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sfBSE/output/H2/CIS/h2_cis_quack_69.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
206 significant shell pairs computed in 0.000092 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.421270 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 7.3699318893
------------------
Nuclear repulsion energy = 0.1356864643
------------------
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 = 0.698 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7761215183 | -0.3859313241 | 1.000000 |
| 2 | -0.8705531063 | -0.4227534146 | 0.099385 |
| 3 | -0.9747839663 | -0.5492678705 | 0.059663 |
| 4 | -0.9971604075 | -0.5989975590 | 0.017047 |
| 5 | -0.9995821529 | -0.6150721601 | 0.006424 |
| 6 | -0.9998579496 | -0.6210814404 | 0.002582 |
| 7 | -0.9998938713 | -0.6234320372 | 0.001030 |
| 8 | -0.9998989877 | -0.6243592274 | 0.000409 |
| 9 | -0.9998997503 | -0.6247251546 | 0.000162 |
| 10 | -0.9998998664 | -0.6248694556 | 0.000064 |
| 11 | -0.9998998842 | -0.6249263110 | 0.000025 |
| 12 | -0.9998998869 | -0.6249486971 | 0.000010 |
| 13 | -0.9998998873 | -0.6249575070 | 0.000004 |
| 14 | -0.9998998874 | -0.6249609728 | 0.000002 |
| 15 | -0.9998998874 | -0.6249623359 | 0.000001 |
| 16 | -0.9998998874 | -0.6249628719 | 0.000000 |
| 17 | -0.9998998874 | -0.6249630827 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2712934607 au
One-electron a energy: -0.6356467304 au
One-electron b energy: -0.6356467304 au
Kinetic energy: 0.9997840851 au
Kinetic a energy: 0.4998920425 au
Kinetic b energy: 0.4998920425 au
Potential energy: -2.2710775458 au
Potential a energy: -1.1355387729 au
Potential b energy: -1.1355387729 au
-------------------------------------------------
Two-electron energy: 0.1357071090 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1357071090 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7606701917 au
Hartree aa energy: 0.3124815413 au
Hartree ab energy: 0.1357071090 au
Hartree bb energy: 0.3124815413 au
Exchange energy: -0.6249630827 au
Exchange a energy: -0.3124815413 au
Exchange b energy: -0.3124815413 au
-------------------------------------------------
Electronic energy: -1.1355863517 au
Nuclear repulsion: 0.1356864643 au
UHF energy: -0.9998998874 au
-------------------------------------------------
UHF HOMO a energy: -13.604050 eV
UHF LUMO a energy: 1.238362 eV
UHF HOMOa-LUMOa gap: 14.842412 eV
-------------------------------------------------
UHF HOMO b energy: -13.604050 eV
UHF LUMO b energy: 1.238362 eV
UHF HOMOb-LUMOb gap : 14.842412 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235755
<S**2> (exact) : 0.000000
<S**2> : 0.999650
-------------------------------------------------
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 -0.00288226 -0.72353947 -0.11474913 -0.01940174 0.00000000
2 0.00015907 -0.02137194 0.03237925 0.35175020 0.00000000
3 0.00234502 0.78629161 -0.21164833 -2.92018424 0.00000000
4 -0.00077243 -0.87364620 0.05107606 1.77285198 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02303387
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00572861
7 0.00017077 -0.00132163 0.07957203 -0.01509898 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08386732
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02085811
10 -0.00072073 0.00479721 -0.28950354 0.05500701 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.03983435
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990695
13 0.00005993 -0.00217060 0.13543126 -0.03182346 0.00000000
14 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005056
17 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00001258
19 -0.00006254 -0.00896249 0.00115167 0.02525369 0.00000000
20 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00020403
23 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005074
25 -0.00021203 -0.07996194 0.02736294 0.31891107 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.03387118
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376728
28 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01514765
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01515790
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00842389
33 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376983
35 0.00027657 -0.00194301 0.11690294 -0.02181054 0.00000000
36 -1.01080397 0.03137270 0.06219563 -0.05630361 0.00000000
37 0.00495844 -0.00874801 0.23137786 -0.05984215 0.00000000
38 0.00755198 0.11646624 -2.51225801 0.59780658 0.00000000
39 0.00271432 -0.08299229 1.94614502 -0.46852023 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.70926434
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.17639665
42 -0.00001063 0.02231619 -0.00236858 -0.18714905 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.56028413
44 0.00000000 0.00000000 0.00000000 0.00000000 0.63675209
45 0.00003893 -0.08021662 0.00857089 0.67592515 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 1.45280366
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.36131762
48 -0.00000440 0.04017515 -0.00388075 -0.35870010 0.00000000
49 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000094
52 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000023
54 -0.00071914 -0.00098535 0.02322079 -0.00611251 0.00000000
55 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000320
58 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000080
60 -0.00093656 -0.01366664 0.26635680 -0.05936070 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 1.03218269
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480315
63 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.46160613
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.46160641
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.25670764
68 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480321
70 -0.00001651 0.03270747 -0.00349463 -0.27338020 0.00000000
6 7 8 9 10
1 0.00000000 -0.06946329 0.00000000 0.00000000 -0.05046280
2 0.00000000 0.08766268 0.00000000 0.00000000 0.03407842
3 0.00000000 -0.70876533 0.00000000 0.00000000 -0.25239261
4 0.00000000 0.57092514 0.00000000 0.00000000 0.25374939
5 -0.00572861 0.00000000 0.06373505 0.79280082 0.00000000
6 -0.02303387 0.00000000 0.79280082 -0.06373505 0.00000000
7 0.00000000 -0.29466585 0.00000000 0.00000000 0.72612317
8 0.02085811 0.00000000 -0.23214176 -2.88761322 0.00000000
9 0.08386732 0.00000000 -2.88761322 0.23214176 0.00000000
10 0.00000000 1.07307392 0.00000000 0.00000000 -2.64475702
11 -0.00990695 0.00000000 0.12420903 1.54503712 0.00000000
12 -0.03983435 0.00000000 1.54503712 -0.12420903 0.00000000
13 0.00000000 -0.51945537 0.00000000 0.00000000 1.44870236
14 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00001258 0.00000000 0.00000012 0.00000147 0.00000000
17 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
18 0.00005056 0.00000000 0.00000147 -0.00000012 0.00000000
19 0.00000000 0.00512049 0.00000000 0.00000000 0.00142241
20 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00005074 0.00000000 -0.00000055 -0.00000686 0.00000000
23 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
24 -0.00020403 0.00000000 -0.00000686 0.00000055 0.00000000
25 0.00000000 0.06507863 0.00000000 0.00000000 0.01828192
26 -0.00842389 0.00000000 0.09297226 1.15648269 0.00000000
27 -0.01514765 0.00000000 0.51719478 -0.04157846 0.00000000
28 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
29 -0.00376728 0.00000000 0.04157846 0.51719478 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00376983 0.00000000 0.04157845 0.51719462 0.00000000
32 -0.03387118 0.00000000 1.15648269 -0.09297226 0.00000000
33 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
34 -0.01515790 0.00000000 0.51719462 -0.04157845 0.00000000
35 0.00000000 -0.43275927 0.00000000 0.00000000 1.05753095
36 0.00000000 -0.02271194 0.00000000 0.00000000 0.14047549
37 0.00000000 -0.00836434 0.00000000 0.00000000 -0.00653645
38 0.00000000 0.04833052 0.00000000 0.00000000 0.13233250
39 0.00000000 -0.01845137 0.00000000 0.00000000 -0.34582969
40 -0.17639665 0.00000000 -0.00117251 -0.01458484 0.00000000
41 -0.70926434 0.00000000 -0.01458484 0.00117251 0.00000000
42 0.00000000 0.67534549 0.00000000 0.00000000 0.17912582
43 0.63675209 0.00000000 0.00421854 0.05247446 0.00000000
44 2.56028413 0.00000000 0.05247446 -0.00421854 0.00000000
45 0.00000000 -2.43796205 0.00000000 0.00000000 -0.64417208
46 -0.36131762 0.00000000 -0.00290020 -0.03607559 0.00000000
47 -1.45280366 0.00000000 -0.03607559 0.00290020 0.00000000
48 0.00000000 1.37954998 0.00000000 0.00000000 0.44483456
49 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000023 0.00000000 0.00000456 0.00005674 0.00000000
52 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
53 -0.00000094 0.00000000 0.00005674 -0.00000456 0.00000000
54 0.00000000 -0.00060736 0.00000000 0.00000000 -0.00011043
55 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000080 0.00000000 -0.00001929 -0.00023990 0.00000000
58 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
59 0.00000320 0.00000000 -0.00023990 0.00001929 0.00000000
60 0.00000000 -0.00526630 0.00000000 0.00000000 0.00504006
61 -0.25670764 0.00000000 -0.00168108 -0.02091094 0.00000000
62 -0.46160613 0.00000000 -0.00935166 0.00075180 0.00000000
63 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
64 -0.11480315 0.00000000 -0.00075180 -0.00935166 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.11480321 0.00000000 -0.00075087 -0.00934002 0.00000000
67 -1.03218269 0.00000000 -0.02091094 0.00168108 0.00000000
68 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
69 -0.46160641 0.00000000 -0.00934002 0.00075087 0.00000000
70 0.00000000 0.98312658 0.00000000 0.00000000 0.25680944
11 12 13 14 15
1 0.02501431 2.99219228 -0.10331163 0.00000000 0.00000000
2 0.02626035 1.28697281 -0.12755689 0.00000000 0.00000000
3 -0.17222808 -6.69529261 0.44238813 0.00000000 0.00000000
4 0.14368549 0.59805069 -0.15995412 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.08832618 0.00015747
6 0.00000000 0.00000000 0.00000000 0.00015747 -0.08832618
7 -0.00323472 -0.01156605 0.89464292 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.33237917 -0.00059258
9 0.00000000 0.00000000 0.00000000 -0.00059258 0.33237917
10 0.01552845 0.04301718 -3.36629619 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.05839030 0.00010410
12 0.00000000 0.00000000 0.00000000 0.00010410 -0.05839030
13 0.10062172 0.00587405 0.58931088 0.00000000 0.00000000
14 -0.00058695 0.06287410 0.00056283 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00026401 -0.00000047
17 -0.00058695 0.06287410 0.00056283 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00000047 0.00026401
19 0.00376125 0.06345416 -0.00282237 0.00000000 0.00000000
20 0.02574514 1.00266818 -0.05625522 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00161236 0.00000287
23 0.02574514 1.00266818 -0.05625522 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000287 -0.00161236
25 0.00274899 0.99962324 -0.03566575 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.13087068 0.00023332
27 0.00000000 0.00000000 0.00000000 0.00010434 -0.05852715
28 -0.00342034 -0.00797190 0.59282078 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.05852715 0.00010434
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.05854521 0.00010438
32 0.00000000 0.00000000 0.00000000 0.00023332 -0.13087068
33 -0.00342034 -0.00797190 0.59282078 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00010438 -0.05854521
35 -0.00836221 -0.01791568 1.32582305 0.00000000 0.00000000
36 -2.89775291 -0.01720425 -0.02208796 0.00000000 0.00000000
37 -1.31376372 -0.02142101 -0.02166134 0.00000000 0.00000000
38 6.78990414 0.14091936 0.07977125 0.00000000 0.00000000
39 -0.73688536 -0.12719758 -0.02183642 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 2.25200893 0.00401495
41 0.00000000 0.00000000 0.00000000 0.00401495 -2.25200893
42 -0.01405548 -0.04504102 -2.07918235 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -8.55149292 -0.01524586
44 0.00000000 0.00000000 0.00000000 -0.01524586 8.55149292
45 0.05287490 0.17350905 7.89192300 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.63261906 0.00291068
47 0.00000000 0.00000000 0.00000000 0.00291068 -1.63261906
48 0.00643624 0.04945742 -1.50596652 0.00000000 0.00000000
49 -0.06031980 0.00102367 -0.00069627 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00001298 0.00000002
52 -0.06031980 0.00102367 -0.00069627 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000002 -0.00001298
54 -0.06095681 -0.00392867 0.00062818 0.00000000 0.00000000
55 -0.97210940 -0.02364718 -0.00564802 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00008740 -0.00000016
58 -0.97210940 -0.02364718 -0.00564802 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00000016 0.00008740
60 -0.96874704 0.00394562 -0.01475673 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.32799692 0.00593325
62 0.00000000 0.00000000 0.00000000 0.00265343 -1.48832547
63 -0.00969944 -0.03098696 -1.37452498 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.48832547 0.00265343
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.48832634 0.00265343
67 0.00000000 0.00000000 0.00000000 0.00593325 -3.32799692
68 -0.00969944 -0.03098696 -1.37452498 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00265343 -1.48832634
70 -0.02179296 -0.07005862 -3.07344422 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.04694709 0.00000000 0.00000000
2 0.00000000 0.00000000 0.08715379 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.26564381 0.00000000 0.00000000
4 0.00000000 0.00000000 0.11840866 0.00000000 0.00000000
5 2.27745018 -0.18083519 0.00000000 0.00000000 0.00000000
6 0.18083519 2.27745018 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 2.10273191 0.00000000 0.00000000
8 -8.60373084 0.68315757 0.00000000 0.00000000 0.00000000
9 -0.68315757 -8.60373084 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.95354150 0.00000000 0.00000000
11 1.59131370 -0.12635425 0.00000000 0.00000000 0.00000000
12 0.12635425 1.59131370 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.50074050 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00276839 0.00000218 -0.00000000
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000252
16 0.00000983 -0.00000078 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00276839 -0.00000218 0.00000000
18 0.00000078 0.00000983 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00401508 0.00000000 0.00000000
20 0.00000000 0.00000000 0.04114307 -0.00001530 0.00000001
21 0.00000000 0.00000000 0.00000000 0.00000002 0.00001767
22 -0.00005681 0.00000451 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.04114307 0.00001530 -0.00000001
24 -0.00000451 -0.00005681 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.00315400 0.00000000 0.00000000
26 3.36222585 -0.26696907 0.00000000 0.00000000 0.00000000
27 0.11939220 1.50363311 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.38674063 -0.00000003 0.00000000
29 1.50363311 -0.11939220 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
31 1.50363265 -0.11939216 0.00000000 0.00000000 0.00000000
32 0.26696907 3.36222585 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.38674063 0.00000003 0.00000000
34 0.11939216 1.50363265 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.10050118 0.00000000 0.00000000
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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28 0.00000000 0.00000002 0.00000000 0.00000000 0.00198155
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33 -0.00000000 -0.00000002 0.00000000 0.00000000 0.00198155
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00448675
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02376791
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01157646
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00379224
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01241727
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265413
46 0.00000000 0.00000000 -0.00000081 0.00000061 0.00000000
47 0.00000000 0.00000000 -0.00000061 -0.00000081 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00348641
49 0.03785541 1.05882382 -0.00000000 0.00000001 -0.61136644
50 -1.22262444 0.04371167 -0.00000000 -0.00000001 0.00000000
51 0.00000001 0.00000001 0.97866765 -0.73411904 0.00000000
52 -0.03785541 -1.05882382 0.00000000 -0.00000001 -0.61136644
53 -0.00000001 -0.00000001 0.73411904 0.97866765 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22377625
55 -0.01835976 -0.51352641 0.00000000 -0.00000001 0.29628720
56 0.59296923 -0.02120003 0.00000000 0.00000001 0.00000000
57 -0.00000000 -0.00000000 -0.47465084 0.35604551 0.00000000
58 0.01835976 0.51352641 -0.00000000 0.00000001 0.29628720
59 0.00000001 0.00000001 -0.35604551 -0.47465084 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59418982
61 0.00000000 0.00000000 -0.00000651 0.00000488 0.00000000
62 0.00000000 0.00000000 -0.00000218 -0.00000291 0.00000000
63 -0.00000003 -0.00000098 0.00000000 0.00000000 0.00196392
64 0.00000000 0.00000000 -0.00000291 0.00000218 0.00000000
65 0.00000113 -0.00000004 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000458 0.00000344 0.00000000
67 0.00000000 0.00000000 -0.00000488 -0.00000651 0.00000000
68 0.00000003 0.00000098 0.00000000 0.00000000 0.00196392
69 0.00000000 0.00000000 -0.00000344 -0.00000458 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00462497
61 62 63 64 65
1 -14.76539893 -0.24414245 0.00000000 0.00000000 0.41636110
2 3.34582499 0.04780565 0.00000000 0.00000000 -0.08925998
3 9.75498954 0.18530227 0.00000000 0.00000000 -0.27385003
4 3.90942863 0.04172664 0.00000000 0.00000000 -0.12539377
5 0.00000000 0.00000000 -1.24844707 0.57630388 0.00000000
6 0.00000000 0.00000000 -0.57630388 -1.24844707 0.00000000
7 0.02600566 0.96173235 0.00000000 0.00000000 -0.83261010
8 0.00000000 0.00000000 8.24491849 -3.80599117 0.00000000
9 0.00000000 0.00000000 3.80599117 8.24491849 0.00000000
10 -0.18652080 -6.47340550 0.00000000 0.00000000 5.39344972
11 0.00000000 0.00000000 -0.61045998 0.28179846 0.00000000
12 0.00000000 0.00000000 -0.28179846 -0.61045998 0.00000000
13 0.01163948 0.45981542 0.00000000 0.00000000 -0.41913320
14 0.58346653 0.00700314 0.00000000 0.00000000 -0.02218759
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00000465 0.00000215 0.00000000
17 0.58346653 0.00700314 0.00000000 0.00000000 -0.02218759
18 0.00000000 0.00000000 -0.00000215 -0.00000465 0.00000000
19 0.58447561 0.01715290 0.00000000 0.00000000 -0.01037340
20 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000372 -0.00000172 0.00000000
23 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
24 0.00000000 0.00000000 0.00000172 0.00000372 0.00000000
25 -0.96606207 -0.02457385 0.00000000 0.00000000 0.02179771
26 0.00000000 0.00000000 -4.62241097 2.13378159 0.00000000
27 0.00000000 0.00000000 -0.95425614 -2.06720503 0.00000000
28 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
29 0.00000000 0.00000000 -2.06720503 0.95425614 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -2.06720461 0.95425595 0.00000000
32 0.00000000 0.00000000 -2.13378159 -4.62241097 0.00000000
33 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
34 0.00000000 0.00000000 -0.95425595 -2.06720461 0.00000000
35 0.10651342 3.64564675 0.00000000 0.00000000 -3.00894519
36 -0.24043403 10.02432265 0.00000000 0.00000000 10.69619659
37 0.06518775 -2.31101829 0.00000000 0.00000000 -2.37469038
38 0.12531414 -6.53599449 0.00000000 0.00000000 -7.12516130
39 0.09788607 -2.68914168 0.00000000 0.00000000 -2.80222522
40 0.00000000 0.00000000 -0.03518117 0.01624021 0.00000000
41 0.00000000 0.00000000 -0.01624021 -0.03518117 0.00000000
42 0.13258575 -0.19290557 0.00000000 0.00000000 0.47615910
43 0.00000000 0.00000000 0.24423071 -0.11274095 0.00000000
44 0.00000000 0.00000000 0.11274095 0.24423071 0.00000000
45 -1.06719277 1.35911147 0.00000000 0.00000000 -3.26551671
46 0.00000000 0.00000000 -0.01704015 0.00786602 0.00000000
47 0.00000000 0.00000000 -0.00786602 -0.01704015 0.00000000
48 0.04875000 -0.09343714 0.00000000 0.00000000 0.23135522
49 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00018266 -0.00008432 0.00000000
52 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
53 0.00000000 0.00000000 0.00008432 0.00018266 0.00000000
54 -0.00319389 -0.38685329 0.00000000 0.00000000 -0.43606287
55 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00014371 0.00006634 0.00000000
58 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
59 0.00000000 0.00000000 -0.00006634 -0.00014371 0.00000000
60 -0.00233633 0.63617709 0.00000000 0.00000000 0.70718079
61 0.00000000 0.00000000 -0.13824302 0.06381527 0.00000000
62 0.00000000 0.00000000 -0.02853906 -0.06182416 0.00000000
63 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
64 0.00000000 0.00000000 -0.06182416 0.02853906 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.06180570 0.02853054 0.00000000
67 0.00000000 0.00000000 -0.06381527 -0.13824302 0.00000000
68 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
69 0.00000000 0.00000000 -0.02853054 -0.06180570 0.00000000
70 0.62345432 -0.77141494 0.00000000 0.00000000 1.84370591
66 67 68 69 70
1 0.00000000 0.00000000 -1.92775905 59.61409742 48.10773091
2 0.00000000 0.00000000 0.35622397 -28.90792083 -23.29866425
3 0.00000000 0.00000000 1.40774323 -35.09883118 -28.43009192
4 0.00000000 0.00000000 0.44556039 -16.80561803 -13.45509276
5 -0.04375512 0.01500611 0.00000000 0.00000000 0.00000000
6 -0.01500611 -0.04375512 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.56271439 -0.05652456 0.10753750
8 0.27863816 -0.09556083 0.00000000 0.00000000 0.00000000
9 0.09556083 0.27863816 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 3.52535563 0.20980003 -0.40055228
11 -0.02168359 0.00743653 0.00000000 0.00000000 0.00000000
12 -0.00743653 -0.02168359 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.28394313 -0.04987662 0.08826495
14 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00018150 -0.00006225 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
18 0.00006225 0.00018150 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.09990126 3.86835963 3.10962333
20 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00014573 0.00004998 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
24 -0.00004998 -0.00014573 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.15327645 3.59203568 2.92700357
26 -0.15494470 0.05313932 0.00000000 0.00000000 0.00000000
27 -0.02376463 -0.06929338 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
29 -0.06929338 0.02376463 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06931265 0.02377124 0.00000000 0.00000000 0.00000000
32 -0.05313932 -0.15494470 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
34 -0.02377124 -0.06931265 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -1.95242158 -0.09268685 0.17882615
36 0.00000000 0.00000000 2.56274324 48.00531928 -59.69980936
37 0.00000000 0.00000000 -0.52865335 -23.28435463 28.91981913
38 0.00000000 0.00000000 -1.77324544 -28.24077446 35.25191474
39 0.00000000 0.00000000 -0.63736433 -13.55589784 16.72557203
40 1.28376312 -0.44027517 0.00000000 0.00000000 0.00000000
41 0.44027517 1.28376312 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.26643132 0.07815513 0.09305261
43 -8.53950113 2.92867919 0.00000000 0.00000000 0.00000000
44 -2.92867919 -8.53950113 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.29572485 -0.29041218 -0.34678796
46 0.63149608 -0.21657582 0.00000000 0.00000000 0.00000000
47 0.21657582 0.63149608 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.62971260 0.06754559 0.07563007
49 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000673 -0.00000231 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
53 0.00000231 0.00000673 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11780862 3.11746383 -3.86187271
55 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000530 0.00000182 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
59 -0.00000182 -0.00000530 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.18375784 2.88621269 -3.62445320
61 4.79040754 -1.64290240 0.00000000 0.00000000 0.00000000
62 0.73472829 2.14233538 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
64 2.14233538 -0.73472829 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 2.14233613 -0.73472855 0.00000000 0.00000000 0.00000000
67 1.64290240 4.79040754 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
69 0.73472855 2.14233613 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.63747518 0.12870634 0.15503905
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993962
2 0.04550898
3 0.24179406
4 0.35158641
5 0.47831575
6 0.47831575
7 0.48533368
8 0.54472048
9 0.54472048
10 0.56059973
11 1.12654003
12 1.22051887
13 1.82111748
14 1.82544869
15 1.82544869
16 1.89452957
17 1.89452957
18 1.91850486
19 2.06814818
20 2.06814818
21 2.06815003
22 2.06815003
23 2.06988296
24 2.11293536
25 2.11293536
26 2.11293544
27 2.11293544
28 2.11443071
29 3.05764616
30 3.13316242
31 4.42094673
32 4.43064393
33 4.43064393
34 4.47914545
35 4.47914545
36 4.50775859
37 6.05501883
38 6.05501883
39 6.05501974
40 6.05501974
41 6.05502017
42 6.05502017
43 6.05507082
44 6.08672448
45 6.08672448
46 6.08672537
47 6.08672537
48 6.08672565
49 6.08672565
50 6.08677520
51 8.12086152
52 8.12086152
53 8.12086237
54 8.12086237
55 8.12158858
56 8.16500771
57 8.16500771
58 8.16500829
59 8.16500829
60 8.16571826
61 9.63786313
62 9.68569498
63 9.70014296
64 9.70014296
65 9.71282401
66 9.74327306
67 9.74327306
68 9.75792382
69 22.39908073
70 22.45543607
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993962
2 0.04550898
3 0.24179406
4 0.35158641
5 0.47831575
6 0.47831575
7 0.48533368
8 0.54472048
9 0.54472048
10 0.56059973
11 1.12654003
12 1.22051887
13 1.82111748
14 1.82544869
15 1.82544869
16 1.89452957
17 1.89452957
18 1.91850486
19 2.06814818
20 2.06814818
21 2.06815003
22 2.06815003
23 2.06988296
24 2.11293536
25 2.11293536
26 2.11293544
27 2.11293544
28 2.11443071
29 3.05764616
30 3.13316242
31 4.42094673
32 4.43064393
33 4.43064393
34 4.47914545
35 4.47914545
36 4.50775859
37 6.05501883
38 6.05501883
39 6.05501974
40 6.05501974
41 6.05502017
42 6.05502017
43 6.05507082
44 6.08672448
45 6.08672448
46 6.08672537
47 6.08672537
48 6.08672565
49 6.08672565
50 6.08677520
51 8.12086152
52 8.12086152
53 8.12086237
54 8.12086237
55 8.12158858
56 8.16500771
57 8.16500771
58 8.16500829
59 8.16500829
60 8.16571826
61 9.63786313
62 9.68569498
63 9.70014296
64 9.70014296
65 9.71282401
66 9.74327306
67 9.74327306
68 9.75792382
69 22.39908073
70 22.45543608
Total CPU time for UHF = 1.347 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.573 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.402121 | 10.942261 |
| 2 | 0.402284 | 10.946708 |
| 3 | 0.472835 | 12.866490 |
| 4 | 0.473481 | 12.884069 |
| 5 | 0.588937 | 16.025788 |
| 6 | 0.597096 | 16.247822 |
| 7 | 0.597096 | 16.247822 |
| 8 | 0.597270 | 16.252558 |
| 9 | 0.601566 | 16.369454 |
| 10 | 0.601566 | 16.369454 |
| 11 | 0.738434 | 20.093808 |
| 12 | 0.738601 | 20.098364 |
| 13 | 0.907826 | 24.703207 |
| 14 | 0.908026 | 24.708646 |
| 15 | 0.911761 | 24.810280 |
| 16 | 0.911761 | 24.810280 |
| 17 | 0.911768 | 24.810482 |
| 18 | 0.911768 | 24.810482 |
| 19 | 1.227710 | 33.407682 |
| 20 | 1.227710 | 33.407702 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.304666 0.092821 0.024894
3 0.000000 0.000000 -0.146339 0.021415 0.006751
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 -1.282835 1.645665 0.646129
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 -0.945092 0.944531 -0.000000 1.785338 0.716000
10 0.944531 0.945092 -0.000000 1.785338 0.716000
11 -0.000000 -0.000000 -0.240195 0.057694 0.028402
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 -0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 -0.000000 0.003199 0.000010 0.000006
15 -0.009988 0.008310 0.000000 0.000169 0.000103
16 -0.008310 -0.009988 0.000000 0.000169 0.000103
17 -0.000000 0.000000 0.000000 0.000000 0.000000
18 0.000000 0.000000 0.000000 0.000000 0.000000
19 0.000000 -0.000000 -0.000000 0.000000 0.000000
20 -0.000000 0.000000 0.010701 0.000115 0.000094
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.942261 eV f = 0.0000 <S**2> = 0.3174
-------------------------------------------------------------
1A -> 2A = 0.682295
1A -> 3A = -0.178991
1B -> 2B = -0.682295
1B -> 3B = -0.178991
-------------------------------------------------------------
Excitation n. 2: 10.946708 eV f = 0.0249 <S**2> = 0.3259
-------------------------------------------------------------
1A -> 2A = -0.683840
1A -> 3A = 0.170729
1B -> 2B = -0.683840
1B -> 3B = -0.170729
-------------------------------------------------------------
Excitation n. 3: 12.866490 eV f = 0.0068 <S**2> = 0.9026
-------------------------------------------------------------
1A -> 2A = 0.167580
1A -> 3A = 0.679390
1B -> 2B = 0.167580
1B -> 3B = -0.679390
-------------------------------------------------------------
Excitation n. 4: 12.884069 eV f = 0.0000 <S**2> = 0.9015
-------------------------------------------------------------
1A -> 2A = -0.176947
1A -> 3A = -0.677391
1B -> 2B = 0.176947
1B -> 3B = -0.677391
-------------------------------------------------------------
Excitation n. 5: 16.025788 eV f = 0.6461 <S**2> = 0.9492
-------------------------------------------------------------
1A -> 4A = -0.366520
1A -> 7A = 0.577578
1A -> 10A = 0.159808
1B -> 4B = 0.366520
1B -> 7B = 0.577578
1B -> 10B = 0.159808
-------------------------------------------------------------
Excitation n. 6: 16.247822 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 5A = -0.571912
1A -> 6A = -0.414022
1B -> 5B = -0.328597
1B -> 6B = 0.624917
-------------------------------------------------------------
Excitation n. 7: 16.247822 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 5A = -0.414022
1A -> 6A = 0.571912
1B -> 5B = 0.624917
1B -> 6B = 0.328597
-------------------------------------------------------------
Excitation n. 8: 16.252558 eV f = 0.0000 <S**2> = 0.9505
-------------------------------------------------------------
1A -> 4A = -0.372724
1A -> 7A = 0.574210
1A -> 10A = 0.161813
1B -> 4B = -0.372724
1B -> 7B = -0.574210
1B -> 10B = -0.161813
-------------------------------------------------------------
Excitation n. 9: 16.369454 eV f = 0.7160 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 5A = 0.605053
1A -> 6A = 0.363792
1B -> 5B = -0.274170
1B -> 6B = 0.650588
-------------------------------------------------------------
Excitation n. 10: 16.369454 eV f = 0.7160 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 5A = -0.363792
1A -> 6A = 0.605053
1B -> 5B = -0.650588
1B -> 6B = -0.274170
-------------------------------------------------------------
Excitation n. 11: 20.093808 eV f = 0.0284 <S**2> = 0.8407
-------------------------------------------------------------
1A -> 4A = 0.601079
1A -> 7A = 0.357530
1B -> 4B = -0.601079
1B -> 7B = 0.357530
-------------------------------------------------------------
Excitation n. 12: 20.098364 eV f = 0.0000 <S**2> = 0.8447
-------------------------------------------------------------
1A -> 4A = -0.597330
1A -> 7A = -0.362710
1B -> 4B = -0.597330
1B -> 7B = 0.362710
-------------------------------------------------------------
Excitation n. 13: 24.703207 eV f = 0.0000 <S**2> = 0.9996
-------------------------------------------------------------
1A -> 7A = -0.184363
1A -> 10A = 0.679123
1B -> 7B = 0.184363
1B -> 10B = -0.679123
-------------------------------------------------------------
Excitation n. 14: 24.708646 eV f = 0.0000 <S**2> = 0.9949
-------------------------------------------------------------
1A -> 7A = -0.180560
1A -> 10A = 0.680099
1B -> 7B = -0.180560
1B -> 10B = 0.680099
-------------------------------------------------------------
Excitation n. 15: 24.810280 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = -0.407129
1A -> 9A = 0.577899
1B -> 8B = 0.701254
-------------------------------------------------------------
Excitation n. 16: 24.810280 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = 0.577899
1A -> 9A = 0.407129
1B -> 9B = -0.701254
-------------------------------------------------------------
Excitation n. 17: 24.810482 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 8A = 0.580147
1A -> 9A = -0.404006
1B -> 8B = 0.628583
1B -> 9B = 0.323534
-------------------------------------------------------------
Excitation n. 18: 24.810482 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 8A = 0.404006
1A -> 9A = 0.580147
1B -> 8B = -0.323534
1B -> 9B = 0.628583
-------------------------------------------------------------
Excitation n. 19: 33.407682 eV f = 0.0000 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 11A = -0.702124
1B -> 11B = 0.702124
-------------------------------------------------------------
Excitation n. 20: 33.407702 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 11A = 0.702132
1B -> 11B = 0.702132
Thomas-Reiche-Kuhn sum rule = 2.138479
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 16.625 seconds
Reference in New Issue Copy Permalink