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sfBSE/output/H2/CIS/h2_cis_quack_49.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.441530 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 5.4802057638
------------------
Nuclear repulsion energy = 0.1824749002
------------------
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 = 1.016 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8235585842 | -0.4088940245 | 1.000000 |
| 2 | -0.8753238602 | -0.4084637840 | 0.069807 |
| 3 | -0.9431577820 | -0.4909721257 | 0.075777 |
| 4 | -0.9871802315 | -0.5670583591 | 0.040331 |
| 5 | -0.9979491980 | -0.6012068957 | 0.015611 |
| 6 | -0.9997628915 | -0.6147770858 | 0.005841 |
| 7 | -1.0000461398 | -0.6202870865 | 0.002347 |
| 8 | -1.0000903894 | -0.6225548868 | 0.000986 |
| 9 | -1.0000973967 | -0.6234899717 | 0.000410 |
| 10 | -1.0000985202 | -0.6238746841 | 0.000169 |
| 11 | -1.0000987019 | -0.6240325009 | 0.000070 |
| 12 | -1.0000987315 | -0.6240970707 | 0.000029 |
| 13 | -1.0000987363 | -0.6241234326 | 0.000012 |
| 14 | -1.0000987371 | -0.6241341774 | 0.000005 |
| 15 | -1.0000987373 | -0.6241385511 | 0.000002 |
| 16 | -1.0000987373 | -0.6241403297 | 0.000001 |
| 17 | -1.0000987373 | -0.6241410524 | 0.000000 |
| 18 | -1.0000987373 | -0.6241413459 | 0.000000 |
| 19 | -1.0000987373 | -0.6241414650 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3653621967 au
One-electron a energy: -0.6826810983 au
One-electron b energy: -0.6826810983 au
Kinetic energy: 0.9980421126 au
Kinetic a energy: 0.4990210563 au
Kinetic b energy: 0.4990210563 au
Potential energy: -2.3634043093 au
Potential a energy: -1.1817021546 au
Potential b energy: -1.1817021546 au
-------------------------------------------------
Two-electron energy: 0.1827885592 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1827885592 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8069300242 au
Hartree aa energy: 0.3120707325 au
Hartree ab energy: 0.1827885592 au
Hartree bb energy: 0.3120707325 au
Exchange energy: -0.6241414650 au
Exchange a energy: -0.3120707325 au
Exchange b energy: -0.3120707325 au
-------------------------------------------------
Electronic energy: -1.1825736375 au
Nuclear repulsion: 0.1824749002 au
UHF energy: -1.0000987373 au
-------------------------------------------------
UHF HOMO a energy: -13.602769 eV
UHF LUMO a energy: 1.322978 eV
UHF HOMOa-LUMOa gap: 14.925747 eV
-------------------------------------------------
UHF HOMO b energy: -13.602769 eV
UHF LUMO b energy: 1.322978 eV
UHF HOMOb-LUMOb gap : 14.925747 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.229811
<S**2> (exact) : 0.000000
<S**2> : 0.993014
-------------------------------------------------
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 -1.00980413 -0.08904838 -0.08938439 -0.01234111 -0.13841447
2 0.00498821 0.00578501 -0.25034563 0.00501116 -0.04921876
3 0.00726229 -0.08901462 2.67177261 -0.05771854 0.27818361
4 0.00241173 -0.00639595 -2.09581797 0.27415429 -0.02856764
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00031514 0.00489510 0.05118502 0.01010500 0.54120641
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00114101 -0.01307245 -0.18406674 -0.04616060 -1.95741187
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00051888 0.01847974 0.09881880 0.00009722 1.12488963
14 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00069918 0.00177676 -0.02465856 -0.00406164 -0.00619614
20 -0.00084151 0.01187672 -0.28337876 -0.01055587 -0.04946615
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00084151 0.01187672 -0.28337876 -0.01055587 -0.04946615
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00091769 0.00820027 -0.28084986 0.01245444 -0.02276622
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00020450 0.00308234 0.03333329 0.00598074 0.35057691
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 -0.00020450 0.00308234 0.03333329 0.00598074 0.35057691
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00046688 0.00641001 0.07467505 0.01630930 0.78669939
36 -0.01536378 0.73018084 0.06466039 0.02436720 -0.17031598
37 0.00156057 0.02015504 -0.00292900 -0.37323195 -0.07151305
38 0.00611043 -0.77475339 -0.03694622 3.08801473 0.51225550
39 0.00125798 0.87679305 0.28910733 -1.92941941 -0.26605240
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00006332 0.00315798 -0.02848985 -0.04675832 -0.45223716
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00037084 -0.01143840 0.11025160 0.16979163 1.65080021
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00091761 0.00499890 -0.04817916 -0.08423376 -0.87274138
49 -0.00012694 0.00878523 0.00137340 -0.02606498 -0.00193094
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00012694 0.00878523 0.00137340 -0.02606498 -0.00193094
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00003862 0.00884319 -0.00353022 -0.02621815 -0.00895802
55 -0.00007547 0.07841673 -0.01075872 -0.33560017 -0.07499428
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00007547 0.07841673 -0.01075872 -0.33560017 -0.07499428
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00071053 0.07813639 0.00937795 -0.33464111 -0.04196472
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00007829 0.00207068 -0.01798965 -0.03060910 -0.29366525
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 -0.00007829 0.00207068 -0.01798965 -0.03060910 -0.29366525
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00002447 0.00465446 -0.04271290 -0.06842595 -0.65990122
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10926864
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10852327
3 0.00000000 0.00000000 0.00000000 0.00000000 0.75462457
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.60626874
5 -0.13144621 0.69067939 -0.05095556 -0.18824095 0.00000000
6 -0.69067939 -0.13144621 0.18824095 -0.05095556 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41209513
8 0.47459670 -2.49375133 0.18336112 0.67737597 0.00000000
9 2.49375133 0.47459670 -0.67737597 0.18336112 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.47809671
11 -0.26695938 1.40272850 -0.11677977 -0.43140994 0.00000000
12 -1.40272850 -0.26695938 0.43140994 -0.11677977 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.00380865
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00011016 -0.00057885 -0.00053495 -0.00197623 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
18 0.00057885 0.00011016 0.00197623 -0.00053495 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01218549
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00049290 0.00258990 0.00243195 0.00898415 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
24 -0.00258990 -0.00049290 -0.00898415 0.00243195 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04164822
26 -0.19136491 1.00552008 -0.07373866 -0.27240669 0.00000000
27 -0.44968225 -0.08558099 0.12182398 -0.03297693 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.26703670
29 -0.08558099 0.44968225 -0.03297693 -0.12182398 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.08562700 0.44992402 -0.03276386 -0.12103686 0.00000000
32 -1.00552008 -0.19136491 0.27240669 -0.07373866 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.26703670
34 -0.44992402 -0.08562700 0.12103686 -0.03276386 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.59300674
36 0.00000000 0.00000000 0.00000000 0.00000000 0.06481855
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10018753
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.70675873
39 0.00000000 0.00000000 0.00000000 0.00000000 0.60322001
40 -0.04817276 0.25312202 0.19632715 0.72527532 0.00000000
41 -0.25312202 -0.04817276 -0.72527532 0.19632715 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.59424953
43 0.17553796 -0.92235789 -0.71502970 -2.64147564 0.00000000
44 0.92235789 0.17553796 2.64147564 -0.71502970 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.16159797
46 -0.08692614 0.45675028 0.38616269 1.42656917 0.00000000
47 -0.45675028 -0.08692614 -1.42656917 0.38616269 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.29789492
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00033679 0.00176967 -0.00015636 -0.00057763 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
53 -0.00176967 -0.00033679 0.00057763 -0.00015636 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00977734
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00146937 -0.00772075 0.00069324 0.00256096 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
59 0.00772075 0.00146937 -0.00256096 0.00069324 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04284182
61 -0.07051020 0.37049332 0.28626266 1.05751669 0.00000000
62 -0.16568965 -0.03153312 -0.47293584 0.12802055 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38623292
64 -0.03153312 0.16568965 0.12802055 0.47293584 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.03166916 0.16640446 0.12796043 0.47271374 0.00000000
67 -0.37049332 -0.07051020 -1.05751669 0.28626266 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38623292
69 -0.16640446 -0.03166916 -0.47271374 0.12796043 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.86074333
11 12 13 14 15
1 -2.76436910 0.89581901 -0.11078783 0.00000000 0.00000000
2 -1.23670613 0.46090556 -0.11266582 0.00000000 0.00000000
3 6.46505758 -2.19427362 0.36383028 0.00000000 0.00000000
4 -0.68682991 0.38884490 -0.06969801 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.77583868 -1.14447130
6 0.00000000 0.00000000 0.00000000 1.14447130 1.77583868
7 0.02873687 0.05396453 -1.73079089 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -6.74100329 4.34436129
9 0.00000000 0.00000000 0.00000000 -4.34436129 -6.74100329
10 -0.11277934 -0.21030010 6.58472534 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.27682173 -0.82287082
12 0.00000000 0.00000000 0.00000000 0.82287082 1.27682173
13 -0.02153897 0.07075602 -1.22254713 0.00000000 0.00000000
14 -0.05624179 0.02159037 -0.01044009 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00384074 0.00247524
17 -0.05624179 0.02159037 -0.01044009 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00247524 -0.00384074
19 -0.06265831 0.00758823 0.01896146 0.00000000 0.00000000
20 -0.93799707 0.27771019 0.02598265 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.02488917 -0.01604027
23 -0.93799707 0.27771019 0.02598265 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.01604027 0.02488917
25 -0.90486421 0.35036136 -0.16764226 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.62503771 -1.69175295
27 0.00000000 0.00000000 0.00000000 0.75657492 1.17395255
28 0.01891659 0.03291260 -1.14188399 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.17395255 -0.75657492
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.17441881 -0.75687541
32 0.00000000 0.00000000 0.00000000 1.69175295 2.62503771
33 0.01891659 0.03291260 -1.14188399 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.75687541 1.17441881
35 0.04472815 0.08007447 -2.55735296 0.00000000 0.00000000
36 -0.99409360 -2.82961102 -0.18670814 0.00000000 0.00000000
37 -0.37494033 -1.23773107 -0.08851587 0.00000000 0.00000000
38 2.12735093 6.39177384 0.38207757 0.00000000 0.00000000
39 -0.04949804 -0.66156401 0.05498252 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.62051822 -0.39990417
41 0.00000000 0.00000000 0.00000000 0.39990417 0.62051822
42 -0.03973344 -0.00018282 1.04113422 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -2.33768719 1.50656472
44 0.00000000 0.00000000 0.00000000 -1.50656472 -2.33768719
45 0.15601202 -0.00061742 -3.94496496 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.40057617 -0.25815855
47 0.00000000 0.00000000 0.00000000 0.25815855 0.40057617
48 -0.01803932 0.05489156 0.60972155 0.00000000 0.00000000
49 -0.01776938 -0.05994625 -0.02322422 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01018096 -0.00656130
52 -0.01776938 -0.05994625 -0.02322422 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00656130 0.01018096
54 -0.03167200 -0.05770386 0.03465107 0.00000000 0.00000000
55 -0.35088998 -0.94716384 0.06867133 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.06345289 0.04089336
58 -0.35088998 -0.94716384 0.06867133 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.04089336 -0.06345289
60 -0.28212468 -0.95780141 -0.29958923 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.91817285 -0.59173307
62 0.00000000 0.00000000 0.00000000 0.26463107 0.41061938
63 -0.02417160 -0.00166953 0.68529877 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.41061938 -0.26463107
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.41203313 -0.26554219
67 0.00000000 0.00000000 0.00000000 0.59173307 0.91817285
68 -0.02417160 -0.00166953 0.68529877 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.26554219 0.41203313
70 -0.06040805 -0.00201193 1.54077420 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.14433215 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.06205792 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.04479593 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.20075164 0.00000000 0.00000000
5 -0.02414103 0.75994983 0.00000000 0.00000000 0.00000000
6 -0.75994983 -0.02414103 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.14734913 0.00000000 0.00000000
8 0.09194393 -2.89435764 0.00000000 0.00000000 0.00000000
9 2.89435764 0.09194393 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 4.34326593 0.00000000 0.00000000
11 -0.01864569 0.58695871 0.00000000 0.00000000 0.00000000
12 -0.58695871 -0.01864569 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.95050327 0.00000000 0.00000000
14 0.00000000 0.00000000 0.04684590 0.12725075 -0.00007597
15 0.00000000 0.00000000 0.00000000 0.00008772 0.14693651
16 -0.00064848 0.02041399 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.04684590 -0.12725075 0.00007597
18 -0.02041399 -0.00064848 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.07275904 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.25028826 -0.93421474 0.00055772
21 0.00000000 0.00000000 0.00000000 -0.00064400 -1.07873826
22 0.00436880 -0.13752803 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.25028826 0.93421474 -0.00055772
24 0.13752803 0.00436880 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.57585716 0.00000000 0.00000000
26 -0.03560058 1.12069198 0.00000000 0.00000000 0.00000000
27 -0.50118869 -0.01592107 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.76019633 0.00001493 -0.00000001
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53 -0.00335912 -0.00016377 0.00000000 0.00000000 0.00000000
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62 -2.21212637 -0.10784862 0.00000000 0.00000000 0.00000000
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69 -2.21292876 -0.10788774 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -5.15386259 -0.05726353 -0.00075172
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.01536378 0.73018084 -0.06466039 0.02436720 -0.17031598
2 0.00156057 0.02015504 0.00292900 -0.37323195 -0.07151305
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61 0.00000000 0.00000000 -0.02354880 -0.00057751 0.00000000
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63 -0.00000000 -0.00001901 0.00000000 0.00000000 0.07719428
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.18279812
61 62 63 64 65
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2 -1.16089474 0.00000000 0.00000000 -3.10831307 0.23350085
3 -3.07485500 0.00000000 0.00000000 -9.27257145 0.79487209
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5 0.00000000 -0.15334554 0.22367233 0.00000000 0.00000000
6 0.00000000 -0.22367233 -0.15334554 0.00000000 0.00000000
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8 0.00000000 1.08592778 -1.58395218 0.00000000 0.00000000
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12 0.00000000 -0.10412759 -0.07138791 0.00000000 0.00000000
13 0.02596259 0.00000000 0.00000000 -0.03157979 0.05748942
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20 0.27470862 0.00000000 0.00000000 0.92747022 -0.04794546
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26 0.00000000 -0.61874930 0.90251793 0.00000000 0.00000000
27 0.00000000 -0.40361829 -0.27671310 0.00000000 0.00000000
28 0.04071587 0.00000000 0.00000000 -0.07097379 0.48765066
29 0.00000000 -0.27671310 0.40361829 0.00000000 0.00000000
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31 0.00000000 -0.27505947 0.40120629 0.00000000 0.00000000
32 0.00000000 -0.90251793 -0.61874930 0.00000000 0.00000000
33 0.04071587 0.00000000 0.00000000 -0.07097379 0.48765066
34 0.00000000 -0.40120629 -0.27505947 0.00000000 0.00000000
35 0.10986905 0.00000000 0.00000000 -0.16843126 1.06708603
36 14.14511575 0.00000000 0.00000000 -4.45312719 0.63477836
37 -3.20489706 0.00000000 0.00000000 0.92336921 -0.12143023
38 -9.34123304 -0.00000000 0.00000000 3.05858561 -0.50356234
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41 0.00000000 -1.10069006 -0.75461237 0.00000000 0.00000000
42 0.00322517 0.00000000 0.00000000 -0.19353480 -1.42054373
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45 -0.06255496 0.00000000 0.00000000 1.14336821 9.08682783
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47 0.00000000 -0.53717111 -0.36827439 0.00000000 0.00000000
48 -0.00125157 0.00000000 0.00000000 -0.09822889 -0.70678965
49 -0.55532013 0.00000000 0.00000000 0.21632680 -0.02299145
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51 0.00000000 0.00121512 -0.00177239 0.00000000 0.00000000
52 -0.55532013 0.00000000 0.00000000 0.21632680 -0.02299145
53 0.00000000 0.00177239 0.00121512 0.00000000 0.00000000
54 -0.57004515 0.00000000 0.00000000 0.16238983 -0.02683401
55 0.91910584 0.00000000 0.00000000 -0.33252831 0.05302631
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00102268 0.00149169 0.00000000 0.00000000
58 0.91910584 0.00000000 0.00000000 -0.33252831 0.05302631
59 0.00000000 -0.00149169 -0.00102268 0.00000000 0.00000000
60 0.93105818 0.00000000 0.00000000 -0.28918533 0.05631965
61 0.00000000 -2.80056264 4.08494689 0.00000000 0.00000000
62 0.00000000 -1.82684379 -1.25244969 0.00000000 0.00000000
63 0.02000830 0.00000000 0.00000000 -0.27193093 -2.26244363
64 0.00000000 -1.25244969 1.82684379 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -1.25213505 1.82638485 0.00000000 0.00000000
67 0.00000000 -4.08494689 -2.80056264 -0.00000000 0.00000000
68 0.02000830 0.00000000 0.00000000 -0.27193093 -2.26244363
69 0.00000000 -1.82638485 -1.25213505 0.00000000 0.00000000
70 0.03967130 0.00000000 0.00000000 -0.62768588 -5.05695717
66 67 68 69 70
1 0.00000000 0.00000000 0.64075832 52.91314217 55.54232518
2 0.00000000 0.00000000 -0.11039224 -25.71512826 -26.83295198
3 0.00000000 0.00000000 -0.51060783 -31.04962971 -32.93393675
4 0.00000000 0.00000000 -0.08510937 -14.95248575 -15.49912930
5 -1.20895555 -0.56453353 0.00000000 0.00000000 0.00000000
6 -0.56453353 1.20895555 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.47267928 0.03808784 -0.00375816
8 8.00764721 3.73924859 0.00000000 0.00000000 0.00000000
9 3.73924859 -8.00764721 0.00000000 0.00000000 0.00000000
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11 -0.59659334 -0.27858505 0.00000000 0.00000000 0.00000000
12 -0.27858505 0.59659334 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.03549481 3.15205838 3.41154544
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22 -0.00254314 -0.00118754 0.00000000 0.00000000 0.00000000
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24 -0.00118754 0.00254314 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.08041677 3.19379554 3.37406828
26 -4.48722304 -2.09535235 0.00000000 0.00000000 0.00000000
27 -0.93707006 2.00674715 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 2.29968058 0.01709815 0.00822027
29 -2.00674715 -0.93707006 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -2.00747504 -0.93740995 0.00000000 0.00000000 0.00000000
32 -2.09535235 4.48722304 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 2.29968058 0.01709815 0.00822027
34 -0.93740995 2.00747504 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 5.15386259 0.05726353 -0.00075172
36 0.00000000 0.00000000 -0.25751413 54.78604284 -53.69226406
37 0.00000000 0.00000000 0.01370479 -26.62044353 25.93463321
38 0.00000000 0.00000000 0.21881380 -32.16116772 31.84878887
39 0.00000000 0.00000000 -0.01726143 -15.47485041 14.97632339
40 0.31710973 0.14807747 0.00000000 0.00000000 0.00000000
41 0.14807747 -0.31710973 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.47919906 -0.03789759 -0.00508278
43 -1.98726460 -0.92797249 0.00000000 0.00000000 0.00000000
44 -0.92797249 1.98726460 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -2.68863546 0.13130215 0.00768896
46 0.16179292 0.07555078 0.00000000 0.00000000 0.00000000
47 0.07555078 -0.16179292 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.30363583 -0.03016423 0.00269572
49 0.00000000 0.00000000 -0.00325240 3.56848451 -3.45721791
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.01058677 0.00494359 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.00325240 3.56848451 -3.45721791
53 0.00494359 -0.01058677 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.09019786 3.54140200 -3.48415426
55 0.00000000 0.00000000 0.01159683 3.26753556 -3.30160377
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00895152 -0.00418000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01159683 3.26753556 -3.30160377
59 -0.00418000 0.00895152 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.07213109 3.30793699 -3.26273649
61 1.09842502 0.51292023 0.00000000 0.00000000 0.00000000
62 0.22938490 -0.49123060 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 0.63258410 -0.01735077 0.00760135
64 0.49123060 0.22938490 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.49388067 0.23062237 0.00000000 0.00000000 0.00000000
67 0.51292023 -1.09842502 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.63258410 -0.01735077 0.00760135
69 0.23062237 -0.49388067 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 1.44035389 -0.05715268 -0.00277175
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49989253
2 0.04861854
3 0.25360993
4 0.35902171
5 0.42521897
6 0.47131734
7 0.47131734
8 0.55188480
9 0.55188480
10 0.68445798
11 1.11201737
12 1.23010562
13 1.81564527
14 1.81584677
15 1.81584677
16 1.90246292
17 1.90246292
18 1.92541559
19 2.06804616
20 2.06804616
21 2.07064577
22 2.07064577
23 2.09452985
24 2.11275447
25 2.11275447
26 2.11595042
27 2.11595042
28 2.26141177
29 3.05144259
30 3.15250851
31 4.42353774
32 4.42353774
33 4.48146412
34 4.49006448
35 4.49006448
36 4.57668980
37 6.05482156
38 6.05482156
39 6.05482232
40 6.05482232
41 6.05494744
42 6.05494744
43 6.05843119
44 6.08646641
45 6.08646641
46 6.08647242
47 6.08647242
48 6.08657655
49 6.08657655
50 6.09008192
51 8.12058283
52 8.12058283
53 8.12072146
54 8.12072146
55 8.12491315
56 8.16465376
57 8.16465376
58 8.16537144
59 8.16537144
60 8.19568542
61 9.63642104
62 9.69855949
63 9.69855949
64 9.71298881
65 9.73565727
66 9.74643519
67 9.74643519
68 9.78317248
69 22.29794712
70 22.64530146
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49989253
2 0.04861854
3 0.25360993
4 0.35902171
5 0.42521897
6 0.47131734
7 0.47131734
8 0.55188480
9 0.55188480
10 0.68445798
11 1.11201737
12 1.23010562
13 1.81564527
14 1.81584677
15 1.81584677
16 1.90246292
17 1.90246292
18 1.92541559
19 2.06804616
20 2.06804616
21 2.07064577
22 2.07064577
23 2.09452985
24 2.11275447
25 2.11275447
26 2.11595042
27 2.11595042
28 2.26141177
29 3.05144259
30 3.15250851
31 4.42353774
32 4.42353774
33 4.48146412
34 4.49006448
35 4.49006448
36 4.57668980
37 6.05482156
38 6.05482156
39 6.05482232
40 6.05482232
41 6.05494744
42 6.05494744
43 6.05843119
44 6.08646641
45 6.08646641
46 6.08647242
47 6.08647242
48 6.08657655
49 6.08657655
50 6.09008192
51 8.12058283
52 8.12058283
53 8.12072146
54 8.12072146
55 8.12491315
56 8.16465376
57 8.16465376
58 8.16537144
59 8.16537144
60 8.19568542
61 9.63642104
62 9.69855949
63 9.69855949
64 9.71298881
65 9.73565727
66 9.74643519
67 9.74643519
68 9.78317248
69 22.29794712
70 22.64530146
Total CPU time for UHF = 1.531 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.804 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.361571 | 9.838850 |
| 2 | 0.363355 | 9.887381 |
| 3 | 0.474980 | 12.924877 |
| 4 | 0.479782 | 13.055528 |
| 5 | 0.587360 | 15.982871 |
| 6 | 0.592044 | 16.110341 |
| 7 | 0.592044 | 16.110341 |
| 8 | 0.603717 | 16.427982 |
| 9 | 0.603717 | 16.427982 |
| 10 | 0.605417 | 16.474233 |
| 11 | 0.697697 | 18.985289 |
| 12 | 0.698286 | 19.001322 |
| 13 | 0.870172 | 23.678594 |
| 14 | 0.870172 | 23.678594 |
| 15 | 0.870971 | 23.700336 |
| 16 | 0.870971 | 23.700336 |
| 17 | 0.936543 | 25.484641 |
| 18 | 0.940356 | 25.588388 |
| 19 | 1.219668 | 33.188854 |
| 20 | 1.220675 | 33.216266 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.652247 0.425426 0.103054
3 0.000000 0.000000 -0.446188 0.199084 0.063041
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 -1.094996 1.199016 0.469502
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.863026 1.022736 -0.000000 1.790804 0.720760
9 1.022736 0.863026 -0.000000 1.790804 0.720760
10 0.000000 -0.000000 0.000000 0.000000 0.000000
11 0.000000 0.000000 -0.089784 0.008061 0.003749
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 -0.000456 0.012390 0.000000 0.000154 0.000089
14 -0.012390 -0.000456 0.000000 0.000154 0.000089
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 -0.232038 0.053842 0.033754
19 -0.000000 -0.000000 -0.000250 0.000000 0.000000
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.838850 eV f = 0.0000 <S**2> = 0.2384
-------------------------------------------------------------
1A -> 2A = 0.691911
1A -> 3A = -0.106225
1B -> 2B = 0.691911
1B -> 3B = 0.106225
-------------------------------------------------------------
Excitation n. 2: 9.887381 eV f = 0.1031 <S**2> = 0.2599
-------------------------------------------------------------
1A -> 2A = 0.693397
1A -> 5A = 0.120145
1B -> 2B = -0.693397
1B -> 5B = -0.120145
-------------------------------------------------------------
Excitation n. 3: 12.924877 eV f = 0.0630 <S**2> = 0.9835
-------------------------------------------------------------
1A -> 3A = 0.694301
1A -> 5A = 0.107263
1B -> 3B = 0.694301
1B -> 5B = -0.107263
-------------------------------------------------------------
Excitation n. 4: 13.055528 eV f = 0.0000 <S**2> = 0.9843
-------------------------------------------------------------
1A -> 3A = -0.693464
1B -> 3B = 0.693464
-------------------------------------------------------------
Excitation n. 5: 15.982871 eV f = 0.4695 <S**2> = 0.9521
-------------------------------------------------------------
1A -> 2A = -0.117628
1A -> 4A = -0.220180
1A -> 5A = 0.626030
1A -> 10A = -0.188951
1B -> 2B = 0.117628
1B -> 4B = 0.220180
1B -> 5B = -0.626030
1B -> 10B = 0.188951
-------------------------------------------------------------
Excitation n. 6: 16.110341 eV f = 0.0000 <S**2> = 1.0149
-------------------------------------------------------------
1A -> 6A = -0.376227
1A -> 7A = -0.578307
1A -> 8A = 0.129136
1B -> 6B = -0.480617
1B -> 7B = 0.494968
1B -> 8B = -0.146369
-------------------------------------------------------------
Excitation n. 7: 16.110341 eV f = 0.0000 <S**2> = 1.0149
-------------------------------------------------------------
1A -> 6A = -0.578307
1A -> 7A = 0.376227
1A -> 9A = -0.129136
1B -> 6B = -0.494968
1B -> 7B = -0.480617
1B -> 9B = -0.146369
-------------------------------------------------------------
Excitation n. 8: 16.427982 eV f = 0.7208 <S**2> = 0.9883
-------------------------------------------------------------
1A -> 6A = 0.432821
1A -> 7A = 0.533240
1A -> 8A = -0.149009
1B -> 6B = -0.527465
1B -> 7B = 0.439840
1B -> 8B = -0.162925
-------------------------------------------------------------
Excitation n. 9: 16.427982 eV f = 0.7208 <S**2> = 0.9883
-------------------------------------------------------------
1A -> 6A = 0.533240
1A -> 7A = -0.432821
1A -> 9A = 0.149009
1B -> 6B = -0.439840
1B -> 7B = -0.527465
1B -> 9B = -0.162925
-------------------------------------------------------------
Excitation n. 10: 16.474233 eV f = 0.0000 <S**2> = 0.8667
-------------------------------------------------------------
1A -> 4A = -0.243590
1A -> 5A = 0.625091
1A -> 10A = -0.192071
1B -> 4B = -0.243590
1B -> 5B = 0.625091
1B -> 10B = -0.192071
-------------------------------------------------------------
Excitation n. 11: 18.985289 eV f = 0.0037 <S**2> = 0.8832
-------------------------------------------------------------
1A -> 4A = 0.669655
1A -> 5A = 0.219075
1B -> 4B = -0.669655
1B -> 5B = -0.219075
-------------------------------------------------------------
Excitation n. 12: 19.001322 eV f = 0.0000 <S**2> = 0.8858
-------------------------------------------------------------
1A -> 4A = 0.660998
1A -> 5A = 0.244228
1B -> 4B = 0.660998
1B -> 5B = 0.244228
-------------------------------------------------------------
Excitation n. 13: 23.678594 eV f = 0.0001 <S**2> = 1.0114
-------------------------------------------------------------
1A -> 6A = -0.160919
1A -> 8A = -0.669720
1A -> 9A = 0.155072
1B -> 6B = 0.164997
1B -> 8B = -0.593576
1B -> 9B = -0.346757
-------------------------------------------------------------
Excitation n. 14: 23.678594 eV f = 0.0001 <S**2> = 1.0114
-------------------------------------------------------------
1A -> 7A = -0.160919
1A -> 8A = -0.155072
1A -> 9A = -0.669720
1B -> 7B = -0.164997
1B -> 8B = -0.346757
1B -> 9B = 0.593576
-------------------------------------------------------------
Excitation n. 15: 23.700336 eV f = 0.0000 <S**2> = 0.9853
-------------------------------------------------------------
1A -> 6A = -0.147370
1A -> 8A = -0.673208
1A -> 9A = 0.154104
1B -> 6B = -0.151179
1B -> 8B = 0.597194
1B -> 9B = 0.346867
-------------------------------------------------------------
Excitation n. 16: 23.700336 eV f = 0.0000 <S**2> = 0.9853
-------------------------------------------------------------
1A -> 7A = 0.147370
1A -> 8A = 0.154104
1A -> 9A = 0.673208
1B -> 7B = -0.151179
1B -> 8B = -0.346867
1B -> 9B = 0.597194
-------------------------------------------------------------
Excitation n. 17: 25.484641 eV f = 0.0000 <S**2> = 1.0495
-------------------------------------------------------------
1A -> 5A = -0.184543
1A -> 10A = -0.677205
1B -> 5B = -0.184543
1B -> 10B = -0.677205
-------------------------------------------------------------
Excitation n. 18: 25.588388 eV f = 0.0338 <S**2> = 0.9356
-------------------------------------------------------------
1A -> 5A = -0.183080
1A -> 10A = -0.678046
1B -> 5B = 0.183080
1B -> 10B = 0.678046
-------------------------------------------------------------
Excitation n. 19: 33.188854 eV f = 0.0000 <S**2> = 1.0166
-------------------------------------------------------------
1A -> 11A = -0.686122
1A -> 12A = 0.153804
1B -> 11B = -0.686122
1B -> 12B = 0.153804
-------------------------------------------------------------
Excitation n. 20: 33.216266 eV f = 0.0000 <S**2> = 0.9848
-------------------------------------------------------------
1A -> 11A = 0.684506
1A -> 12A = -0.160967
1B -> 11B = -0.684506
1B -> 12B = 0.160967
Thomas-Reiche-Kuhn sum rule = 2.114797
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.360 seconds
Reference in New Issue Copy Permalink