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sfBSE/output/H2/BSE/h2_bse_54.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000097 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.390723 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 5.9526372952
------------------
Nuclear repulsion energy = 0.1679927653
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.962 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8083397660 | -0.4002138614 | 1.000000 |
| 2 | -0.8699917985 | -0.4086644291 | 0.078859 |
| 3 | -0.9522998660 | -0.5088290180 | 0.074686 |
| 4 | -0.9915668910 | -0.5799589580 | 0.032580 |
| 5 | -0.9987794826 | -0.6072948011 | 0.011266 |
| 6 | -0.9998101146 | -0.6176779332 | 0.004270 |
| 7 | -0.9999561072 | -0.6218035510 | 0.001770 |
| 8 | -0.9999774666 | -0.6234675768 | 0.000725 |
| 9 | -0.9999806860 | -0.6241397991 | 0.000295 |
| 10 | -0.9999811814 | -0.6244108206 | 0.000119 |
| 11 | -0.9999812586 | -0.6245198219 | 0.000048 |
| 12 | -0.9999812707 | -0.6245635676 | 0.000019 |
| 13 | -0.9999812726 | -0.6245810945 | 0.000008 |
| 14 | -0.9999812729 | -0.6245881075 | 0.000003 |
| 15 | -0.9999812730 | -0.6245909108 | 0.000001 |
| 16 | -0.9999812730 | -0.6245920306 | 0.000000 |
| 17 | -0.9999812730 | -0.6245924776 | 0.000000 |
| 18 | -0.9999812730 | -0.6245926559 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3361011878 au
One-electron a energy: -0.6680505939 au
One-electron b energy: -0.6680505939 au
Kinetic energy: 0.9990024361 au
Kinetic a energy: 0.4995012181 au
Kinetic b energy: 0.4995012181 au
Potential energy: -2.3351036239 au
Potential a energy: -1.1675518119 au
Potential b energy: -1.1675518119 au
-------------------------------------------------
Two-electron energy: 0.1681271495 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1681271495 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7927198054 au
Hartree aa energy: 0.3122963280 au
Hartree ab energy: 0.1681271495 au
Hartree bb energy: 0.3122963280 au
Exchange energy: -0.6245926559 au
Exchange a energy: -0.3122963280 au
Exchange b energy: -0.3122963280 au
-------------------------------------------------
Electronic energy: -1.1679740383 au
Nuclear repulsion: 0.1679927653 au
UHF energy: -0.9999812730 au
-------------------------------------------------
UHF HOMO a energy: -13.603610 eV
UHF LUMO a energy: 1.289239 eV
UHF HOMOa-LUMOa gap: 14.892849 eV
-------------------------------------------------
UHF HOMO b energy: -13.603610 eV
UHF LUMO b energy: 1.289239 eV
UHF HOMOb-LUMOb gap : 14.892849 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.233083
<S**2> (exact) : 0.000000
<S**2> : 0.996665
-------------------------------------------------
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 -0.00948619 -0.72597078 -0.08499594 -0.05696437 0.15590805
2 0.00077785 -0.01950398 -0.00647017 0.35645718 0.10705537
3 0.00446429 0.77064410 0.05360841 -2.93641992 -0.96294358
4 0.00013334 -0.86925619 -0.23667647 1.83586870 0.53308695
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00020347 0.00256881 0.00291575 0.01087165 -0.50359434
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00033247 -0.00934560 -0.00700778 -0.04038024 1.83658652
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00041623 0.00328143 0.02718984 0.01657731 -0.90667055
14 -0.00006950 -0.00878993 -0.00032038 0.02495565 0.00743959
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00006950 -0.00878993 -0.00032038 0.02495565 0.00743959
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00004902 -0.00882738 0.00212976 0.02411601 0.01317423
20 -0.00017490 -0.07799326 0.00372094 0.31622458 0.12226353
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00017490 -0.07799326 0.00372094 0.31622458 0.12226353
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00038272 -0.07784896 -0.00491522 0.31954788 0.09735848
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00007168 0.00171510 0.00179437 0.00701130 -0.32899302
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 -0.00007168 0.00171510 0.00179437 0.00701130 -0.32899302
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00023145 0.00384685 0.00273196 0.01608461 -0.73782920
36 -1.01044168 0.06862600 0.07190957 -0.02697940 0.12875091
37 0.00495071 -0.00429804 0.24197282 -0.03444896 0.03308926
38 0.00762775 0.09399228 -2.60931545 0.24075059 -0.34360383
39 0.00254172 -0.02353355 2.04611419 -0.31231951 0.07871638
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00010781 0.00780116 0.03256844 -0.08683152 0.60469606
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00038811 -0.02510466 -0.11716488 0.30752916 -2.18792405
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00017331 0.02578827 0.05927568 -0.20952033 1.18763803
49 -0.00071942 -0.00100177 0.02385146 -0.00166648 0.00296477
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00071942 -0.00100177 0.02385146 -0.00166648 0.00296477
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00071491 -0.00162386 0.02398106 0.00052072 0.00756879
55 -0.00092745 -0.01164223 0.27574259 -0.01762846 0.05549125
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00092745 -0.01164223 0.27574259 -0.01762846 0.05549125
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00094963 -0.01016085 0.27486961 -0.02481886 0.03565753
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00007034 0.00490284 0.02135165 -0.05625372 0.39361572
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 0.00007034 0.00490284 0.02135165 -0.05625372 0.39361572
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00016025 0.01068493 0.04773479 -0.12451781 0.88210515
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03013948
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07976208
3 0.00000000 0.00000000 0.00000000 0.00000000 0.64324981
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.53655259
5 0.01335321 -0.17374795 0.17565144 -0.75594059 0.00000000
6 0.17374795 0.01335321 0.75594059 0.17565144 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.57845972
8 -0.04864520 0.63295673 -0.63976299 2.75330972 0.00000000
9 -0.63295673 -0.04864520 -2.75330972 -0.63976299 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.10525641
11 0.02374264 -0.30893213 0.34376558 -1.47944336 0.00000000
12 0.30893213 0.02374264 1.47944336 0.34376558 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.26229492
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00233209
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00007220 0.00093950 0.00004331 -0.00018638 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00233209
18 -0.00093950 -0.00007220 0.00018638 0.00004331 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00801946
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.07314195
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00030495 -0.00396789 -0.00018610 0.00080089 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.07314195
24 0.00396789 0.00030495 -0.00080089 -0.00018610 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04683225
26 0.01957488 -0.25470241 0.25616728 -1.10245180 0.00000000
27 0.11390638 0.00875415 0.49303143 0.11456149 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37544374
29 0.00875415 -0.11390638 0.11456149 -0.49303143 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00877909 -0.11423095 0.11454732 -0.49297046 0.00000000
32 0.25470241 0.01957488 1.10245180 0.25616728 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37544374
34 0.11423095 0.00877909 0.49297046 0.11454732 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.83788783
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05703773
37 0.00000000 0.00000000 0.00000000 0.00000000 0.06769146
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.62128406
39 0.00000000 0.00000000 0.00000000 0.00000000 0.53287754
40 0.05519907 -0.71823374 -0.02776690 0.11949873 0.00000000
41 0.71823374 0.05519907 -0.11949873 -0.02776690 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.34644351
43 -0.19927459 2.59290129 0.09990962 -0.42997506 0.00000000
44 -2.59290129 -0.19927459 0.42997506 0.09990962 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.24187278
46 0.11257230 -1.46475697 -0.06519943 0.28059491 0.00000000
47 1.46475697 0.11257230 -0.28059491 -0.06519943 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.88964344
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00198879
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00001530 -0.00019911 0.00023779 -0.00102337 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00198879
53 0.00019911 0.00001530 0.00102337 0.00023779 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00993505
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07749029
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00006607 0.00085973 -0.00104528 0.00449850 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07749029
59 -0.00085973 -0.00006607 -0.00449850 -0.00104528 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03980469
61 0.08035024 -1.04549319 -0.04007294 0.17245954 0.00000000
62 0.46755877 0.03593372 -0.07712625 -0.01792117 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.22317477
64 0.03593372 -0.46755877 -0.01792117 0.07712625 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.03593920 -0.46763012 -0.01783971 0.07677569 0.00000000
67 1.04549319 0.08035024 -0.17245954 -0.04007294 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.22317477
69 0.46763012 0.03593920 -0.07677569 -0.01783971 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.49659179
11 12 13 14 15
1 0.62664659 2.94463333 0.04463517 0.00000000 0.00000000
2 0.20123271 1.28300818 0.07228852 0.00000000 0.00000000
3 -1.27983246 -6.64957459 -0.09036170 0.00000000 0.00000000
4 -0.03232433 0.66286244 -0.06548798 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.05410759 -0.56999632
6 0.00000000 0.00000000 0.00000000 0.56999632 -0.05410759
7 -0.10275585 -0.00950644 1.25062000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.20373745 2.14627208
9 0.00000000 0.00000000 0.00000000 -2.14627208 0.20373745
10 0.38073458 0.03647914 -4.71298567 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.03539034 -0.37281952
12 0.00000000 0.00000000 0.00000000 0.37281952 -0.03539034
13 -0.11589189 0.05060469 0.76682553 0.00000000 0.00000000
14 0.01377478 0.06125183 0.00977952 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00055269 0.00582230
17 0.01377478 0.06125183 0.00977952 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00582230 0.00055269
19 0.01910985 0.06294967 -0.02387297 0.00000000 0.00000000
20 0.21053200 0.99353250 -0.06173737 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00341794 -0.03600630
23 0.21053200 0.99353250 -0.06173737 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.03600630 -0.00341794
25 0.18784864 0.98376419 0.14546754 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.08010564 -0.84387280
27 0.00000000 0.00000000 0.00000000 0.37739139 -0.03582433
28 -0.06720496 -0.00725468 0.82707637 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.03582433 -0.37739139
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.03588913 -0.37807405
32 0.00000000 0.00000000 0.00000000 0.84387280 -0.08010564
33 -0.06720496 -0.00725468 0.82707637 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.37807405 -0.03588913
35 -0.15319318 -0.01621177 1.85385884 0.00000000 0.00000000
36 2.88148906 -0.45957770 0.03280342 0.00000000 0.00000000
37 1.29445567 -0.28055934 0.08263397 0.00000000 0.00000000
38 -6.75747871 1.20795799 -0.14608752 0.00000000 0.00000000
39 0.74286804 -0.27986915 0.01728647 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.20575615 -2.16753807
41 0.00000000 0.00000000 0.00000000 2.16753807 -0.20575615
42 0.04586821 0.10327572 -1.73525196 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.78114285 8.22894891
44 0.00000000 0.00000000 0.00000000 -8.22894891 0.78114285
45 -0.17315481 -0.38385724 6.58525183 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.14860406 -1.56546937
47 0.00000000 0.00000000 0.00000000 1.56546937 -0.14860406
48 -0.00591712 0.13041210 -1.20946776 0.00000000 0.00000000
49 0.05976596 -0.00861340 0.00540599 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00015497 -0.00163251
52 0.05976596 -0.00861340 0.00540599 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00163251 -0.00015497
54 0.06310954 -0.00395951 -0.01628937 0.00000000 0.00000000
55 0.97276612 -0.15288545 -0.03717026 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00099913 0.01052530
58 0.97276612 -0.15288545 -0.03717026 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.01052530 0.00099913
60 0.95610478 -0.17256230 0.10112667 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.30411805 -3.20373138
62 0.00000000 0.00000000 0.00000000 1.43275223 -0.13600573
63 0.03100400 0.06726524 -1.14704671 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.13600573 -1.43275223
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.13602174 -1.43292095
67 0.00000000 0.00000000 0.00000000 3.20373138 -0.30411805
68 0.03100400 0.06726524 -1.14704671 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.43292095 -0.13602174
70 0.07036256 0.15323467 -2.56764317 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.03198766 0.00000000 0.00000000
2 0.00000000 0.00000000 0.06221851 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.14367414 0.00000000 0.00000000
4 0.00000000 0.00000000 0.16339605 0.00000000 0.00000000
5 0.17377905 2.20183674 0.00000000 0.00000000 0.00000000
6 2.20183674 -0.17377905 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.58385977 0.00000000 0.00000000
8 -0.65665265 -8.32000124 0.00000000 0.00000000 0.00000000
9 -8.32000124 0.65665265 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -5.99267588 0.00000000 0.00000000
11 0.12192994 1.54489179 0.00000000 0.00000000 0.00000000
12 1.54489179 -0.12192994 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.19573770 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.02397087 -0.00023225 -0.00000041
15 0.00000000 0.00000000 0.00000000 -0.00000047 0.00026818
16 0.00016602 0.00210359 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.02397087 0.00023225 0.00000041
18 0.00210359 -0.00016602 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.04023683 0.00000000 0.00000000
20 0.00000000 0.00000000 0.15376589 0.00162172 0.00000285
21 0.00000000 0.00000000 0.00000000 0.00000329 -0.00187260
22 -0.00106288 -0.01346709 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.15376589 -0.00162172 -0.00000285
24 -0.01346709 0.00106288 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.27639668 0.00000000 0.00000000
26 0.25650597 3.25001346 0.00000000 0.00000000 0.00000000
27 1.45345021 -0.11471296 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.04490207 0.00000167 0.00000000
29 0.11471296 1.45345021 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000192
31 0.11469743 1.45325353 0.00000000 0.00000000 0.00000000
32 3.25001346 -0.25650597 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.04490207 -0.00000167 -0.00000000
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36 0.00000000 0.00000000 -0.33021241 54.38823802 -54.01468701
37 0.00000000 0.00000000 0.08846882 -26.41099108 26.11625348
38 0.00000000 0.00000000 0.14850530 -31.97013767 31.98361220
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43 -0.20432887 1.83936288 0.00000000 0.00000000 0.00000000
44 -1.83936288 -0.20432887 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 5.25872545 0.22941998 0.00333619
46 0.01623671 -0.14616242 0.00000000 0.00000000 0.00000000
47 0.14616242 0.01623671 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.47428971 -0.02029900 0.02899753
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00057519 -0.00517784 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.03234976 3.53764014 -3.48654660
53 0.00517784 0.00057519 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02235673 3.52902006 -3.49143221
55 0.00000000 0.00000000 -0.03368894 3.26212775 -3.29640232
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00047507 0.00427654 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.03368894 3.26212775 -3.29640232
59 -0.00427654 -0.00047507 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.01342935 3.27107237 -3.29423516
61 0.11330302 -1.01995069 0.00000000 0.00000000 0.00000000
62 0.45613581 0.05067065 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.27998812 -0.04572607 -0.00064165
64 0.05067065 -0.45613581 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.05078382 -0.45715456 0.00000000 0.00000000 0.00000000
67 1.01995069 0.11330302 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.27998812 -0.04572607 -0.00064165
69 0.45715456 0.05078382 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.87331291 -0.10787114 -0.00636806
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.01044168 -0.06862600 0.07190957 -0.02697940 -0.12875091
2 -0.00495071 0.00429804 0.24197282 -0.03444896 -0.03308926
3 -0.00762775 -0.09399228 -2.60931545 0.24075059 0.34360383
4 -0.00254172 0.02353355 2.04611419 -0.31231951 -0.07871638
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00010781 0.00780116 -0.03256844 0.08683152 0.60469606
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00038811 -0.02510466 0.11716488 -0.30752916 -2.18792405
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00017331 0.02578827 -0.05927568 0.20952033 1.18763803
14 0.00071942 0.00100177 0.02385146 -0.00166648 -0.00296477
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00071942 0.00100177 0.02385146 -0.00166648 -0.00296477
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00071491 0.00162386 0.02398106 0.00052072 -0.00756879
20 0.00092745 0.01164223 0.27574259 -0.01762846 -0.05549125
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23 0.00092745 0.01164223 0.27574259 -0.01762846 -0.05549125
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25 0.00094963 0.01016085 0.27486961 -0.02481886 -0.03565753
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00007034 0.00490284 -0.02135165 0.05625372 0.39361572
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00007034 0.00490284 -0.02135165 0.05625372 0.39361572
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 7 8 9 10
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8 -0.65000657 -2.51800297 0.08732409 -0.43270659 0.00000000
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27 -0.45405290 0.11721089 -0.07761621 -0.01566365 0.00000000
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46 0.07744526 0.30000835 0.30046171 -1.48884190 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00233209
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53 -0.00091236 0.00023552 -0.00018756 -0.00003785 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00801946
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57 -0.00099470 -0.00385328 0.00016265 -0.00080598 0.00000000
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59 0.00385328 -0.00099470 0.00080598 0.00016265 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04683225
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69 -0.11093128 0.02863621 0.49610218 0.10011789 0.00000000
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11 12 13 14 15
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56 57 58 59 60
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33 0.00000005 -0.00000234 0.00000000 0.00000000 -0.03613511
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50 1.22311468 0.02668864 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -1.14580591 -0.42815824 0.00000000
52 0.02311304 -1.05924838 0.00000000 0.00000000 0.60274114
53 0.00000000 0.00000000 0.42815824 -1.14580591 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.20322616
55 0.01120985 -0.51373647 0.00000000 0.00000000 -0.28745509
56 -0.59321177 -0.01294402 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.55574177 0.20766643 0.00000000
58 -0.01120985 0.51373647 0.00000000 0.00000000 -0.28745509
59 0.00000000 0.00000000 -0.20766643 0.55574177 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59273814
61 0.00000000 0.00000000 -0.00042217 -0.00015775 0.00000000
62 0.00000000 0.00000000 0.00007055 -0.00018880 0.00000000
63 0.00000016 -0.00000748 0.00000000 0.00000000 -0.02132977
64 0.00000000 0.00000000 -0.00018880 -0.00007055 0.00000000
65 -0.00000864 -0.00000019 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00019135 -0.00007150 0.00000000
67 0.00000000 0.00000000 0.00015775 -0.00042217 0.00000000
68 -0.00000016 0.00000748 0.00000000 0.00000000 -0.02132977
69 0.00000000 0.00000000 0.00007150 -0.00019135 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.05000580
61 62 63 64 65
1 -13.97876914 0.00000000 0.00000000 -4.69758330 -2.02351845
2 3.18391719 0.00000000 0.00000000 0.98539393 0.41150084
3 9.22652448 0.00000000 -0.00000000 3.20626364 1.37659102
4 3.70187955 0.00000000 0.00000000 1.19709268 0.50200204
5 0.00000000 0.00766637 -1.34563003 -0.00000000 0.00000000
6 0.00000000 -1.34563003 -0.00766637 0.00000000 0.00000000
7 0.16938178 0.00000000 0.00000000 -0.92787200 0.69631514
8 0.00000000 -0.05070204 8.89941090 0.00000000 0.00000000
9 0.00000000 8.89941090 0.05070204 0.00000000 0.00000000
10 -1.23199570 -0.00000000 -0.00000000 6.17031163 -4.56818525
11 0.00000000 0.00374518 -0.65736809 0.00000000 0.00000000
12 0.00000000 -0.65736809 -0.00374518 0.00000000 0.00000000
13 0.07986618 0.00000000 0.00000000 -0.45810868 0.32372792
14 0.54264656 0.00000000 0.00000000 0.21299303 0.09666570
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000507 -0.00088997 0.00000000 0.00000000
17 0.54264656 0.00000000 0.00000000 0.21299303 0.09666570
18 0.00000000 -0.00088997 -0.00000507 0.00000000 0.00000000
19 0.55443562 0.00000000 0.00000000 0.19755601 0.09707773
20 -0.90758675 0.00000000 0.00000000 -0.33206411 -0.13937428
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.00000416 0.00072959 0.00000000 0.00000000
23 -0.90758675 0.00000000 0.00000000 -0.33206411 -0.13937428
24 0.00000000 0.00072959 0.00000416 0.00000000 0.00000000
25 -0.91649593 0.00000000 0.00000000 -0.32124220 -0.14263335
26 0.00000000 0.02843535 -4.99107877 -0.00000000 0.00000000
27 0.00000000 -2.23207828 -0.01271668 0.00000000 0.00000000
28 0.31627935 0.00000000 0.00000000 -1.55089494 1.14476549
29 0.00000000 0.01271668 -2.23207828 -0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.01271568 -2.23190298 -0.00000000 0.00000000
32 0.00000000 -4.99107877 -0.02843535 -0.00000000 0.00000000
33 0.31627935 0.00000000 0.00000000 -1.55089494 1.14476549
34 0.00000000 -2.23190298 -0.01271568 0.00000000 0.00000000
35 0.70422941 0.00000000 0.00000000 -3.46282089 2.56163125
36 -4.75074182 -0.00000000 -0.00000000 7.56482232 11.89107748
37 1.15283255 0.00000000 0.00000000 -1.69682648 -2.64750104
38 3.05244148 0.00000000 0.00000000 -5.01622649 -7.88633725
39 1.30056712 0.00000000 0.00000000 -1.95995616 -3.14386867
40 0.00000000 0.00134392 -0.23588931 0.00000000 0.00000000
41 0.00000000 -0.23588931 -0.00134392 0.00000000 0.00000000
42 -0.11665077 0.00000000 0.00000000 0.46331664 -0.34354449
43 0.00000000 -0.00942518 1.65434261 0.00000000 0.00000000
44 0.00000000 1.65434261 0.00942518 0.00000000 0.00000000
45 0.91677804 0.00000000 0.00000000 -3.35148640 2.42475133
46 0.00000000 0.00064010 -0.11235240 0.00000000 0.00000000
47 0.00000000 -0.11235240 -0.00064010 0.00000000 0.00000000
48 -0.06617712 0.00000000 0.00000000 0.19890168 -0.16021591
49 0.15703021 0.00000000 0.00000000 -0.29328717 -0.49122176
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.00003092 0.00542641 0.00000000 0.00000000
52 0.15703021 0.00000000 0.00000000 -0.29328717 -0.49122176
53 0.00000000 0.00542641 0.00003092 0.00000000 0.00000000
54 0.17568180 0.00000000 0.00000000 -0.32544686 -0.46887373
55 -0.28583152 0.00000000 0.00000000 0.48168346 0.78840839
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00002505 -0.00439707 0.00000000 0.00000000
58 -0.28583152 0.00000000 0.00000000 0.48168346 0.78840839
59 0.00000000 -0.00439707 -0.00002505 0.00000000 0.00000000
60 -0.29769612 0.00000000 0.00000000 0.50978805 0.77058096
61 0.00000000 0.00535173 -0.93935476 0.00000000 0.00000000
62 0.00000000 -0.42009222 -0.00239336 0.00000000 0.00000000
63 -0.23883472 0.00000000 0.00000000 0.85990727 -0.61855720
64 0.00000000 0.00239336 -0.42009222 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00238748 -0.41905960 0.00000000 0.00000000
67 0.00000000 -0.93935476 -0.00535173 0.00000000 0.00000000
68 -0.23883472 0.00000000 0.00000000 0.85990727 -0.61855720
69 0.00000000 -0.41905960 -0.00238748 0.00000000 0.00000000
70 -0.52779827 0.00000000 -0.00000000 1.91717357 -1.37779065
66 67 68 69 70
1 0.00000000 0.00000000 -0.33021241 54.38823801 54.01468701
2 0.00000000 0.00000000 0.08846882 -26.41099107 -26.11625348
3 0.00000000 0.00000000 0.14850530 -31.97013767 -31.98361220
4 0.00000000 0.00000000 0.16740810 -15.34841690 -15.08565429
5 -0.03220675 -0.29119774 0.00000000 0.00000000 0.00000000
6 -0.29119774 0.03220675 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.88248878 0.06233958 -0.00199640
8 0.20344611 1.83946073 0.00000000 0.00000000 0.00000000
9 1.83946073 -0.20344611 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -5.25872545 -0.22941998 0.00333619
11 -0.01616656 -0.14617019 0.00000000 0.00000000 0.00000000
12 -0.14617019 0.01616656 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.47428971 0.02029900 0.02899753
14 0.00000000 0.00000000 0.03234976 3.53764014 3.48654660
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00057270 0.00517811 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.03234976 3.53764014 3.48654660
18 0.00517811 -0.00057270 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.02235673 3.52902006 3.49143221
20 0.00000000 0.00000000 -0.03368894 3.26212774 3.29640232
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00047301 -0.00427676 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.03368894 3.26212774 3.29640232
24 -0.00427676 0.00047301 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.01342935 3.27107237 3.29423516
26 -0.11281352 -1.02000495 0.00000000 0.00000000 0.00000000
27 -0.45616008 0.05045174 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.27998812 0.04572607 -0.00064165
29 -0.05045174 -0.45616008 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.05056442 -0.45717887 0.00000000 0.00000000 0.00000000
32 -1.02000495 0.11281352 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.27998812 0.04572607 -0.00064165
34 -0.45717887 0.05056442 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 2.87331291 0.10787114 -0.00636806
36 0.00000000 -0.00000000 -0.19836344 53.07082570 -55.31306690
37 0.00000000 0.00000000 0.01649023 -25.77340565 26.74606687
38 0.00000000 0.00000000 0.21841475 -31.18935319 32.74606294
39 0.00000000 0.00000000 -0.02466464 -14.98058845 15.45222738
40 0.14713626 1.33033446 0.00000000 0.00000000 0.00000000
41 1.33033446 -0.14713626 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.32402268 -0.06240612 -0.00049780
43 -0.97653589 -8.82936221 0.00000000 0.00000000 0.00000000
44 -8.82936221 0.97653589 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -8.31359510 0.22959021 -0.00217587
46 0.07246979 0.65523654 0.00000000 0.00000000 0.00000000
47 0.65523654 -0.07246979 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.68465291 -0.01961383 0.02947596
49 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00013231 0.00119632 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174
53 0.00119632 -0.00013231 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03896140 3.44367073 -3.57545522
55 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00010804 -0.00097689 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987
59 -0.00097689 0.00010804 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.04584806 3.19038059 -3.37196720
61 0.54751748 4.95038662 0.00000000 0.00000000 0.00000000
62 2.21388020 -0.24485726 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563
64 0.24485726 2.21388020 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.24488251 2.21410844 0.00000000 0.00000000 0.00000000
67 4.95038662 -0.54751748 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563
69 2.21410844 -0.24488251 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.60014288 -0.10806823 -0.00377461
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49992344
2 0.04737867
3 0.25176059
4 0.35634325
5 0.43755520
6 0.47559108
7 0.47559108
8 0.54735072
9 0.54735072
10 0.64421685
11 1.12226383
12 1.22367784
13 1.78462569
14 1.82068065
15 1.82068065
16 1.89929005
17 1.89929005
18 1.96827199
19 2.06809403
20 2.06809403
21 2.06874641
22 2.06874641
23 2.09239804
24 2.11284626
25 2.11284626
26 2.11331472
27 2.11331472
28 2.16948859
29 3.04649785
30 3.14590876
31 4.41451930
32 4.42537248
33 4.42537248
34 4.48573998
35 4.48573998
36 4.59925435
37 6.05491868
38 6.05491868
39 6.05491972
40 6.05491972
41 6.05493386
42 6.05493386
43 6.05562257
44 6.08659982
45 6.08659982
46 6.08660139
47 6.08660139
48 6.08660932
49 6.08660932
50 6.08727750
51 8.12072422
52 8.12072422
53 8.12078404
54 8.12078404
55 8.12540734
56 8.16483772
57 8.16483772
58 8.16491977
59 8.16491977
60 8.17231894
61 9.63218279
62 9.69869306
63 9.69869306
64 9.69925154
65 9.71465549
66 9.74517838
67 9.74517838
68 9.79196054
69 22.19764411
70 22.69336098
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49992344
2 0.04737867
3 0.25176059
4 0.35634325
5 0.43755520
6 0.47559108
7 0.47559108
8 0.54735072
9 0.54735072
10 0.64421685
11 1.12226383
12 1.22367784
13 1.78462569
14 1.82068065
15 1.82068065
16 1.89929005
17 1.89929005
18 1.96827199
19 2.06809403
20 2.06809403
21 2.06874641
22 2.06874641
23 2.09239804
24 2.11284626
25 2.11284626
26 2.11331472
27 2.11331472
28 2.16948859
29 3.04649785
30 3.14590876
31 4.41451930
32 4.42537248
33 4.42537248
34 4.48573998
35 4.48573998
36 4.59925435
37 6.05491868
38 6.05491868
39 6.05491972
40 6.05491972
41 6.05493386
42 6.05493386
43 6.05562257
44 6.08659982
45 6.08659982
46 6.08660139
47 6.08660139
48 6.08660932
49 6.08660932
50 6.08727750
51 8.12072422
52 8.12072422
53 8.12078404
54 8.12078404
55 8.12540734
56 8.16483772
57 8.16483772
58 8.16491977
59 8.16491977
60 8.17231894
61 9.63218279
62 9.69869306
63 9.69869306
64 9.69925154
65 9.71465549
66 9.74517838
67 9.74517838
68 9.79196054
69 22.19764411
70 22.69336098
Total CPU time for UHF = 1.574 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.875 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 | 0.549794 | 14.960667 |
| 2 | 0.550490 | 14.979591 |
| 3 | 0.796292 | 21.668196 |
| 4 | 0.796609 | 21.676836 |
| 5 | 0.859194 | 23.379862 |
| 6 | 0.859759 | 23.395242 |
| 7 | 0.965298 | 26.267098 |
| 8 | 0.978716 | 26.632225 |
| 9 | 1.024980 | 27.891119 |
| 10 | 1.024980 | 27.891119 |
| 11 | 1.033013 | 28.109713 |
| 12 | 1.033013 | 28.109713 |
| 13 | 1.057401 | 28.773358 |
| 14 | 1.057401 | 28.773358 |
| 15 | 1.057582 | 28.778265 |
| 16 | 1.057582 | 28.778265 |
| 17 | 1.172042 | 31.892881 |
| 18 | 1.172419 | 31.903159 |
| 19 | 1.689663 | 45.978074 |
| 20 | 1.691565 | 46.029834 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.603610 -13.603610| 0.028200 0.028200| 0.963504 0.963504| -13.576438 -13.576438|
| 2| 1.289239 1.289239| -0.767959 -0.767959| 0.981758 0.981758| 0.535290 0.535290|
| 3| 6.850755 6.850755| -0.177569 -0.177569| 0.993411 0.993411| 6.674355 6.674355|
| 4| 9.696594 9.696594| -0.985567 -0.985567| 0.968567 0.968567| 8.742005 8.742005|
| 5| 11.906483 11.906483| -0.368744 -0.368744| 0.986549 0.986549| 11.542699 11.542699|
| 6| 12.941493 12.941493| -0.303266 -0.303266| 0.989866 0.989866| 12.641300 12.641300|
| 7| 12.941493 12.941493| -0.303266 -0.303266| 0.989866 0.989866| 12.641300 12.641300|
| 8| 14.894172 14.894172| -0.575480 -0.575480| 0.978206 0.978206| 14.331234 14.331234|
| 9| 14.894172 14.894172| -0.575480 -0.575480| 0.978206 0.978206| 14.331234 14.331234|
| 10| 17.530033 17.530033| -0.593099 -0.593099| 0.961083 0.961083| 16.960016 16.960016|
| 11| 30.538354 30.538354| -0.509856 -0.509856| 0.727364 0.727364| 30.167503 30.167503|
| 12| 33.297970 33.297970| -0.349489 -0.349489| 0.421256 0.421256| 33.150746 33.150746|
| 13| 48.562139 48.562139| -0.794518 -0.794518| 0.754404 0.754404| 47.962751 47.962751|
| 14| 49.543244 49.543244| -0.851112 -0.851112| 0.945118 0.945118| 48.738843 48.738843|
| 15| 49.543244 49.543244| -0.851112 -0.851112| 0.945118 0.945118| 48.738843 48.738843|
| 16| 51.682315 51.682315| -1.060340 -1.060340| 0.931074 0.931074| 50.695060 50.695060|
| 17| 51.682315 51.682315| -1.060340 -1.060340| 0.931074 0.931074| 50.695060 50.695060|
| 18| 53.559409 53.559409| -0.920894 -0.920894| 0.844144 0.844144| 52.782041 52.782041|
| 19| 56.275705 56.275705| -0.571436 -0.571436| 0.954700 0.954700| 55.730155 55.730155|
| 20| 56.275705 56.275705| -0.571436 -0.571436| 0.954700 0.954700| 55.730155 55.730155|
| 21| 56.293457 56.293457| -0.539693 -0.539693| 0.946999 0.946999| 55.782368 55.782368|
| 22| 56.293457 56.293457| -0.539693 -0.539693| 0.946999 0.946999| 55.782368 55.782368|
| 23| 56.937051 56.937051| -0.694221 -0.694221| 0.854247 0.854247| 56.344015 56.344015|
| 24| 57.493475 57.493475| -0.671461 -0.671461| 0.949969 0.949969| 56.855608 56.855608|
| 25| 57.493475 57.493475| -0.671461 -0.671461| 0.949969 0.949969| 56.855608 56.855608|
| 26| 57.506223 57.506223| -0.641572 -0.641572| 0.940508 0.940508| 56.902819 56.902819|
| 27| 57.506223 57.506223| -0.641572 -0.641572| 0.940508 0.940508| 56.902819 56.902819|
| 28| 59.034791 59.034791| -1.071601 -1.071601| 0.593705 0.593705| 58.398576 58.398576|
| 29| 82.899429 82.899429| 0.502119 0.502119| 0.600776 0.600776| 83.201090 83.201090|
| 30| 85.604538 85.604538| 1.171971 1.171971| 0.104725 0.104725| 85.727272 85.727272|
| 31| 120.125189 120.125189| -0.511154 -0.511154| 0.825187 0.825187| 119.703391 119.703391|
| 32| 120.420519 120.420519| -0.727828 -0.727828| 0.735314 0.735314| 119.885336 119.885336|
| 33| 120.420519 120.420519| -0.727828 -0.727828| 0.735314 0.735314| 119.885336 119.885336|
| 34| 122.063202 122.063202| -0.779309 -0.779309| 0.871478 0.871478| 121.384051 121.384051|
| 35| 122.063202 122.063202| -0.779309 -0.779309| 0.871478 0.871478| 121.384051 121.384051|
| 36| 125.152086 125.152086| -0.812806 -0.812806| 0.883581 0.883581| 124.433905 124.433905|
| 37| 164.762730 164.762730| -0.781245 -0.781245| 0.958920 0.958920| 164.013578 164.013578|
| 38| 164.762730 164.762730| -0.781245 -0.781245| 0.958920 0.958920| 164.013578 164.013578|
| 39| 164.762758 164.762758| -0.779461 -0.779461| 0.958866 0.958866| 164.015360 164.015360|
| 40| 164.762758 164.762758| -0.779461 -0.779461| 0.958866 0.958866| 164.015360 164.015360|
| 41| 164.763143 164.763143| -0.777080 -0.777080| 0.958698 0.958698| 164.018157 164.018157|
| 42| 164.763143 164.763143| -0.777080 -0.777080| 0.958698 0.958698| 164.018157 164.018157|
| 43| 164.781883 164.781883| -0.776320 -0.776320| 0.958069 0.958069| 164.038116 164.038116|
| 44| 165.624817 165.624817| -0.817785 -0.817785| 0.956751 0.956751| 164.842401 164.842401|
| 45| 165.624817 165.624817| -0.817785 -0.817785| 0.956751 0.956751| 164.842401 164.842401|
| 46| 165.624860 165.624860| -0.819588 -0.819588| 0.956810 0.956810| 164.840670 164.840670|
| 47| 165.624860 165.624860| -0.819588 -0.819588| 0.956810 0.956810| 164.840670 164.840670|
| 48| 165.625076 165.625076| -0.815523 -0.815523| 0.956466 0.956466| 164.845056 164.845056|
| 49| 165.625076 165.625076| -0.815523 -0.815523| 0.956466 0.956466| 164.845056 164.845056|
| 50| 165.643258 165.643258| -0.816480 -0.816480| 0.952134 0.952134| 164.865859 164.865859|
| 51| 220.976162 220.976162| -2.247058 -2.247058| 0.865722 0.865722| 219.030835 219.030835|
| 52| 220.976162 220.976162| -2.247058 -2.247058| 0.865722 0.865722| 219.030835 219.030835|
| 53| 220.977789 220.977789| -2.221809 -2.221809| 0.862432 0.862432| 219.061631 219.061631|
| 54| 220.977789 220.977789| -2.221809 -2.221809| 0.862432 0.862432| 219.061631 219.061631|
| 55| 221.103596 221.103596| -2.223759 -2.223759| 0.858952 0.858952| 219.193493 219.193493|
| 56| 222.176551 222.176551| -2.342011 -2.342011| 0.858899 0.858899| 220.165001 220.165001|
| 57| 222.176551 222.176551| -2.342011 -2.342011| 0.858899 0.858899| 220.165001 220.165001|
| 58| 222.178784 222.178784| -2.317630 -2.317630| 0.857363 0.857363| 220.191733 220.191733|
| 59| 222.178784 222.178784| -2.317630 -2.317630| 0.857363 0.857363| 220.191733 220.191733|
| 60| 222.380125 222.380125| -2.327619 -2.327619| 0.828649 0.828649| 220.451346 220.451346|
| 61| 262.105044 262.105044| -2.738554 -2.738554| 0.877449 0.877449| 259.702103 259.702103|
| 62| 263.914881 263.914881| -1.719768 -1.719768| 0.928045 0.928045| 262.318859 262.318859|
| 63| 263.914881 263.914881| -1.719768 -1.719768| 0.928045 0.928045| 262.318859 262.318859|
| 64| 263.930078 263.930078| -2.179773 -2.179773| 0.849710 0.849710| 262.077903 262.077903|
| 65| 264.349241 264.349241| -2.738298 -2.738298| 0.500787 0.500787| 262.977935 262.977935|
| 66| 265.179811 265.179811| -1.796312 -1.796312| 0.923925 0.923925| 263.520153 263.520153|
| 67| 265.179811 265.179811| -1.796312 -1.796312| 0.923925 0.923925| 263.520153 263.520153|
| 68| 266.452818 266.452818| -1.888523 -1.888523| 0.850139 0.850139| 264.847311 264.847311|
| 69| 604.028663 604.028663| -0.823221 -0.823221| 0.973597 0.973597| 603.227176 603.227176|
| 70| 617.517806 617.517806| -1.815025 -1.815025| 0.761060 0.761060| 616.136463 616.136463|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.576438 eV
UG0W0 LUMO energy: 0.535290 eV
UG0W0 HOMO-LUMO gap : 14.111728 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028372 au
RPA@UG0W0 correlation energy: -0.028391 au
GM@UG0W0 total energy : -1.054253 au
GM@UG0W0 correlation energy: -0.054272 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.347119 | 9.445587 |
| 2 | 0.347736 | 9.462369 |
| 3 | 0.484475 | 13.183223 |
| 4 | 0.486666 | 13.242847 |
| 5 | 0.577933 | 15.726354 |
| 6 | 0.591649 | 16.099586 |
| 7 | 0.603440 | 16.420439 |
| 8 | 0.603440 | 16.420439 |
| 9 | 0.612203 | 16.658885 |
| 10 | 0.612203 | 16.658885 |
| 11 | 0.687789 | 18.715685 |
| 12 | 0.690059 | 18.777449 |
| 13 | 0.860529 | 23.416174 |
| 14 | 0.860529 | 23.416174 |
| 15 | 0.860820 | 23.424106 |
| 16 | 0.860820 | 23.424106 |
| 17 | 0.900190 | 24.495426 |
| 18 | 0.902669 | 24.562883 |
| 19 | 1.242663 | 33.814576 |
| 20 | 1.243030 | 33.824579 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.533313 0.284422 0.065936
3 -0.000000 -0.000000 0.325339 0.105845 0.034186
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -1.144954 1.310920 0.505082
6 0.000000 0.000000 -0.000000 0.000000 0.000000
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
8 0.000000 0.000000 -0.000000 0.000000 0.000000
9 0.154299 -1.327360 0.000000 1.785693 0.728804
10 -1.327360 -0.154299 0.000000 1.785693 0.728804
11 0.000000 0.000000 -0.341443 0.116583 0.053456
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.006054 0.004161 0.000000 0.000054 0.000031
14 -0.004161 0.006054 0.000000 0.000054 0.000031
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 -0.207856 0.043204 0.025999
19 -0.000000 -0.000000 0.000748 0.000001 0.000000
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.445587 eV f = 0.0000 <S**2> = 0.2367
-------------------------------------------------------------
1A -> 2A = 0.698678
1B -> 2B = 0.698678
-------------------------------------------------------------
Excitation n. 2: 9.462369 eV f = 0.0659 <S**2> = 0.2539
-------------------------------------------------------------
1A -> 2A = 0.699010
1B -> 2B = -0.699010
-------------------------------------------------------------
Excitation n. 3: 13.183223 eV f = 0.0342 <S**2> = 0.9793
-------------------------------------------------------------
1A -> 3A = -0.697739
1B -> 3B = -0.697739
-------------------------------------------------------------
Excitation n. 4: 13.242847 eV f = 0.0000 <S**2> = 0.9823
-------------------------------------------------------------
1A -> 3A = 0.697983
1B -> 3B = -0.697983
-------------------------------------------------------------
Excitation n. 5: 15.726354 eV f = 0.5051 <S**2> = 0.9132
-------------------------------------------------------------
1A -> 4A = -0.431859
1A -> 5A = 0.514961
1A -> 10A = -0.188618
1B -> 4B = -0.431859
1B -> 5B = -0.514961
1B -> 10B = 0.188618
-------------------------------------------------------------
Excitation n. 6: 16.099586 eV f = 0.0000 <S**2> = 0.8696
-------------------------------------------------------------
1A -> 4A = 0.461091
1A -> 5A = -0.495455
1A -> 10A = 0.186491
1B -> 4B = -0.461091
1B -> 5B = -0.495455
1B -> 10B = 0.186491
-------------------------------------------------------------
Excitation n. 7: 16.420439 eV f = 0.0000 <S**2> = 1.0059
-------------------------------------------------------------
1A -> 6A = -0.518504
1A -> 7A = -0.468828
1B -> 6B = 0.642263
1B -> 7B = 0.275943
-------------------------------------------------------------
Excitation n. 8: 16.420439 eV f = 0.0000 <S**2> = 1.0059
-------------------------------------------------------------
1A -> 6A = -0.468828
1A -> 7A = 0.518504
1B -> 6B = 0.275943
1B -> 7B = -0.642263
-------------------------------------------------------------
Excitation n. 9: 16.658885 eV f = 0.7288 <S**2> = 0.9957
-------------------------------------------------------------
1A -> 6A = 0.684581
1A -> 7A = 0.133384
1A -> 8A = -0.106823
1B -> 6B = 0.690928
1B -> 8B = 0.107895
-------------------------------------------------------------
Excitation n. 10: 16.658885 eV f = 0.7288 <S**2> = 0.9957
-------------------------------------------------------------
1A -> 6A = 0.133384
1A -> 7A = -0.684581
1A -> 9A = 0.106823
1B -> 7B = -0.690928
1B -> 9B = -0.107895
-------------------------------------------------------------
Excitation n. 11: 18.715685 eV f = 0.0535 <S**2> = 0.9078
-------------------------------------------------------------
1A -> 4A = 0.556430
1A -> 5A = 0.424762
1B -> 4B = 0.556430
1B -> 5B = -0.424762
-------------------------------------------------------------
Excitation n. 12: 18.777449 eV f = 0.0000 <S**2> = 0.9013
-------------------------------------------------------------
1A -> 4A = -0.532537
1A -> 5A = -0.452873
1B -> 4B = 0.532537
1B -> 5B = -0.452873
-------------------------------------------------------------
Excitation n. 13: 23.416174 eV f = 0.0000 <S**2> = 1.0042
-------------------------------------------------------------
1A -> 8A = -0.515204
1A -> 9A = 0.470708
1B -> 7B = 0.106836
1B -> 8B = 0.501254
1B -> 9B = -0.485537
-------------------------------------------------------------
Excitation n. 14: 23.416174 eV f = 0.0000 <S**2> = 1.0042
-------------------------------------------------------------
1A -> 8A = -0.470708
1A -> 9A = -0.515204
1B -> 6B = -0.106836
1B -> 8B = 0.485537
1B -> 9B = 0.501254
-------------------------------------------------------------
Excitation n. 15: 23.424106 eV f = 0.0000 <S**2> = 0.9941
-------------------------------------------------------------
1A -> 8A = 0.442115
1A -> 9A = -0.542005
1B -> 7B = 0.101322
1B -> 8B = 0.426116
1B -> 9B = -0.554672
-------------------------------------------------------------
Excitation n. 16: 23.424106 eV f = 0.0000 <S**2> = 0.9941
-------------------------------------------------------------
1A -> 8A = -0.542005
1A -> 9A = -0.442115
1B -> 6B = 0.101322
1B -> 8B = -0.554672
1B -> 9B = -0.426116
-------------------------------------------------------------
Excitation n. 17: 24.495426 eV f = 0.0000 <S**2> = 1.0291
-------------------------------------------------------------
1A -> 5A = -0.199655
1A -> 10A = -0.674425
1B -> 5B = -0.199655
1B -> 10B = -0.674425
-------------------------------------------------------------
Excitation n. 18: 24.562883 eV f = 0.0260 <S**2> = 0.9591
-------------------------------------------------------------
1A -> 5A = -0.197475
1A -> 10A = -0.675201
1B -> 5B = 0.197475
1B -> 10B = 0.675201
-------------------------------------------------------------
Excitation n. 19: 33.814576 eV f = 0.0000 <S**2> = 1.0071
-------------------------------------------------------------
1A -> 11A = -0.700100
1B -> 11B = -0.700100
-------------------------------------------------------------
Excitation n. 20: 33.824579 eV f = 0.0000 <S**2> = 0.9937
-------------------------------------------------------------
1A -> 11A = -0.699496
1B -> 11B = 0.699496
Thomas-Reiche-Kuhn sum rule = 2.142330
-------------------------------------------------------------------------------
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 = -0.9999812730
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.523 seconds
Total CPU time for QuAcK = 18.935 seconds
Reference in New Issue Copy Permalink