917324 0.01665510 0.02213787 -0.13678002
2 -0.01201661 -0.01781807 0.27776296 -0.26323016 -0.02032448
3 0.51482047 0.59635450 -2.24037131 2.20042336 0.03579585
4 -0.52926607 -0.74949906 1.21205323 -1.56302343 0.02509653
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00601611 0.00207759 -0.10225939 0.01180503 0.48455900
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.02397984 -0.00495892 0.37772007 -0.03742825 -1.76802757
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01116063 0.00214143 -0.20353577 0.01515720 0.97841442
14 -0.00564357 -0.00690080 0.01747675 -0.01937062 0.00195250
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00564357 -0.00690080 0.01747675 -0.01937062 0.00195250
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00659458 -0.00584379 0.02289702 -0.01535616 -0.00357135
20 -0.05393012 -0.05785554 0.25835555 -0.22686999 -0.01958654
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.05393012 -0.05785554 0.25835555 -0.22686999 -0.01958654
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25 -0.05021587 -0.06185243 0.23372711 -0.24423493 0.00840471
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00390368 0.00141008 -0.06570573 0.00846597 0.31419674
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00390368 0.00141008 -0.06570573 0.00846597 0.31419674
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35 0.00910316 0.00270799 -0.14967780 0.01674698 0.70537228
36 -0.49426668 0.54917291 0.01665494 -0.02213805 -0.13677993
37 -0.01201662 0.01781806 0.27776474 0.26322825 -0.02032449
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49 -0.00564357 0.00690079 0.01747688 0.01937050 0.00195250
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52 -0.00564357 0.00690079 0.01747688 0.01937050 0.00195250
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54 -0.00659458 0.00584378 0.02289712 0.01535600 -0.00357135
55 -0.05393016 0.05785549 0.25835709 0.22686822 -0.01958655
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58 -0.05393016 0.05785549 0.25835709 0.22686822 -0.01958655
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60 -0.05021590 0.06185238 0.23372876 0.24423332 0.00840467
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00390369 0.00141010 0.06570579 0.00846550 -0.31419679
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00390369 0.00141010 0.06570579 0.00846550 -0.31419679
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70 -0.00910318 0.00270803 0.14967791 0.01674590 -0.70537240
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.11357548
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.73971971
4 0.00000000 0.00000000 0.00000000 0.00000000 0.61891444
5 -0.23675952 0.52510120 0.14678974 -0.52621371 0.00000000
6 0.52510120 0.23675952 0.52621371 0.14678974 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.55694000
8 0.86260026 -1.91313292 -0.53452084 1.91615711 0.00000000
9 -1.91313292 -0.86260026 -1.91615711 -0.53452084 0.00000000
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11 -0.44887956 0.99555531 0.29524843 -1.05841034 0.00000000
12 0.99555531 0.44887956 1.05841034 0.29524843 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.22575547
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00009428
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16 0.00073792 -0.00163662 0.00048863 -0.00175163 0.00000000
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18 -0.00163662 -0.00073792 0.00175163 0.00048863 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.09522763
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.03727994
26 -0.34573767 0.76680028 0.21383954 -0.76657472 0.00000000
27 0.34292351 0.15461859 0.34282263 0.09563195 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.36228144
29 -0.15461859 0.34292351 0.09563195 -0.34282263 0.00000000
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31 -0.15492760 0.34360886 0.09542699 -0.34208788 0.00000000
32 0.76680028 0.34573767 0.76657472 0.21383954 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.36228144
34 0.34360886 0.15492760 0.34208788 0.09542699 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.80597540
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10380845
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11357550
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40 -0.23675963 0.52510145 -0.14678965 0.52621341 0.00000000
41 0.52510145 0.23675963 -0.52621341 -0.14678965 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.55693991
43 0.86260068 -1.91313384 0.53452052 -1.91615599 0.00000000
44 -1.91313384 -0.86260068 1.91615599 0.53452052 0.00000000
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46 -0.44887980 0.99555582 -0.29524828 1.05840978 0.00000000
47 0.99555582 0.44887980 -1.05840978 -0.29524828 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.22575533
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009427
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00073792 0.00163662 0.00048863 -0.00175163 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009427
53 0.00163662 0.00073792 0.00175163 0.00048863 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01155019
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09522765
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00332266 -0.00736923 -0.00218976 0.00784987 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09522765
59 -0.00736923 -0.00332266 -0.00784987 -0.00218976 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03727992
61 -0.34573784 0.76680065 -0.21383942 0.76657427 0.00000000
62 0.34292368 0.15461866 -0.34282243 -0.09563189 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.36228139
64 -0.15461866 0.34292368 -0.09563189 0.34282243 0.00000000
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66 -0.15492768 0.34360903 -0.09542693 0.34208768 0.00000000
67 0.76680065 0.34573784 -0.76657427 -0.21383942 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.36228139
69 0.34360903 0.15492768 -0.34208768 -0.09542693 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.80597526
11 12 13 14 15
1 -2.12215106 -2.11218055 0.00000000 0.00000000 -0.17985288
2 -0.88156968 -0.94280557 0.00000000 0.00000000 -0.10927264
3 4.68850457 4.80967552 0.00000000 0.00000000 0.46153618
4 -0.33556606 -0.56016143 0.00000000 0.00000000 -0.02115188
5 0.00000000 0.00000000 -1.22169937 1.01165077 0.00000000
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7 0.00364288 0.01116165 0.00000000 0.00000000 -1.37993989
8 0.00000000 0.00000000 4.61039249 -3.81772081 0.00000000
9 0.00000000 0.00000000 -3.81772081 -4.61039249 0.00000000
10 -0.02343901 -0.03318078 0.00000000 0.00000000 5.23230994
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13 -0.03633112 -0.02085730 0.00000000 0.00000000 -0.89116711
14 -0.04077100 -0.04802603 0.00000000 0.00000000 -0.02241021
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17 -0.04077100 -0.04802603 0.00000000 0.00000000 -0.02241021
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19 -0.05460333 -0.03544708 0.00000000 0.00000000 0.03438357
20 -0.73102914 -0.69015568 0.00000000 0.00000000 0.06246945
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25 -0.65891856 -0.75702051 0.00000000 0.00000000 -0.31008957
26 0.00000000 0.00000000 -1.80500215 1.49466543 0.00000000
27 0.00000000 0.00000000 0.66843470 0.80722150 0.00000000
28 0.00066330 0.01025564 0.00000000 0.00000000 -0.90798187
29 0.00000000 0.00000000 -0.80722150 0.66843470 0.00000000
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31 0.00000000 0.00000000 -0.80853413 0.66952165 0.00000000
32 0.00000000 0.00000000 1.49466543 1.80500215 0.00000000
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36 -2.12215217 2.11217941 0.00000000 0.00000000 -0.17985274
37 -0.88157019 0.94280511 0.00000000 0.00000000 -0.10927264
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39 -0.33556637 0.56016127 0.00000000 0.00000000 -0.02115203
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46 0.00000000 0.00000000 -0.82754354 0.68526274 0.00000000
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49 -0.04077102 0.04802600 0.00000000 0.00000000 -0.02241020
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52 -0.04077102 0.04802600 0.00000000 0.00000000 -0.02241020
53 0.00000000 0.00000000 0.00852410 0.01029395 0.00000000
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58 -0.73102950 0.69015528 0.00000000 0.00000000 0.06246943
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60 -0.65891895 0.75702015 0.00000000 0.00000000 -0.31008950
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68 -0.00066330 0.01025563 0.00000000 0.00000000 0.90798236
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70 -0.00727090 0.01702567 0.00000000 0.00000000 2.03768536
16 17 18 19 20
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3 0.00000000 0.00000000 0.01704333 0.00000000 0.00000000
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5 -0.99715590 -1.27234148 0.00000000 -0.17972604 0.02200779
6 -1.27234148 0.99715590 0.00000000 0.02200779 0.17972604
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8 3.76995657 4.81035322 0.00000000 0.68928388 -0.08440410
9 4.81035322 -3.76995657 0.00000000 -0.08440410 -0.68928388
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69 0.83808047 -0.65681808 0.00000000 0.01433010 0.11702637
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21 22 23 24 25
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14685922
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.08871164
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56 -0.41953845 -0.00728159 0.00000000 0.00000000 0.00000000
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58 0.00630604 -0.36333096 0.00000000 0.00000000 0.20570162
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.45254157
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61 62 63 64 65
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2 -2.39795354 -2.23990709 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 2.23180816 2.75330245 1.60343388
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52 -0.39753151 0.44382481 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.00663918 -0.00819052 -0.00519182
54 -0.43866692 0.37153632 0.00000000 0.00000000 0.00000000
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58 0.65527188 -0.70674047 0.00000000 0.00000000 0.00000000
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60 0.68920440 -0.64556882 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -2.75331231 2.23181615 3.25670423
62 0.00000000 0.00000000 0.99809853 1.23131870 -0.71707499
63 -0.20605262 -0.34220203 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 -1.23131870 0.99809853 1.45644241
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.22904982 0.99625939 1.45930893
67 0.00000000 0.00000000 2.23181615 2.75331231 -1.60342841
68 -0.20605262 -0.34220203 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 0.99625939 1.22904982 -0.71848631
70 -0.47653877 -0.79121685 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 -0.37010188 0.22115910 -26.24255728 -26.34463360
3 0.00000000 -1.36421438 0.70213482 -31.69956056 -32.36475832
4 0.00000000 -0.39701065 0.29633183 -15.26216521 -15.21161736
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6 0.89005817 0.00000000 0.00000000 0.00000000 0.00000000
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24 0.00896108 0.00000000 0.00000000 0.00000000 0.00000000
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26 1.60343388 0.00000000 0.00000000 0.00000000 0.00000000
27 1.45644737 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 1.67383755 1.62053869 -0.01353977 0.02499738
29 0.71707743 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.71848875 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00000000 1.67383755 1.62053869 -0.01353977 0.02499738
34 1.45931389 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 3.76763355 3.60328329 -0.00465444 0.02858744
36 0.00000000 -1.92339468 -1.11238778 54.01189951 -54.54723944
37 0.00000000 0.37009679 0.22116567 -26.24256436 26.34462654
38 0.00000000 1.36419845 0.70215941 -31.69956926 32.36474980
39 0.00000000 0.39700395 0.29633885 -15.26216930 15.21161326
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41 -0.89005525 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 -6.84540812 6.44426571 -0.00064201 -0.05791226
46 -0.21873064 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.44426118 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.61885662 -0.45663234 -0.02222110 -0.00060092
49 0.00000000 0.06763687 0.04754777 3.51766049 -3.51105802
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00519182 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.06763687 0.04754777 3.51766049 -3.51105802
53 -0.01054505 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.15567931 0.09808453 3.48283317 -3.54674153
55 0.00000000 -0.10702001 -0.05009181 3.21634000 -3.36014557
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00441198 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.10702001 -0.05009181 3.21634000 -3.36014557
59 0.00896111 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.18734746 -0.09720516 3.27228247 -3.30425384
61 -1.60342841 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.45644241 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.67386835 -1.62050674 0.01353976 0.02499738
64 -0.71707499 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.71848631 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.25670423 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.67386835 -1.62050674 0.01353976 0.02499738
69 -1.45930893 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.76770204 -3.60321136 0.00465444 0.02858744
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51747756
2 -0.48295379
3 0.24170402
4 0.25973504
5 0.39377311
6 0.45184628
7 0.45184628
8 0.50547101
9 0.50547101
10 0.66351599
11 1.08120123
12 1.16488774
13 1.79443572
14 1.79443572
15 1.80868142
16 1.85444503
17 1.85444503
18 1.86979256
19 2.06190956
20 2.06190956
21 2.06638048
22 2.06780772
23 2.06780772
24 2.06914604
25 2.06914604
26 2.08416483
27 2.08416483
28 2.28385640
29 3.03938764
30 3.09889475
31 4.41072359
32 4.41072359
33 4.45784692
34 4.45784692
35 4.49972536
36 4.52866346
37 6.05570617
38 6.05570617
39 6.05571775
40 6.05571775
41 6.05581137
42 6.05581137
43 6.05581159
44 6.05581159
45 6.05582131
46 6.05582131
47 6.05598678
48 6.05598678
49 6.05924210
50 6.06484932
51 8.10509584
52 8.11632647
53 8.11632647
54 8.12160805
55 8.12160805
56 8.12239108
57 8.12239108
58 8.12912366
59 8.12912366
60 8.19313817
61 9.62759246
62 9.66617772
63 9.69247894
64 9.69247894
65 9.71337934
66 9.71337934
67 9.74377239
68 9.74759952
69 22.37934812
70 22.60033230
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02575277
2 0.07845488
3 0.35731539
4 0.36217868
5 0.46636015
6 0.51736358
7 0.51736358
8 0.57313592
9 0.57313592
10 0.73103752
11 1.17888263
12 1.25996561
13 1.86477626
14 1.86477626
15 1.87923228
16 1.92209989
17 1.92209989
18 1.92903380
19 2.10726726
20 2.10726726
21 2.11277258
22 2.11277258
23 2.11408011
24 2.11408011
25 2.11434470
26 2.12929934
27 2.12929934
28 2.33228324
29 3.11646034
30 3.17310808
31 4.45957866
32 4.45957866
33 4.50582016
34 4.50582016
35 4.54752833
36 4.57514582
37 6.08754907
38 6.08754907
39 6.08755526
40 6.08755526
41 6.08765688
42 6.08765688
43 6.08765706
44 6.08765706
45 6.08767965
46 6.08767965
47 6.08781107
48 6.08781107
49 6.09111087
50 6.09661519
51 8.14968929
52 8.16076769
53 8.16076769
54 8.16598374
55 8.16598374
56 8.16675610
57 8.16675610
58 8.17342427
59 8.17342427
60 8.23703800
61 9.68972424
62 9.72755550
63 9.73586300
64 9.73586300
65 9.75651992
66 9.75651992
67 9.78705824
68 9.79066758
69 22.39146202
70 22.61253765
Total CPU time for UHF = 1.461 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.726 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 | 0.743338 | 20.227249 |
| 2 | 0.751448 | 20.447941 |
| 3 | 0.798223 | 21.720745 |
| 4 | 0.805365 | 21.915098 |
| 5 | 0.901989 | 24.544377 |
| 6 | 0.946360 | 25.751762 |
| 7 | 0.954578 | 25.975384 |
| 8 | 0.954578 | 25.975384 |
| 9 | 0.977837 | 26.608308 |
| 10 | 0.977837 | 26.608308 |
| 11 | 1.049386 | 28.555255 |
| 12 | 1.049386 | 28.555255 |
| 13 | 1.061310 | 28.879726 |
| 14 | 1.061310 | 28.879726 |
| 15 | 1.186487 | 32.285965 |
| 16 | 1.212637 | 32.997541 |
| 17 | 1.593879 | 43.371655 |
| 18 | 1.616064 | 43.975352 |
| 19 | 1.708709 | 46.496339 |
| 20 | 1.730967 | 47.102019 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.081282 0.700769| 0.049411 -0.760634| 0.963779 0.982385| -14.033660 -0.046468|
| 2| -13.141842 2.134866| 0.010227 -0.830332| 0.964241 0.980538| -13.131981 1.320694|
| 3| 6.577101 9.723047| -0.169848 -0.956045| 0.993553 0.970666| 6.408348 8.795046|
| 4| 7.067750 9.855384| -0.135841 -0.969705| 0.994899 0.969990| 6.932603 8.914780|
| 5| 10.715112 12.690306| -0.304161 -0.638362| 0.989697 0.976734| 10.414084 12.066797|
| 6| 12.295363 14.078180| -0.285487 -0.559420| 0.990676 0.979565| 12.012539 13.530192|
| 7| 12.295363 14.078180| -0.285487 -0.559420| 0.990676 0.979565| 12.012539 13.530192|
| 8| 13.754567 15.595823| -0.318234 -0.616788| 0.989643 0.976154| 13.439629 14.993743|
| 9| 13.754567 15.595823| -0.318234 -0.616788| 0.989643 0.976154| 13.439629 14.993743|
| 10| 18.055190 19.892544| -0.427246 -0.799159| 0.985004 0.950034| 17.634351 19.133315|
| 11| 29.420984 32.079030| 0.249269 2.858241| 0.357081 0.092233| 29.509993 32.342655|
| 12| 31.698210 34.285411| -0.648109 -0.856983| 0.822834 0.449356| 31.164924 33.900320|
| 13| 48.829083 50.743147| -0.787127 -0.967020| 0.938384 0.923866| 48.090456 49.849750|
| 14| 48.829083 50.743147| -0.787127 -0.967020| 0.938384 0.923866| 48.090456 49.849750|
| 15| 49.216728 51.136515| -0.803660 -0.901082| 0.865653 0.860179| 48.521038 50.361423|
| 16| 50.462019 52.303002| -0.910163 -1.110608| 0.940138 0.925028| 49.606340 51.275658|
| 17| 50.462019 52.303002| -0.910163 -1.110608| 0.940138 0.925028| 49.606340 51.275658|
| 18| 50.879647 52.491683| -0.183203 0.120043| 0.446159 0.250255| 50.797909 52.521725|
| 19| 56.107417 57.341663| -0.597526 -0.645849| 0.776726 0.911567| 55.643303 56.752928|
| 20| 56.107417 57.341663| -0.597526 -0.645849| 0.776726 0.911567| 55.643303 56.752928|
| 21| 56.229077 57.491470| -0.577933 -0.670737| 0.835532 0.950295| 55.746195 56.854072|
| 22| 56.267914 57.491470| -0.570434 -0.670737| 0.955102 0.950295| 55.723091 56.854072|
| 23| 56.267914 57.527050| -0.570434 -0.664894| 0.955102 0.949641| 55.723091 56.895639|
| 24| 56.304332 57.527050| -0.565117 -0.664894| 0.954519 0.949641| 55.764917 56.895639|
| 25| 56.304332 57.534250| -0.565117 -0.775116| 0.954519 0.590517| 55.764917 57.076531|
| 26| 56.713014 57.941186| -0.534937 -0.629331| 0.930013 0.907025| 56.215515 57.370368|
| 27| 56.713014 57.941186| -0.534937 -0.629331| 0.930013 0.907025| 56.215515 57.370368|
| 28| 62.146898 63.464659| -1.162517 -1.532603| 0.635623 0.547858| 61.407976 62.625010|
| 29| 82.705950 84.803205| 0.765556 0.222453| 0.352449 0.396121| 82.975770 84.891324|
| 30| 84.325221 86.344669| 0.311551 -0.155847| 0.596507 0.349470| 84.511063 86.290205|
| 31| 120.021902 121.351316| -0.665674 -0.712727| 0.717354 0.843616| 119.544379 120.750049|
| 32| 120.021902 121.351316| -0.665674 -0.712727| 0.717354 0.843616| 119.544379 120.750049|
| 33| 121.304193 122.609612| -0.742353 -0.808271| 0.779184 0.786588| 120.725764 121.973836|
| 34| 121.304193 122.609612| -0.742353 -0.808271| 0.779184 0.786588| 120.725764 121.973836|
| 35| 122.443764 123.744549| -0.541630 -0.626104| 0.887623 0.809000| 121.963001 123.238030|
| 36| 123.231210 124.496059| -0.603616 -0.643835| 0.914602 0.893465| 122.679141 123.920815|
| 37| 164.784158 165.650648| -0.768753 -0.807346| 0.959797 0.957646| 164.046311 164.877496|
| 38| 164.784158 165.650648| -0.768753 -0.807346| 0.959797 0.957646| 164.046311 164.877496|
| 39| 164.784473 165.650816| -0.768927 -0.807505| 0.959797 0.957649| 164.046459 164.877510|
| 40| 164.784473 165.650816| -0.768927 -0.807505| 0.959797 0.957649| 164.046459 164.877510|
| 41| 164.787021 165.653581| -0.770048 -0.808795| 0.960022 0.957879| 164.047758 164.878853|
| 42| 164.787021 165.653581| -0.770048 -0.808795| 0.960022 0.957879| 164.047758 164.878853|
| 43| 164.787027 165.653586| -0.770045 -0.808792| 0.960022 0.957879| 164.047767 164.878862|
| 44| 164.787027 165.653586| -0.770045 -0.808792| 0.960022 0.957879| 164.047767 164.878862|
| 45| 164.787291 165.654201| -0.761508 -0.801588| 0.936262 0.951832| 164.074321 164.891224|
| 46| 164.787291 165.654201| -0.761508 -0.801588| 0.936262 0.951832| 164.074321 164.891224|
| 47| 164.791794 165.657777| -0.762640 -0.800885| 0.958595 0.955135| 164.060731 164.892824|
| 48| 164.791794 165.657777| -0.762640 -0.800885| 0.958595 0.955135| 164.060731 164.892824|
| 49| 164.880376 165.747569| -0.756187 -0.792417| 0.956249 0.954692| 164.157273 164.991055|
| 50| 165.032956 165.897349| -0.768397 -0.803257| 0.951516 0.952708| 164.301815 165.132079|
| 51| 220.550892 221.764341| -2.042329 -2.143149| 0.827514 0.853383| 218.860835 219.935415|
| 52| 220.856493 222.065800| -2.160763 -2.254118| 0.851312 0.852592| 219.017010 220.143958|
| 53| 220.856493 222.065800| -2.160763 -2.254118| 0.851312 0.852592| 219.017010 220.143958|
| 54| 221.000212 222.207736| -2.221877 -2.317183| 0.867146 0.860360| 219.073519 220.214125|
| 55| 221.000212 222.207736| -2.221877 -2.317183| 0.867146 0.860360| 219.073519 220.214125|
| 56| 221.021519 222.228753| -2.224674 -2.320097| 0.866783 0.859973| 219.093208 220.233533|
| 57| 221.021519 222.228753| -2.224674 -2.320097| 0.866783 0.859973| 219.093208 220.233533|
| 58| 221.204722 222.410203| -2.200141 -2.294921| 0.864414 0.856778| 219.302890 220.443964|
| 59| 221.204722 222.410203| -2.200141 -2.294921| 0.864414 0.856778| 219.302890 220.443964|
| 60| 222.946645 224.141221| -2.342192 -2.401895| 0.793202 0.648866| 221.088814 222.582713|
| 61| 261.980135 263.670827| -2.547672 -2.746610| 0.731241 0.814360| 260.117172 261.434097|
| 62| 263.030093 264.700268| -2.831178 -3.030244| 0.815494 0.696113| 260.721283 262.590874|
| 63| 263.745786 264.926326| -1.688530 -1.750116| 0.917983 0.912991| 262.195743 263.328485|
| 64| 263.745786 264.926326| -1.688530 -1.750116| 0.917983 0.912991| 262.195743 263.328485|
| 65| 264.314515 265.488430| -1.701956 -1.769142| 0.814744 0.841777| 262.927856 263.999207|
| 66| 264.314515 265.488430| -1.701956 -1.769142| 0.814744 0.841777| 262.927856 263.999207|
| 67| 265.141552 266.319420| -1.702994 -1.793424| 0.883037 0.882620| 263.637745 264.736507|
| 68| 265.245693 266.417635| -1.737616 -1.815790| 0.872370 0.877886| 263.729849 264.823579|
| 69| 608.973081 609.302717| -0.905244 -0.908668| 0.969971 0.969744| 608.095020 608.421541|
| 70| 614.986366 615.318491| -1.147122 -1.152667| 0.951480 0.951007| 613.894903 614.222296|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.046468 eV
UG0W0 HOMO-LUMO gap : -0.046468 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027219 au
RPA@UG0W0 correlation energy: -0.028420 au
GM@UG0W0 total energy : -1.053210 au
GM@UG0W0 correlation energy: -0.054411 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.020910 | 0.568991 |
| 2 | 0.024163 | 0.657509 |
| 3 | 0.332288 | 9.042022 |
| 4 | 0.336344 | 9.152391 |
| 5 | 0.457265 | 12.442824 |
| 6 | 0.459444 | 12.502113 |
| 7 | 0.581246 | 15.816506 |
| 8 | 0.591871 | 16.105621 |
| 9 | 0.591871 | 16.105621 |
| 10 | 0.598137 | 16.276134 |
| 11 | 0.598137 | 16.276134 |
| 12 | 0.603013 | 16.408824 |
| 13 | 0.658502 | 17.918753 |
| 14 | 0.659993 | 17.959336 |
| 15 | 0.842609 | 22.928559 |
| 16 | 0.842609 | 22.928559 |
| 17 | 0.850019 | 23.130195 |
| 18 | 0.850019 | 23.130195 |
| 19 | 0.913889 | 24.868176 |
| 20 | 0.940315 | 25.587282 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.568991 eV f = 0.0000 <S**2> = 0.0040
-------------------------------------------------------------
1A -> 2B = 0.563973
1A -> 4B = -0.261686
2A -> 1B = -0.722743
2A -> 3B = -0.284700
-------------------------------------------------------------
Excitation n. 2: 0.657509 eV f = 0.0000 <S**2> = 1.9966
-------------------------------------------------------------
1A -> 1B = 0.654166
1A -> 3B = 0.268809
2A -> 2B = -0.639282
2A -> 4B = 0.285229
-------------------------------------------------------------
Excitation n. 3: 9.042022 eV f = 0.0000 <S**2> = 0.2113
-------------------------------------------------------------
1A -> 1B = 0.719018
1A -> 5B = -0.157266
2A -> 2B = 0.668791
-------------------------------------------------------------
Excitation n. 4: 9.152391 eV f = 0.0000 <S**2> = 0.2353
-------------------------------------------------------------
1A -> 2B = 0.698201
1A -> 4B = -0.161182
2A -> 1B = 0.666352
2A -> 3B = -0.116962
2A -> 5B = -0.162460
-------------------------------------------------------------
Excitation n. 5: 12.442824 eV f = 0.0000 <S**2> = 1.0012
-------------------------------------------------------------
1A -> 1B = 0.220106
1A -> 3B = -0.595689
2A -> 2B = -0.339889
2A -> 4B = -0.676756
-------------------------------------------------------------
Excitation n. 6: 12.502113 eV f = 0.0000 <S**2> = 0.9699
-------------------------------------------------------------
1A -> 2B = -0.396090
1A -> 4B = -0.549213
2A -> 1B = 0.173256
2A -> 3B = -0.697416
-------------------------------------------------------------
Excitation n. 7: 15.816506 eV f = 0.0000 <S**2> = 0.9216
-------------------------------------------------------------
1A -> 2B = 0.167187
1A -> 4B = -0.149844
1A -> 10B = -0.319008
2A -> 3B = 0.156083
2A -> 5B = 0.903924
-------------------------------------------------------------
Excitation n. 8: 16.105621 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.417599
1A -> 9B = 0.400012
2A -> 7B = 0.807615
-------------------------------------------------------------
Excitation n. 9: 16.105621 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.400012
1A -> 9B = 0.417599
2A -> 6B = -0.807615
-------------------------------------------------------------
Excitation n. 10: 16.276134 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.292839
1A -> 7B = -0.669346
2A -> 8B = 0.189699
2A -> 9B = -0.651796
-------------------------------------------------------------
Excitation n. 11: 16.276134 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.669346
1A -> 7B = 0.292839
2A -> 8B = -0.651796
2A -> 9B = -0.189699
-------------------------------------------------------------
Excitation n. 12: 16.408824 eV f = 0.0000 <S**2> = 0.9167
-------------------------------------------------------------
1A -> 3B = -0.209644
1A -> 5B = -0.875672
2A -> 2B = -0.154542
2A -> 4B = 0.150727
2A -> 10B = 0.367879
-------------------------------------------------------------
Excitation n. 13: 17.918753 eV f = 0.0000 <S**2> = 0.8923
-------------------------------------------------------------
1A -> 3B = 0.718623
1A -> 5B = -0.246009
2A -> 4B = -0.642683
-------------------------------------------------------------
Excitation n. 14: 17.959336 eV f = 0.0000 <S**2> = 0.8884
-------------------------------------------------------------
1A -> 4B = -0.750733
2A -> 3B = 0.618592
2A -> 5B = -0.207530
-------------------------------------------------------------
Excitation n. 15: 22.928559 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.605369
1A -> 7B = 0.312418
2A -> 8B = 0.714327
2A -> 9B = 0.159137
-------------------------------------------------------------
Excitation n. 16: 22.928559 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.312418
1A -> 7B = -0.605369
2A -> 8B = -0.159137
2A -> 9B = 0.714327
-------------------------------------------------------------
Excitation n. 17: 23.130195 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.408595
1A -> 9B = -0.703543
2A -> 7B = 0.572574
-------------------------------------------------------------
Excitation n. 18: 23.130195 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.703543
1A -> 9B = 0.408595
2A -> 6B = 0.572574
-------------------------------------------------------------
Excitation n. 19: 24.868176 eV f = 0.0000 <S**2> = 0.9945
-------------------------------------------------------------
1A -> 5B = -0.372912
2A -> 10B = -0.920811
-------------------------------------------------------------
Excitation n. 20: 25.587282 eV f = 0.0000 <S**2> = 0.9946
-------------------------------------------------------------
1A -> 10B = -0.940059
2A -> 5B = -0.318389
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -0.9987986431
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.501 seconds
Total CPU time for QuAcK = 18.867 seconds
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