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sfBSE/output/H2/CIS/h2_cis_quack_51.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000116 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.727258 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 5.6691783764
------------------
Nuclear repulsion energy = 0.1763924036
------------------
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 = 0.978 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8171711720 | -0.4050534612 | 1.000000 |
| 2 | -0.8727386772 | -0.4081393419 | 0.073535 |
| 3 | -0.9467355973 | -0.4982065917 | 0.075792 |
| 4 | -0.9891667387 | -0.5727995979 | 0.037117 |
| 5 | -0.9983488911 | -0.6040122184 | 0.013595 |
| 6 | -0.9997864187 | -0.6161376055 | 0.004976 |
| 7 | -1.0000011411 | -0.6210086319 | 0.002081 |
| 8 | -1.0000336618 | -0.6229945156 | 0.000864 |
| 9 | -1.0000386891 | -0.6238056117 | 0.000355 |
| 10 | -1.0000394788 | -0.6241361818 | 0.000145 |
| 11 | -1.0000396042 | -0.6242705381 | 0.000059 |
| 12 | -1.0000396242 | -0.6243250121 | 0.000024 |
| 13 | -1.0000396275 | -0.6243470546 | 0.000010 |
| 14 | -1.0000396280 | -0.6243559601 | 0.000004 |
| 15 | -1.0000396281 | -0.6243595539 | 0.000002 |
| 16 | -1.0000396281 | -0.6243610028 | 0.000001 |
| 17 | -1.0000396281 | -0.6243615865 | 0.000000 |
| 18 | -1.0000396281 | -0.6243618215 | 0.000000 |
| 19 | -1.0000396281 | -0.6243619162 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3530468743 au
One-electron a energy: -0.6765234372 au
One-electron b energy: -0.6765234372 au
Kinetic energy: 0.9985119821 au
Kinetic a energy: 0.4992559911 au
Kinetic b energy: 0.4992559911 au
Potential energy: -2.3515588564 au
Potential a energy: -1.1757794282 au
Potential b energy: -1.1757794282 au
-------------------------------------------------
Two-electron energy: 0.1766148427 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1766148427 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8009767588 au
Hartree aa energy: 0.3121809581 au
Hartree ab energy: 0.1766148427 au
Hartree bb energy: 0.3121809581 au
Exchange energy: -0.6243619162 au
Exchange a energy: -0.3121809581 au
Exchange b energy: -0.3121809581 au
-------------------------------------------------
Electronic energy: -1.1764320316 au
Nuclear repulsion: 0.1763924036 au
UHF energy: -1.0000396281 au
-------------------------------------------------
UHF HOMO a energy: -13.603206 eV
UHF LUMO a energy: 1.308208 eV
UHF HOMOa-LUMOa gap: 14.911413 eV
-------------------------------------------------
UHF HOMO b energy: -13.603206 eV
UHF LUMO b energy: 1.308208 eV
UHF HOMOb-LUMOb gap : 14.911413 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.231411
<S**2> (exact) : 0.000000
<S**2> : 0.994799
-------------------------------------------------
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 1.01011142 0.07992029 0.08267111 -0.00376750 0.14238315
2 -0.00496206 -0.00514771 0.24668750 -0.01752139 0.04594572
3 -0.00745095 0.09191335 -2.64833072 0.12301232 -0.33161192
4 -0.00246476 -0.00660013 2.07629140 -0.28194122 0.05398278
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00022014 -0.00550226 -0.04477263 0.03034027 -0.57127023
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00079577 0.01589961 0.16107079 -0.10128342 2.06702744
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00035166 -0.02094773 -0.08373956 0.09284854 -1.15482105
14 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00070670 -0.00175332 0.02442806 0.00277799 0.00733016
20 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00093274 -0.00915034 0.27873710 -0.01587346 0.03086275
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
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 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00032692 -0.00729521 -0.06546989 0.04226598 -0.83175743
36 0.01267654 -0.72853362 -0.07147186 -0.03997098 0.17169146
37 -0.00122687 -0.01979179 -0.00225232 0.36540494 0.09254415
38 -0.00534356 0.77286156 0.04981670 -3.02611757 -0.74955121
39 -0.00074478 -0.87297898 -0.27320303 1.89044121 0.39878047
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00014384 -0.00318931 0.01821816 0.02037832 0.47931789
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00001310 0.01158297 -0.07164356 -0.07350624 -1.74912790
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00069911 -0.00461644 0.01899845 0.03513768 0.89499450
49 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00004145 -0.00884759 0.00301542 0.02533496 0.01140532
55 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00056018 -0.07800399 -0.00784764 0.32889382 0.07056228
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
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 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00011439 -0.00473378 0.02797490 0.02989200 0.70066039
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09061227
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09265090
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70859439
4 0.00000000 0.00000000 0.00000000 0.00000000 0.57563865
5 0.30773595 0.64135622 -0.16400801 0.01645967 0.00000000
6 0.64135622 -0.30773595 0.01645967 0.16400801 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.38204311
8 -1.11103841 -2.31552864 0.59014954 -0.05922678 0.00000000
9 -2.31552864 1.11103841 -0.05922678 -0.59014954 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.36957189
11 0.62604748 1.30475316 -0.37963258 0.03809952 0.00000000
12 1.30475316 -0.62604748 0.03809952 0.37963258 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.95514438
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00017243 -0.00035936 -0.00159548 0.00016012 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
18 -0.00035936 0.00017243 0.00016012 0.00159548 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01143569
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00075923 0.00158233 0.00714259 -0.00071682 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
24 0.00158233 -0.00075923 -0.00071682 -0.00714259 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04244280
26 0.44799696 0.93367590 -0.23708392 0.02379349 0.00000000
27 0.41755255 -0.20035033 0.01064077 0.10602715 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
29 0.20035033 0.41755255 -0.10602715 0.01064077 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.20041810 0.41769381 -0.10542769 0.01058061 0.00000000
32 0.93367590 -0.44799696 0.02379349 0.23708392 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
34 0.41769381 -0.20041810 0.01058061 0.10542769 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.54886769
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05250152
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09245048
38 0.00000000 0.00000000 0.00000000 0.00000000 0.68829092
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.57617455
40 0.09718537 0.20254521 0.75868143 -0.07614046 0.00000000
41 0.20254521 -0.09718537 -0.07614046 -0.75868143 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.58259966
43 -0.35409826 -0.73798049 -2.76322178 0.27731398 0.00000000
44 -0.73798049 0.35409826 0.27731398 2.76322178 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.11955256
46 0.17427115 0.36320062 1.48896671 -0.14943111 0.00000000
47 0.36320062 -0.17427115 -0.14943111 -1.48896671 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27660698
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00061622 0.00128427 -0.00039250 0.00003939 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
53 0.00128427 -0.00061622 0.00003939 0.00039250 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00918508
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00264911 -0.00552104 0.00171524 -0.00017214 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
59 -0.00552104 0.00264911 -0.00017214 -0.00171524 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04578277
61 0.14233901 0.29665045 1.10631372 -0.11102846 0.00000000
62 0.13266612 -0.06365594 -0.04965344 -0.49475854 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
64 0.06365594 0.13266612 0.49475854 -0.04965344 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.06389018 0.13315429 0.49461651 -0.04963918 0.00000000
67 0.29665045 -0.14233901 -0.11102846 -1.10631372 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
69 0.13315429 -0.06389018 -0.04963918 -0.49461651 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84377132
11 12 13 14 15
1 -2.81603543 0.73888128 0.08569726 0.00000000 0.00000000
2 -1.26010749 0.40064482 0.10155947 0.00000000 0.00000000
3 6.59205293 -1.84512322 -0.28277282 0.00000000 0.00000000
4 -0.71032332 0.35252748 0.04384714 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.29667924 -2.11817353
6 0.00000000 0.00000000 0.00000000 2.11817353 0.29667924
7 0.04065626 0.08506374 1.70953367 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.12622880 8.04083244
9 0.00000000 0.00000000 0.00000000 -8.04083244 -1.12622880
10 -0.15564402 -0.32171444 -6.49726513 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.21374070 -1.52602487
12 0.00000000 0.00000000 0.00000000 1.52602487 0.21374070
13 -0.01199356 0.10389146 1.19613446 0.00000000 0.00000000
14 -0.05784169 0.01654815 0.00913998 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00043818 0.00312844
17 -0.05784169 0.01654815 0.00913998 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00312844 -0.00043818
19 -0.06303077 0.00646362 -0.01880722 0.00000000 0.00000000
20 -0.95354153 0.23397378 -0.03299243 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00283245 -0.02022258
23 -0.95354153 0.23397378 -0.03299243 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02022258 0.00283245
25 -0.92725401 0.28369994 0.14832870 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.43853627 -3.13097720
27 0.00000000 0.00000000 0.00000000 1.40021557 0.19611938
28 0.02714830 0.05423741 1.12869677 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.19611938 -1.40021557
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.19616936 -1.40057238
32 0.00000000 0.00000000 0.00000000 3.13097720 0.43853627
33 0.02714830 0.05423741 1.12869677 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.40057238 0.19616936
35 0.06256166 0.12619793 2.52759050 0.00000000 0.00000000
36 -0.87791169 -2.87311439 0.13192878 0.00000000 0.00000000
37 -0.31543147 -1.25700044 0.09009763 0.00000000 0.00000000
38 1.85613641 6.49342148 -0.27733251 0.00000000 0.00000000
39 -0.02220655 -0.66495910 -0.05291885 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.09472575 -0.67630477
41 0.00000000 0.00000000 0.00000000 0.67630477 0.09472575
42 -0.07517153 0.00157296 -1.16212601 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.35677465 2.54723127
44 0.00000000 0.00000000 0.00000000 -2.54723127 -0.35677465
45 0.28355053 -0.00557492 4.39114145 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.06153688 -0.43934918
47 0.00000000 0.00000000 0.00000000 0.43934918 0.06153688
48 -0.06407883 0.06052646 -0.69844796 0.00000000 0.00000000
49 -0.01695154 -0.06015503 0.01717653 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00128156 -0.00914981
52 -0.01695154 -0.06015503 0.01717653 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00914981 0.00128156
54 -0.02751069 -0.06001195 -0.02959840 0.00000000 0.00000000
55 -0.30542237 -0.96610078 -0.06221400 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00795853 0.05682078
58 -0.30542237 -0.96610078 -0.06221400 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.05682078 -0.00795853
60 -0.25528953 -0.96550049 0.23073265 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.14019898 -1.00096579
62 0.00000000 0.00000000 0.00000000 0.44764551 0.06269889
63 -0.04820705 -0.00020414 -0.76668230 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.06269889 -0.44764551
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.06286538 -0.44883420
67 0.00000000 0.00000000 0.00000000 1.00096579 0.14019898
68 -0.04820705 -0.00020414 -0.76668230 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.44883420 0.06286538
70 -0.11276253 0.00038511 -1.72097293 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.08960886 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04756539 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.03948063 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18367460 0.00000000 0.00000000
5 0.68748773 -0.09845335 0.00000000 0.00000000 0.00000000
6 -0.09845335 -0.68748773 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.18330663 0.00000000 0.00000000
8 -2.61932124 0.37510627 0.00000000 0.00000000 0.00000000
9 0.37510627 2.61932124 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.49332546 0.00000000 0.00000000
11 0.52936808 -0.07580944 0.00000000 0.00000000 0.00000000
12 -0.07580944 -0.52936808 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.97203335 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.04402926 -0.12725536 -0.00001035
15 0.00000000 0.00000000 0.00000000 0.00001195 -0.14694183
16 0.01525534 -0.00218468 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.04402926 0.12725536 0.00001035
18 -0.00218468 -0.01525534 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.07535017 0.00000000 0.00000000
20 0.00000000 0.00000000 0.27037848 0.93423881 0.00007599
21 0.00000000 0.00000000 0.00000000 -0.00008774 1.07876606
22 -0.10242892 0.01466858 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.27037848 -0.93423881 -0.00007599
24 0.01466858 0.10242892 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.55703542 0.00000000 0.00000000
26 1.01349932 -0.14514064 0.00000000 0.00000000 0.00000000
27 -0.06490887 -0.45325068 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.78253445 -0.00001087 -0.00000000
29 0.45325068 -0.06490887 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001255
31 0.45198879 -0.06472816 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
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57 0.00185906 -0.00054039 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
59 -0.00054039 -0.00185906 0.00000000 0.00000000 0.00000000
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61 -4.76006383 1.38364091 0.00000000 0.00000000 0.00000000
62 0.61878302 2.12876526 0.00000000 0.00000000 0.00000000
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66 -2.12925583 0.61892562 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -2.16935056 -0.03745544 -0.00143243
69 0.61892562 2.12925583 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.86315360 -0.09652260 -0.01558113
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.01267654 -0.72853362 0.07147186 -0.03997098 0.17169146
2 0.00122687 -0.01979179 0.00225232 0.36540494 0.09254415
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19 -0.00004145 -0.00884759 -0.00301542 0.02533496 0.01140532
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56 57 58 59 60
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55 0.00001018 -0.00130318 0.00000000 0.00000000 0.08140519
56 0.00150478 0.00001176 0.00000000 0.00000000 0.00000000
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58 -0.00001018 0.00130318 0.00000000 0.00000000 0.08140519
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.22416369
61 0.00000000 0.00000000 0.00751718 -0.01465409 0.00000000
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65 -0.00000957 -0.00000007 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00345547 -0.00673614 0.00000000
67 0.00000000 0.00000000 0.01465409 0.00751718 0.00000000
68 0.00000006 -0.00000829 0.00000000 0.00000000 0.05841579
69 0.00000000 0.00000000 0.00673614 0.00345547 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.13596281
61 62 63 64 65
1 5.04144023 0.00000000 -0.00000000 13.10325848 4.84219127
2 -1.21826687 0.00000000 0.00000000 -2.91488024 -1.08403733
3 -3.22584929 0.00000000 0.00000000 -8.69727173 -3.22077659
4 -1.38482132 0.00000000 0.00000000 -3.42897775 -1.30690081
5 0.00000000 -0.24450460 0.10329937 0.00000000 0.00000000
6 0.00000000 0.10329937 0.24450460 0.00000000 0.00000000
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8 0.00000000 1.72374187 -0.72825396 0.00000000 0.00000000
9 0.00000000 -0.72825396 -1.72374187 0.00000000 0.00000000
10 0.33689012 0.00000000 0.00000000 1.21942076 -3.15564268
11 0.00000000 -0.11516154 0.04865395 0.00000000 0.00000000
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17 -0.16506745 0.00000000 0.00000000 -0.53152546 -0.21138547
18 0.00000000 0.00348213 0.00824204 0.00000000 0.00000000
19 -0.20377572 0.00000000 0.00000000 -0.54113270 -0.15056478
20 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
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23 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
24 0.00000000 -0.00285642 -0.00676101 0.00000000 0.00000000
25 0.32340372 0.00000000 0.00000000 0.86562603 0.29087190
26 0.00000000 -0.98051676 0.41425298 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.43669157 0.18449535 0.00000000 0.00000000
32 0.00000000 0.41425298 0.98051676 0.00000000 0.00000000
33 -0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
34 0.00000000 0.18449535 0.43669157 0.00000000 0.00000000
35 -0.20188243 0.00000000 0.00000000 -0.69876499 1.80759099
36 14.05921717 0.00000000 0.00000000 -4.82827069 -0.26694549
37 -3.19602812 0.00000000 0.00000000 0.99976874 0.05399548
38 -9.27703967 0.00000000 0.00000000 3.31987293 0.14592258
39 -3.72620927 0.00000000 0.00000000 1.21186022 0.08261094
40 0.00000000 -1.23132800 0.52021681 0.00000000 0.00000000
41 0.00000000 0.52021681 1.23132800 0.00000000 0.00000000
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45 -0.56820526 0.00000000 0.00000000 -2.44714304 8.01451154
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47 0.00000000 0.25398288 0.60116518 0.00000000 0.00000000
48 0.03239674 0.00000000 0.00000000 0.18416948 -0.60114311
49 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00148994 -0.00062948 0.00000000 0.00000000
52 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
53 0.00000000 -0.00062948 -0.00148994 0.00000000 0.00000000
54 -0.56360101 0.00000000 0.00000000 0.19408606 0.01669351
55 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00123785 0.00052297 0.00000000 0.00000000
58 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
59 0.00000000 0.00052297 0.00123785 0.00000000 0.00000000
60 0.92385939 0.00000000 0.00000000 -0.32679591 -0.01343636
61 0.00000000 -4.56966000 1.93060982 0.00000000 0.00000000
62 0.00000000 0.86339496 2.04361408 0.00000000 0.00000000
63 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
64 0.00000000 -2.04361408 0.86339496 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -2.04327151 0.86325023 0.00000000 0.00000000
67 0.00000000 1.93060982 4.56966000 0.00000000 0.00000000
68 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
69 0.00000000 0.86325023 2.04327151 0.00000000 0.00000000
70 0.32808143 0.00000000 0.00000000 1.37437483 -4.47640477
66 67 68 69 70
1 0.00000000 0.00000000 0.34517027 53.02395183 55.39249350
2 0.00000000 0.00000000 -0.04425311 -25.76509040 -26.76812831
3 0.00000000 0.00000000 -0.31336202 -31.12874548 -32.82667327
4 0.00000000 0.00000000 -0.00744940 -14.97782581 -15.46368834
5 -0.48485375 -1.24295007 0.00000000 0.00000000 0.00000000
6 -1.24295007 0.48485375 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.39955988 0.05902929 -0.01055348
8 3.21405829 8.23942052 0.00000000 0.00000000 0.00000000
9 8.23942052 -3.21405829 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -8.79018812 -0.21220002 0.03069807
11 -0.23905309 -0.61282613 0.00000000 0.00000000 0.00000000
12 -0.61282613 0.23905309 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00085143 0.00218270 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00122186 3.45366638 3.57048037
18 0.00218270 -0.00085143 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.05664458 3.43380322 3.58726746
20 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00070357 -0.00180364 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
24 -0.00180364 0.00070357 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.06205970 3.19259331 3.37196774
26 -1.80146552 -4.61815892 0.00000000 0.00000000 0.00000000
27 -2.06530346 0.80563987 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
29 -0.80563987 -2.06530346 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.80582553 -2.06577940 0.00000000 0.00000000 0.00000000
32 -4.61815892 1.80146552 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
34 -2.06577940 0.80582553 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 4.86315360 0.09652260 -0.01558113
36 0.00000000 0.00000000 0.23550406 54.48756705 -53.94990843
37 0.00000000 0.00000000 -0.07964440 -26.47291077 26.06791116
38 0.00000000 0.00000000 -0.09939044 -31.99702097 31.98033530
39 0.00000000 0.00000000 -0.14764417 -15.38619481 15.05614325
40 0.12229326 0.31350569 0.00000000 0.00000000 0.00000000
41 0.31350569 -0.12229326 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.75216921 -0.05868378 -0.01213730
43 -0.76921629 -1.97192954 0.00000000 0.00000000 0.00000000
44 -1.97192954 0.76921629 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -4.39936110 0.21114810 0.03641042
46 0.06188834 0.15865426 0.00000000 0.00000000 0.00000000
47 0.15865426 -0.06188834 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.42683471 -0.03102207 0.01055992
49 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00314181 0.00805420 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
53 0.00805420 -0.00314181 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.05099767 3.52879225 -3.49405964
55 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00262746 -0.00673565 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
59 -0.00673565 0.00262746 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.03090403 3.28206289 -3.28543825
61 0.42583445 1.09165073 0.00000000 0.00000000 0.00000000
62 0.48820105 -0.19043895 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
64 0.19043895 0.48820105 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.19115041 0.49002490 0.00000000 0.00000000 0.00000000
67 1.09165073 -0.42583445 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
69 0.49002490 -0.19115041 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 2.38934140 -0.09600106 -0.01818224
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49990859
2 0.04807575
3 0.25311610
4 0.35842477
5 0.42799335
6 0.47336949
7 0.47336949
8 0.54966432
9 0.54966432
10 0.66818082
11 1.11613319
12 1.22698710
13 1.79938265
14 1.81788539
15 1.81788539
16 1.90147419
17 1.90147419
18 1.94613660
19 2.06806851
20 2.06806851
21 2.06968923
22 2.06968923
23 2.09475626
24 2.11279748
25 2.11279748
26 2.11430455
27 2.11430455
28 2.21980377
29 3.04707131
30 3.15069066
31 4.42383043
32 4.42383043
33 4.45035025
34 4.48854140
35 4.48854140
36 4.59105589
37 6.05486689
38 6.05486689
39 6.05486779
40 6.05486779
41 6.05492270
42 6.05492270
43 6.05679034
44 6.08652993
45 6.08652993
46 6.08653368
47 6.08653368
48 6.08657554
49 6.08657554
50 6.08841369
51 8.12064983
52 8.12064983
53 8.12077796
54 8.12077796
55 8.12617589
56 8.16474152
57 8.16474152
58 8.16504429
59 8.16504429
60 8.18198192
61 9.63349960
62 9.69841839
63 9.69841839
64 9.71101899
65 9.72366713
66 9.74600212
67 9.74600212
68 9.78691239
69 22.23432836
70 22.67973874
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49990859
2 0.04807575
3 0.25311610
4 0.35842477
5 0.42799335
6 0.47336949
7 0.47336949
8 0.54966432
9 0.54966432
10 0.66818082
11 1.11613319
12 1.22698710
13 1.79938265
14 1.81788539
15 1.81788539
16 1.90147419
17 1.90147419
18 1.94613660
19 2.06806851
20 2.06806851
21 2.06968923
22 2.06968923
23 2.09475626
24 2.11279748
25 2.11279748
26 2.11430455
27 2.11430455
28 2.21980377
29 3.04707131
30 3.15069066
31 4.42383043
32 4.42383043
33 4.45035025
34 4.48854140
35 4.48854140
36 4.59105589
37 6.05486689
38 6.05486689
39 6.05486779
40 6.05486779
41 6.05492270
42 6.05492270
43 6.05679034
44 6.08652993
45 6.08652993
46 6.08653368
47 6.08653368
48 6.08657554
49 6.08657554
50 6.08841369
51 8.12064983
52 8.12064983
53 8.12077796
54 8.12077796
55 8.12617589
56 8.16474152
57 8.16474152
58 8.16504429
59 8.16504429
60 8.18198192
61 9.63349960
62 9.69841839
63 9.69841839
64 9.71101899
65 9.72366713
66 9.74600212
67 9.74600212
68 9.78691239
69 22.23432836
70 22.67973874
Total CPU time for UHF = 1.481 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.848 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.366132 | 9.962965 |
| 2 | 0.367434 | 9.998391 |
| 3 | 0.475966 | 12.951704 |
| 4 | 0.479836 | 13.056995 |
| 5 | 0.585071 | 15.920588 |
| 6 | 0.593165 | 16.140854 |
| 7 | 0.593165 | 16.140854 |
| 8 | 0.601658 | 16.371945 |
| 9 | 0.603539 | 16.423135 |
| 10 | 0.603539 | 16.423135 |
| 11 | 0.705018 | 19.184514 |
| 12 | 0.705845 | 19.207027 |
| 13 | 0.875106 | 23.812857 |
| 14 | 0.875106 | 23.812857 |
| 15 | 0.875656 | 23.827823 |
| 16 | 0.875656 | 23.827823 |
| 17 | 0.928313 | 25.260693 |
| 18 | 0.931564 | 25.349149 |
| 19 | 1.220863 | 33.221373 |
| 20 | 1.221545 | 33.239924 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.611468 0.373894 0.091588
3 -0.000000 0.000000 0.412962 0.170538 0.054113
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 -1.125580 1.266930 0.494163
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 0.023246 1.337626 -0.000000 1.789783 0.720136
10 -1.337626 0.023246 -0.000000 1.789783 0.720136
11 0.000000 -0.000000 -0.133073 0.017708 0.008323
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 -0.000210 -0.004143 -0.000000 0.000017 0.000010
14 0.004143 -0.000210 0.000000 0.000017 0.000010
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 0.217316 0.047226 0.029330
19 0.000000 -0.000000 0.000470 0.000000 0.000000
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.962965 eV f = 0.0000 <S**2> = 0.2477
-------------------------------------------------------------
1A -> 2A = -0.691329
1A -> 3A = 0.114850
1B -> 2B = 0.691329
1B -> 3B = 0.114850
-------------------------------------------------------------
Excitation n. 2: 9.998391 eV f = 0.0916 <S**2> = 0.2694
-------------------------------------------------------------
1A -> 2A = 0.692979
1A -> 5A = 0.113999
1B -> 2B = 0.692979
1B -> 5B = 0.113999
-------------------------------------------------------------
Excitation n. 3: 12.951704 eV f = 0.0541 <S**2> = 0.9759
-------------------------------------------------------------
1A -> 3A = -0.693470
1A -> 5A = -0.104176
1B -> 3B = 0.693470
1B -> 5B = -0.104176
-------------------------------------------------------------
Excitation n. 4: 13.056995 eV f = 0.0000 <S**2> = 0.9771
-------------------------------------------------------------
1A -> 2A = 0.106091
1A -> 3A = 0.692003
1B -> 2B = -0.106091
1B -> 3B = 0.692003
-------------------------------------------------------------
Excitation n. 5: 15.920588 eV f = 0.4942 <S**2> = 0.9378
-------------------------------------------------------------
1A -> 2A = -0.113292
1A -> 4A = -0.287266
1A -> 5A = 0.596813
1A -> 10A = -0.198682
1B -> 2B = -0.113292
1B -> 4B = -0.287266
1B -> 5B = 0.596813
1B -> 10B = 0.198682
-------------------------------------------------------------
Excitation n. 6: 16.140854 eV f = 0.0000 <S**2> = 1.0104
-------------------------------------------------------------
1A -> 6A = -0.298816
1A -> 7A = -0.626012
1A -> 8A = 0.131682
1B -> 6B = 0.627120
1B -> 7B = 0.296483
1B -> 9B = -0.132104
-------------------------------------------------------------
Excitation n. 7: 16.140854 eV f = 0.0000 <S**2> = 1.0104
-------------------------------------------------------------
1A -> 6A = -0.626012
1A -> 7A = 0.298816
1A -> 9A = -0.131682
1B -> 6B = -0.296483
1B -> 7B = 0.627120
1B -> 8B = -0.132104
-------------------------------------------------------------
Excitation n. 8: 16.371945 eV f = 0.0000 <S**2> = 0.8733
-------------------------------------------------------------
1A -> 4A = 0.308908
1A -> 5A = -0.593074
1A -> 10A = 0.201093
1B -> 4B = -0.308908
1B -> 5B = 0.593074
1B -> 10B = 0.201093
-------------------------------------------------------------
Excitation n. 9: 16.423135 eV f = 0.7201 <S**2> = 0.9920
-------------------------------------------------------------
1A -> 6A = 0.628410
1A -> 7A = -0.288200
1A -> 9A = 0.143547
1B -> 6B = -0.285859
1B -> 7B = 0.629478
1B -> 8B = -0.143664
-------------------------------------------------------------
Excitation n. 10: 16.423135 eV f = 0.7201 <S**2> = 0.9920
-------------------------------------------------------------
1A -> 6A = -0.288200
1A -> 7A = -0.628410
1A -> 8A = 0.143547
1B -> 6B = -0.629478
1B -> 7B = -0.285859
1B -> 9B = 0.143664
-------------------------------------------------------------
Excitation n. 11: 19.184514 eV f = 0.0083 <S**2> = 0.8851
-------------------------------------------------------------
1A -> 4A = 0.643033
1A -> 5A = 0.287466
1B -> 4B = 0.643033
1B -> 5B = 0.287466
-------------------------------------------------------------
Excitation n. 12: 19.207027 eV f = 0.0000 <S**2> = 0.8849
-------------------------------------------------------------
1A -> 4A = -0.632634
1A -> 5A = -0.309609
1B -> 4B = 0.632634
1B -> 5B = 0.309609
-------------------------------------------------------------
Excitation n. 13: 23.812857 eV f = 0.0000 <S**2> = 1.0079
-------------------------------------------------------------
1A -> 6A = 0.133368
1A -> 9A = -0.691224
1B -> 7B = 0.133575
1B -> 8B = 0.688220
-------------------------------------------------------------
Excitation n. 14: 23.812857 eV f = 0.0000 <S**2> = 1.0079
-------------------------------------------------------------
1A -> 7A = -0.133368
1A -> 8A = -0.691224
1B -> 6B = -0.133575
1B -> 9B = -0.688220
-------------------------------------------------------------
Excitation n. 15: 23.827823 eV f = 0.0000 <S**2> = 0.9897
-------------------------------------------------------------
1A -> 6A = -0.132004
1A -> 8A = -0.163589
1A -> 9A = 0.674890
1B -> 7B = 0.132057
1B -> 8B = 0.641604
1B -> 9B = 0.265672
-------------------------------------------------------------
Excitation n. 16: 23.827823 eV f = 0.0000 <S**2> = 0.9897
-------------------------------------------------------------
1A -> 7A = 0.132004
1A -> 8A = 0.674890
1A -> 9A = 0.163589
1B -> 6B = -0.132057
1B -> 8B = 0.265672
1B -> 9B = -0.641604
-------------------------------------------------------------
Excitation n. 17: 25.260693 eV f = 0.0000 <S**2> = 1.0386
-------------------------------------------------------------
1A -> 5A = -0.193694
1A -> 10A = -0.674537
1B -> 5B = 0.193694
1B -> 10B = -0.674537
-------------------------------------------------------------
Excitation n. 18: 25.349149 eV f = 0.0293 <S**2> = 0.9458
-------------------------------------------------------------
1A -> 5A = 0.191872
1A -> 10A = 0.675414
1B -> 5B = 0.191872
1B -> 10B = -0.675414
-------------------------------------------------------------
Excitation n. 19: 33.221373 eV f = 0.0000 <S**2> = 1.0116
-------------------------------------------------------------
1A -> 11A = -0.690398
1A -> 12A = 0.134668
1B -> 11B = -0.690398
1B -> 12B = 0.134668
-------------------------------------------------------------
Excitation n. 20: 33.239924 eV f = 0.0000 <S**2> = 0.9894
-------------------------------------------------------------
1A -> 11A = 0.689228
1A -> 12A = -0.140561
1B -> 11B = -0.689228
1B -> 12B = 0.140561
Thomas-Reiche-Kuhn sum rule = 2.117809
Total CPU time for CIS = 0.010 seconds
Total CPU time for QuAcK = 18.320 seconds
Reference in New Issue Copy Permalink