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sfBSE/output/H2/CIS/h2_cis_quack_35.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000102 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.568639 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 4.1573974760
------------------
Nuclear repulsion energy = 0.2405350958
------------------
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 = 1.123 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8813833684 | -0.4558012228 | 1.000000 |
| 2 | -0.9153053824 | -0.4307138376 | 0.041199 |
| 3 | -0.9380904244 | -0.4550892892 | 0.053888 |
| 4 | -0.9675890792 | -0.5049561799 | 0.052724 |
| 5 | -0.9892398860 | -0.5536490824 | 0.036830 |
| 6 | -0.9984006744 | -0.5852343715 | 0.020502 |
| 7 | -1.0011590155 | -0.6021257835 | 0.010251 |
| 8 | -1.0018629896 | -0.6105482815 | 0.004912 |
| 9 | -1.0020299610 | -0.6146445733 | 0.002319 |
| 10 | -1.0020683135 | -0.6166151666 | 0.001091 |
| 11 | -1.0020769983 | -0.6175574764 | 0.000513 |
| 12 | -1.0020789524 | -0.6180064001 | 0.000242 |
| 13 | -1.0020793908 | -0.6182197557 | 0.000114 |
| 14 | -1.0020794890 | -0.6183209949 | 0.000054 |
| 15 | -1.0020795110 | -0.6183689837 | 0.000025 |
| 16 | -1.0020795159 | -0.6183917153 | 0.000012 |
| 17 | -1.0020795170 | -0.6184024781 | 0.000006 |
| 18 | -1.0020795172 | -0.6184075724 | 0.000003 |
| 19 | -1.0020795173 | -0.6184099831 | 0.000001 |
| 20 | -1.0020795173 | -0.6184111238 | 0.000001 |
| 21 | -1.0020795173 | -0.6184116635 | 0.000000 |
| 22 | -1.0020795173 | -0.6184119188 | 0.000000 |
| 23 | -1.0020795173 | -0.6184120396 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4866167368 au
One-electron a energy: -0.7433083684 au
One-electron b energy: -0.7433083684 au
Kinetic energy: 0.9858573583 au
Kinetic a energy: 0.4929286791 au
Kinetic b energy: 0.4929286791 au
Potential energy: -2.4724740951 au
Potential a energy: -1.2362370475 au
Potential b energy: -1.2362370475 au
-------------------------------------------------
Two-electron energy: 0.2440021237 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2440021237 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8624141633 au
Hartree aa energy: 0.3092060198 au
Hartree ab energy: 0.2440021237 au
Hartree bb energy: 0.3092060198 au
Exchange energy: -0.6184120396 au
Exchange a energy: -0.3092060198 au
Exchange b energy: -0.3092060198 au
-------------------------------------------------
Electronic energy: -1.2426146131 au
Nuclear repulsion: 0.2405350958 au
UHF energy: -1.0020795173 au
-------------------------------------------------
UHF HOMO a energy: -13.586814 eV
UHF LUMO a energy: 1.499625 eV
UHF HOMOa-LUMOa gap: 15.086440 eV
-------------------------------------------------
UHF HOMO b energy: -13.586814 eV
UHF LUMO b energy: 1.499625 eV
UHF HOMOb-LUMOb gap : 15.086440 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.187091
<S**2> (exact) : 0.000000
<S**2> : 0.945842
-------------------------------------------------
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 1.00353335 0.17023035 -0.10770070 -0.09784429 0.00000000
2 -0.00606363 0.00492305 -0.24888954 0.03739067 0.00000000
3 -0.00581103 0.02485222 2.66732221 -0.23700779 0.00000000
4 -0.00185718 0.18102398 -2.18441276 0.61079397 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33646687
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.50858580
7 0.00062739 0.00007573 0.04456851 0.12055292 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.21434197
9 0.00000000 0.00000000 0.00000000 0.00000000 1.83553610
10 -0.00220868 -0.00852641 -0.15378501 -0.43505563 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.68384162
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.03365939
13 0.00270048 -0.01532097 0.09980031 0.27067616 0.00000000
14 0.00076858 -0.00050779 -0.02488197 -0.00003273 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00062520
17 0.00076858 -0.00050779 -0.02488197 -0.00003273 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00094502
19 0.00064706 -0.00026661 -0.02214933 0.00157784 0.00000000
20 0.00043511 -0.00089646 -0.27544868 0.02148692 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00421817
23 0.00043511 -0.00089646 -0.27544868 0.02148692 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00637596
25 0.00113552 -0.00270202 -0.28444957 0.02377884 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.49002058
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.33124645
28 0.00034762 0.00131996 0.02968099 0.08112116 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.21914386
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.21923258
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.74068959
33 0.00034762 0.00131996 0.02968099 0.08112116 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.33138056
35 0.00088142 0.00154573 0.06375813 0.17532667 0.00000000
36 0.05913767 -0.74170525 -0.01454619 0.00007417 0.00000000
37 -0.00548134 -0.02079051 -0.01003130 -0.36196267 0.00000000
38 -0.01708104 0.77723968 0.20930411 3.02702865 0.00000000
39 -0.00948024 -0.93999395 0.29349043 -2.08065055 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.21521138
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.32530231
42 -0.00057943 0.00502468 -0.07615205 -0.05995101 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.78337554
44 0.00000000 0.00000000 0.00000000 0.00000000 1.18410967
45 -0.00052547 -0.01989478 0.27909450 0.21186370 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.40417924
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.61093630
48 -0.00482338 0.00904699 -0.15991728 -0.11417558 0.00000000
49 0.00028661 -0.00887691 -0.00353341 -0.02624327 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00121355
52 0.00028661 -0.00887691 -0.00353341 -0.02624327 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183435
54 0.00025681 -0.00825838 -0.00203770 -0.02283087 0.00000000
55 0.00019399 -0.07685198 -0.02337038 -0.31956853 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00734703
58 0.00019399 -0.07685198 -0.02337038 -0.31956853 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01110539
60 0.00155208 -0.07922261 -0.02383951 -0.33223765 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.31484665
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.21283154
63 -0.00012006 0.00330672 -0.05243853 -0.03997560 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.14080370
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.14095289
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.47590580
68 -0.00012006 0.00330672 -0.05243853 -0.03997560 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.21305705
70 -0.00029253 0.00765800 -0.11156621 -0.08643950 0.00000000
6 7 8 9 10
1 0.00000000 -0.06264226 0.00000000 0.00000000 0.35724460
2 0.00000000 0.05260082 0.00000000 0.00000000 0.09160429
3 0.00000000 -0.37355679 0.00000000 0.00000000 -0.83991051
4 0.00000000 0.21491715 0.00000000 0.00000000 0.80361227
5 0.50858580 0.00000000 -0.09150093 -0.37267861 0.00000000
6 -0.33646687 0.00000000 0.37267861 -0.09150093 0.00000000
7 0.00000000 0.45974680 0.00000000 0.00000000 0.57965166
8 -1.83553610 0.00000000 0.33013158 1.34460900 0.00000000
9 1.21434197 0.00000000 -1.34460900 0.33013158 0.00000000
10 0.00000000 -1.64243265 0.00000000 0.00000000 -2.11748986
11 1.03365939 0.00000000 -0.20026477 -0.81566812 0.00000000
12 -0.68384162 0.00000000 0.81566812 -0.20026477 0.00000000
13 0.00000000 0.97018601 0.00000000 0.00000000 1.45763071
14 0.00000000 -0.00073369 0.00000000 0.00000000 0.00753399
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00094502 0.00000000 -0.00086256 -0.00351318 0.00000000
17 0.00000000 -0.00073369 0.00000000 0.00000000 0.00753399
18 0.00062520 0.00000000 0.00351318 -0.00086256 0.00000000
19 0.00000000 0.00898770 0.00000000 0.00000000 0.00748580
20 0.00000000 0.05261455 0.00000000 0.00000000 0.09677494
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00637596 0.00000000 0.00519848 0.02117315 0.00000000
23 0.00000000 0.05261455 0.00000000 0.00000000 0.09677494
24 -0.00421817 0.00000000 -0.02117315 0.00519848 0.00000000
25 0.00000000 0.01323704 0.00000000 0.00000000 0.06917329
26 0.74068959 0.00000000 -0.13254088 -0.53983219 0.00000000
27 -0.21914386 0.00000000 0.24142030 -0.05927408 0.00000000
28 0.00000000 0.30161403 0.00000000 0.00000000 0.36706582
29 0.33124645 0.00000000 -0.05927408 -0.24142030 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.33138056 0.00000000 -0.05910445 -0.24072938 0.00000000
32 -0.49002058 0.00000000 0.53983219 -0.13254088 0.00000000
33 0.00000000 0.30161403 0.00000000 0.00000000 0.36706582
34 -0.21923258 0.00000000 0.24072938 -0.05910445 0.00000000
35 0.00000000 0.66526377 0.00000000 0.00000000 0.83406759
36 0.00000000 -0.13071044 0.00000000 0.00000000 -0.24203583
37 0.00000000 0.11611962 0.00000000 0.00000000 -0.04570286
38 0.00000000 -0.71439717 0.00000000 0.00000000 0.58790852
39 0.00000000 0.32652977 0.00000000 0.00000000 -0.77515746
40 0.32530231 0.00000000 0.16241411 0.66150434 0.00000000
41 -0.21521138 0.00000000 -0.66150434 0.16241411 0.00000000
42 0.00000000 -0.39950907 0.00000000 0.00000000 0.69729941
43 -1.18410967 0.00000000 -0.59157783 -2.40946615 0.00000000
44 0.78337554 0.00000000 2.40946615 -0.59157783 0.00000000
45 0.00000000 1.43906260 0.00000000 0.00000000 -2.56051177
46 0.61093630 0.00000000 0.32563682 1.32630205 0.00000000
47 -0.40417924 0.00000000 -1.32630205 0.32563682 0.00000000
48 0.00000000 -0.76884222 0.00000000 0.00000000 1.64153456
49 0.00000000 0.00142801 0.00000000 0.00000000 -0.00495987
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00183435 0.00000000 -0.00051851 -0.00211188 0.00000000
52 0.00000000 0.00142801 0.00000000 0.00000000 -0.00495987
53 -0.00121355 0.00000000 0.00211188 -0.00051851 0.00000000
54 0.00000000 0.01099973 0.00000000 0.00000000 -0.00595344
55 0.00000000 0.09012248 0.00000000 0.00000000 -0.06325519
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01110539 0.00000000 0.00296689 0.01208398 0.00000000
58 0.00000000 0.09012248 0.00000000 0.00000000 -0.06325519
59 0.00734703 0.00000000 -0.01208398 0.00296689 0.00000000
60 0.00000000 0.05433895 0.00000000 0.00000000 -0.03918215
61 0.47590580 0.00000000 0.23646059 0.96309184 0.00000000
62 -0.14080370 0.00000000 -0.43070777 0.10574839 0.00000000
63 0.00000000 -0.26450953 0.00000000 0.00000000 0.44544626
64 0.21283154 0.00000000 0.10574839 0.43070777 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.21305705 0.00000000 0.10567166 0.43039523 0.00000000
67 -0.31484665 0.00000000 -0.96309184 0.23646059 0.00000000
68 0.00000000 -0.26450953 0.00000000 0.00000000 0.44544626
69 -0.14095289 0.00000000 -0.43039523 0.10567166 0.00000000
70 0.00000000 -0.58045845 0.00000000 0.00000000 1.00689927
11 12 13 14 15
1 2.67915742 -0.91507585 0.45073836 0.00000000 0.00000000
2 1.24216086 -0.55191299 0.02154479 0.00000000 0.00000000
3 -6.28750080 2.52677404 -0.73855997 0.00000000 0.00000000
4 0.61541688 -0.42001114 -0.02631959 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.73504800 -1.88658769
6 0.00000000 0.00000000 0.00000000 -1.88658769 0.73504800
7 0.05544618 0.24607065 -1.59507371 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.79175940 7.16538097
9 0.00000000 0.00000000 0.00000000 7.16538097 -2.79175940
10 -0.20462027 -0.92332992 5.95943281 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.52192783 -1.33958955
12 0.00000000 0.00000000 0.00000000 -1.33958955 0.52192783
13 -0.00137800 0.39050398 -1.14330297 0.00000000 0.00000000
14 0.05440566 -0.02161505 0.05965768 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00625753 0.01606069
17 0.05440566 -0.02161505 0.05965768 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.01606069 -0.00625753
19 0.05550839 -0.01244936 -0.07786269 0.00000000 0.00000000
20 0.89919430 -0.33973853 -0.17288656 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.04248513 -0.10904312
23 0.89919430 -0.33973853 -0.17288656 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.10904312 0.04248513
25 0.89094115 -0.42957553 0.71203681 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.08630886 -2.78814028
27 0.00000000 0.00000000 0.00000000 -1.24689424 0.48581209
28 0.03800459 0.15526013 -1.07367267 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.48581209 -1.24689424
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.48660528 -1.24893004
32 0.00000000 0.00000000 0.00000000 -2.78814028 1.08630886
33 0.03800459 0.15526013 -1.07367267 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -1.24893004 0.48660528
35 0.08358039 0.35825143 -2.35468382 0.00000000 0.00000000
36 0.97020995 2.75619159 0.58962534 0.00000000 0.00000000
37 0.31423115 1.29788847 0.07265799 0.00000000 0.00000000
38 -1.82786666 -6.43522258 -1.04976288 0.00000000 0.00000000
39 -0.00061093 0.63927555 0.12880554 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.24255568 -0.62254785
41 0.00000000 0.00000000 0.00000000 -0.62254785 0.24255568
42 -0.23304031 0.08250540 1.12605967 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.91526010 2.34912339
44 0.00000000 0.00000000 0.00000000 2.34912339 -0.91526010
45 0.86723579 -0.31514238 -4.14124915 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.13547114 -0.34770272
47 0.00000000 0.00000000 0.00000000 -0.34770272 0.13547114
48 -0.36190991 0.20881195 0.67161839 0.00000000 0.00000000
49 0.01789531 0.05745370 0.06092713 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.01151331 -0.02955026
52 0.01789531 0.05745370 0.06092713 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.02955026 0.01151331
54 0.02381027 0.05544962 -0.07178637 0.00000000 0.00000000
55 0.28767155 0.95231166 -0.10803743 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.07746216 0.19881581
58 0.28767155 0.95231166 -0.10803743 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.19881581 -0.07746216
60 0.22892596 0.98177957 0.70230757 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.35957915 -0.92290246
62 0.00000000 0.00000000 0.00000000 -0.41273453 0.16080869
63 -0.14829309 0.04865983 0.77020308 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.16080869 -0.41273453
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.16186268 -0.41543972
67 0.00000000 0.00000000 0.00000000 -0.92290246 0.35957915
68 -0.14829309 0.04865983 0.77020308 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.41543972 0.16186268
70 -0.34009480 0.11769700 1.66564793 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.30565112 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.05453616 0.00000000 0.00000000
3 0.00000000 0.00000000 0.60363418 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.44270562 0.00000000 0.00000000
5 0.07159483 -0.84552963 0.00000000 -0.09366222 -0.32275253
6 0.84552963 0.07159483 0.00000000 -0.32275253 0.09366222
7 0.00000000 0.00000000 -1.52246050 0.00000000 0.00000000
8 -0.27225409 3.21530051 0.00000000 0.35561127 1.22540806
9 -3.21530051 -0.27225409 0.00000000 1.22540806 -0.35561127
10 0.00000000 0.00000000 5.88889317 0.00000000 0.00000000
11 0.05895391 -0.69624123 0.00000000 -0.07363526 -0.25374124
12 0.69624123 0.05895391 0.00000000 -0.25374124 0.07363526
13 0.00000000 0.00000000 -1.50804497 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.01603488 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00394525 -0.04659308 0.00000000 -0.02962532 -0.10208650
17 0.00000000 0.00000000 -0.01603488 0.00000000 0.00000000
18 0.04659308 0.00394525 0.00000000 -0.10208650 0.02962532
19 0.00000000 0.00000000 0.01151192 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.01731758 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.02792931 0.32984304 0.00000000 0.20841672 0.71818737
23 0.00000000 0.00000000 -0.01731758 0.00000000 0.00000000
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24 -0.02467897 -0.00086194 0.00000000 0.00000000 0.00000000
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26 0.06734264 -1.92813574 0.00000000 0.00000000 0.00000000
27 -0.86228852 -0.03011654 0.00000000 0.00000000 0.00000000
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31 0.03043234 -0.87133017 0.00000000 0.00000000 0.00000000
32 -1.92813574 -0.06734264 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.70395093 0.01991957 0.06755572
34 -0.87133017 -0.03043234 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.75814131 0.01678936 0.14329786
36 0.00000000 0.00000000 -0.90826583 53.41188899 55.54260264
37 0.00000000 0.00000000 0.13470759 -25.90686356 -26.79386531
38 0.00000000 0.00000000 0.52851403 -31.44560524 -33.01290929
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42 0.00000000 0.00000000 -1.32453206 0.00671299 0.06881670
43 0.29861507 -8.54986368 0.00000000 0.00000000 0.00000000
44 -8.54986368 -0.29861507 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 7.84122454 0.00966965 -0.28735119
46 -0.02287353 0.65490859 0.00000000 0.00000000 0.00000000
47 0.65490859 0.02287353 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.73981057 -0.01917903 0.10119382
49 0.00000000 0.00000000 0.05960017 3.45743757 3.57622272
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00054569 0.01562395 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.05960017 3.45743757 3.57622272
53 0.01562395 0.00054569 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.10688680 3.47781560 3.58897540
55 0.00000000 0.00000000 -0.04289419 3.22955364 3.42540554
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00056700 -0.01623422 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.04289419 3.22955364 3.42540554
59 -0.01623422 -0.00056700 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.04524263 3.24542344 3.35074718
61 -0.16681442 4.77618431 0.00000000 0.00000000 0.00000000
62 2.13597456 0.07460168 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.92869929 -0.02109076 0.06724656
64 -0.07460168 2.13597456 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.07480261 2.14172756 0.00000000 0.00000000 0.00000000
67 4.77618431 0.16681442 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.92869929 -0.02109076 0.06724656
69 2.14172756 0.07480261 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.26846202 -0.01926117 0.14302265
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.05913767 -0.74170525 0.01454619 0.00007417 0.00000000
2 -0.00548134 -0.02079051 0.01003130 -0.36196267 0.00000000
3 -0.01708104 0.77723968 -0.20930411 3.02702865 0.00000000
4 -0.00948024 -0.93999395 -0.29349043 -2.08065055 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.10783002
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.37484692
7 0.00057943 -0.00502468 -0.07615205 0.05995101 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.39250433
9 0.00000000 0.00000000 0.00000000 0.00000000 1.36445348
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.20251092
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.70398391
13 0.00482338 -0.00904699 -0.15991728 0.11417558 0.00000000
14 0.00028661 -0.00887691 0.00353341 -0.02624327 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00060804
17 0.00028661 -0.00887691 0.00353341 -0.02624327 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00211372
19 0.00025681 -0.00825838 0.00203770 -0.02283087 0.00000000
20 0.00019399 -0.07685198 0.02337038 -0.31956853 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00368117
23 0.00019399 -0.07685198 0.02337038 -0.31956853 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01279678
25 0.00155208 -0.07922261 0.02383951 -0.33223765 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.15775151
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.24524649
28 0.00012006 -0.00330672 -0.05243853 0.03997560 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.07054862
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.07062337
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.54838782
33 0.00012006 -0.00330672 -0.05243853 0.03997560 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.24550634
35 0.00029253 -0.00765800 -0.11156621 0.08643950 0.00000000
36 1.00353335 0.17023035 0.10770070 -0.09784429 0.00000000
37 -0.00606363 0.00492305 0.24888954 0.03739067 0.00000000
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48 -0.00270048 0.01532097 0.09980031 -0.27067616 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00031325
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53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00108895
54 0.00064706 -0.00026661 0.02214933 0.00157784 0.00000000
55 0.00043511 -0.00089646 0.27544868 0.02148692 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211348
58 0.00043511 -0.00089646 0.27544868 0.02148692 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00734704
60 0.00113552 -0.00270202 0.28444957 0.02377884 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.24552107
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.38169638
63 -0.00034762 -0.00131996 0.02968099 -0.08112116 0.00000000
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68 -0.00034762 -0.00131996 0.02968099 -0.08112116 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.38185091
70 -0.00088142 -0.00154573 0.06375813 -0.17532667 0.00000000
6 7 8 9 10
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2 0.00000000 -0.11611962 0.00000000 0.00000000 0.04570286
3 0.00000000 0.71439717 0.00000000 0.00000000 -0.58790852
4 0.00000000 -0.32652977 0.00000000 0.00000000 0.77515746
5 -0.37484692 0.00000000 -0.04274740 0.67980806 0.00000000
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7 0.00000000 -0.39950907 0.00000000 0.00000000 0.69729941
8 1.36445348 0.00000000 0.15570332 -2.47613569 0.00000000
9 0.39250433 0.00000000 -2.47613569 -0.15570332 0.00000000
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24 -0.00368117 0.00000000 -0.01241834 -0.00078088 0.00000000
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26 -0.54838782 0.00000000 -0.06223644 0.98974044 0.00000000
27 -0.07054862 0.00000000 0.44262538 0.02783298 0.00000000
28 0.00000000 -0.26450953 0.00000000 0.00000000 0.44544626
29 -0.24524649 0.00000000 -0.02783298 0.44262538 0.00000000
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31 -0.24550634 0.00000000 -0.02781279 0.44230420 0.00000000
32 -0.15775151 0.00000000 0.98974044 0.06223644 0.00000000
33 0.00000000 -0.26450953 0.00000000 0.00000000 0.44544626
34 -0.07062337 0.00000000 0.44230420 0.02781279 0.00000000
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37 0.00000000 -0.05260082 0.00000000 0.00000000 -0.09160429
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39 0.00000000 -0.21491715 0.00000000 0.00000000 -0.80361227
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41 -0.16858415 0.00000000 -0.38299057 -0.02408305 0.00000000
42 0.00000000 0.45974680 0.00000000 0.00000000 0.57965166
43 2.11509430 0.00000000 -0.08689065 1.38181411 0.00000000
44 0.60843677 0.00000000 1.38181411 0.08689065 0.00000000
45 0.00000000 -1.64243265 0.00000000 0.00000000 -2.11748986
46 -1.19108913 0.00000000 0.05270970 -0.83823753 0.00000000
47 -0.34263362 0.00000000 -0.83823753 -0.05270970 0.00000000
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51 -0.00108895 0.00000000 -0.00022703 0.00361039 0.00000000
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53 -0.00031325 0.00000000 0.00361039 0.00022703 0.00000000
54 0.00000000 -0.00898770 0.00000000 0.00000000 -0.00748580
55 0.00000000 -0.05261455 0.00000000 0.00000000 -0.09677494
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57 0.00734704 0.00000000 0.00136824 -0.02175901 0.00000000
58 0.00000000 -0.05261455 0.00000000 0.00000000 -0.09677494
59 0.00211348 0.00000000 -0.02175901 -0.00136824 0.00000000
60 0.00000000 -0.01323704 0.00000000 0.00000000 -0.06917329
61 -0.85349906 0.00000000 0.03488477 -0.55476926 0.00000000
62 -0.10980036 0.00000000 -0.24810036 -0.01560094 0.00000000
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69 -0.10984481 0.00000000 -0.24739032 -0.01555629 0.00000000
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11 12 13 14 15
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2 -0.31423115 -1.29788847 -0.07265799 0.00000000 0.00000000
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16 17 18 19 20
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64 -0.06659194 0.86024067 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.06729020 0.86926085 0.00000000 0.00000000 0.00000000
67 1.92355661 0.14890411 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.70395093 -0.01991957 0.06755572
69 0.86926085 0.06729020 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.75814131 -0.01678937 0.14329786
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49930622
2 0.05511022
3 0.25170146
4 0.35084713
5 0.44802679
6 0.44802679
7 0.48056438
8 0.58589027
9 0.58589027
10 0.80901798
11 1.12875385
12 1.23980807
13 1.81471222
14 1.81534902
15 1.81534902
16 1.89201335
17 1.89201335
18 1.95877137
19 2.00816324
20 2.00816324
21 2.06328483
22 2.06400389
23 2.06400389
24 2.11573301
25 2.11573301
26 2.24888584
27 2.24888584
28 2.72593718
29 3.08553149
30 3.15779149
31 4.34983511
32 4.42783896
33 4.42783896
34 4.50329441
35 4.50329441
36 4.75424266
37 6.04542013
38 6.05178294
39 6.05178294
40 6.05397034
41 6.05397034
42 6.05413306
43 6.05413306
44 6.08526461
45 6.08526461
46 6.08528063
47 6.08528063
48 6.09742068
49 6.09742068
50 6.16610601
51 8.05408498
52 8.07297959
53 8.07297959
54 8.11763955
55 8.11763955
56 8.16474526
57 8.16474526
58 8.24453061
59 8.24453061
60 8.62205777
61 9.62899557
62 9.67302840
63 9.69693826
64 9.69693826
65 9.72245814
66 9.75419593
67 9.75419593
68 9.93028605
69 22.22084171
70 22.97096437
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49930622
2 0.05511022
3 0.25170146
4 0.35084713
5 0.44802679
6 0.44802679
7 0.48056438
8 0.58589027
9 0.58589027
10 0.80901798
11 1.12875385
12 1.23980807
13 1.81471222
14 1.81534902
15 1.81534902
16 1.89201335
17 1.89201335
18 1.95877137
19 2.00816324
20 2.00816324
21 2.06328483
22 2.06400389
23 2.06400389
24 2.11573301
25 2.11573301
26 2.24888584
27 2.24888584
28 2.72593718
29 3.08553149
30 3.15779149
31 4.34983511
32 4.42783896
33 4.42783896
34 4.50329441
35 4.50329441
36 4.75424266
37 6.04542013
38 6.05178294
39 6.05178294
40 6.05397034
41 6.05397034
42 6.05413306
43 6.05413306
44 6.08526461
45 6.08526461
46 6.08528063
47 6.08528063
48 6.09742068
49 6.09742068
50 6.16610601
51 8.05408498
52 8.07297959
53 8.07297959
54 8.11763955
55 8.11763955
56 8.16474526
57 8.16474526
58 8.24453061
59 8.24453061
60 8.62205777
61 9.62899557
62 9.67302840
63 9.69693826
64 9.69693826
65 9.72245814
66 9.75419593
67 9.75419593
68 9.93028605
69 22.22084171
70 22.97096437
Total CPU time for UHF = 1.885 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.141 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.321902 | 8.759412 |
| 2 | 0.336200 | 9.148472 |
| 3 | 0.463335 | 12.607991 |
| 4 | 0.478882 | 13.031042 |
| 5 | 0.574255 | 15.626270 |
| 6 | 0.574255 | 15.626270 |
| 7 | 0.604755 | 16.456231 |
| 8 | 0.604755 | 16.456231 |
| 9 | 0.627026 | 17.062257 |
| 10 | 0.642222 | 17.475745 |
| 11 | 0.659712 | 17.951668 |
| 12 | 0.672169 | 18.290638 |
| 13 | 0.837463 | 22.788529 |
| 14 | 0.837463 | 22.788529 |
| 15 | 0.844116 | 22.969575 |
| 16 | 0.844116 | 22.969575 |
| 17 | 1.019213 | 27.734194 |
| 18 | 1.028599 | 27.989594 |
| 19 | 1.238888 | 33.711861 |
| 20 | 1.243408 | 33.834862 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.005407 1.010843 0.226564
3 0.000000 -0.000000 0.491064 0.241144 0.074487
4 -0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
6 0.000000 0.000000 -0.000000 0.000000 0.000000
7 0.257338 -1.314642 -0.000000 1.794506 0.723492
8 -1.314642 -0.257338 -0.000000 1.794506 0.723492
9 0.000000 0.000000 -0.736628 0.542621 0.226825
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
11 -0.000000 0.000000 0.452382 0.204649 0.090006
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 -0.005984 0.099620 0.000000 0.009960 0.005561
14 0.099620 0.005984 -0.000000 0.009960 0.005561
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 0.217188 0.047171 0.032346
19 0.000000 0.000000 -0.037463 0.001403 0.001159
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.759412 eV f = 0.0000 <S**2> = 0.2256
-------------------------------------------------------------
1A -> 2A = 0.691978
1A -> 4A = -0.101639
1B -> 2B = 0.691978
1B -> 4B = -0.101639
-------------------------------------------------------------
Excitation n. 2: 9.148472 eV f = 0.2266 <S**2> = 0.1823
-------------------------------------------------------------
1A -> 2A = -0.692067
1A -> 7A = 0.107376
1B -> 2B = 0.692067
1B -> 7B = 0.107376
-------------------------------------------------------------
Excitation n. 3: 12.607991 eV f = 0.0745 <S**2> = 1.0621
-------------------------------------------------------------
1A -> 3A = 0.695800
1B -> 3B = 0.695800
-------------------------------------------------------------
Excitation n. 4: 13.031042 eV f = 0.0000 <S**2> = 0.9983
-------------------------------------------------------------
1A -> 3A = 0.699690
1B -> 3B = -0.699690
-------------------------------------------------------------
Excitation n. 5: 15.626270 eV f = 0.0000 <S**2> = 1.1233
-------------------------------------------------------------
1A -> 5A = 0.497923
1A -> 6A = 0.465870
1A -> 8A = -0.183438
1B -> 5B = -0.677578
1B -> 8B = -0.182918
-------------------------------------------------------------
Excitation n. 6: 15.626270 eV f = 0.0000 <S**2> = 1.1233
-------------------------------------------------------------
1A -> 5A = 0.465870
1A -> 6A = -0.497923
1A -> 9A = 0.183438
1B -> 6B = -0.677578
1B -> 9B = -0.182918
-------------------------------------------------------------
Excitation n. 7: 16.456231 eV f = 0.7235 <S**2> = 0.8974
-------------------------------------------------------------
1A -> 5A = 0.478583
1A -> 6A = 0.471338
1A -> 8A = -0.218278
1B -> 5B = 0.669187
1B -> 8B = 0.216666
-------------------------------------------------------------
Excitation n. 8: 16.456231 eV f = 0.7235 <S**2> = 0.8974
-------------------------------------------------------------
1A -> 5A = 0.471338
1A -> 6A = -0.478583
1A -> 9A = 0.218278
1B -> 6B = 0.669187
1B -> 9B = 0.216666
-------------------------------------------------------------
Excitation n. 9: 17.062257 eV f = 0.2268 <S**2> = 1.0969
-------------------------------------------------------------
1A -> 2A = -0.132920
1A -> 3A = 0.101813
1A -> 4A = -0.398215
1A -> 7A = -0.550031
1B -> 2B = 0.132920
1B -> 3B = 0.101813
1B -> 4B = 0.398215
1B -> 7B = -0.550031
-------------------------------------------------------------
Excitation n. 10: 17.475745 eV f = 0.0000 <S**2> = 0.9411
-------------------------------------------------------------
1A -> 2A = -0.122681
1A -> 4A = -0.651770
1A -> 7A = -0.241863
1B -> 2B = -0.122681
1B -> 4B = -0.651770
1B -> 7B = 0.241863
-------------------------------------------------------------
Excitation n. 11: 17.951668 eV f = 0.0900 <S**2> = 0.8720
-------------------------------------------------------------
1A -> 4A = -0.574987
1A -> 7A = 0.397249
1A -> 10A = 0.102389
1B -> 4B = 0.574987
1B -> 7B = 0.397249
1B -> 10B = 0.102389
-------------------------------------------------------------
Excitation n. 12: 18.290638 eV f = 0.0000 <S**2> = 0.7565
-------------------------------------------------------------
1A -> 4A = 0.248670
1A -> 7A = -0.641891
1A -> 10A = -0.145005
1B -> 4B = 0.248670
1B -> 7B = 0.641891
1B -> 10B = 0.145005
-------------------------------------------------------------
Excitation n. 13: 22.788529 eV f = 0.0056 <S**2> = 1.1013
-------------------------------------------------------------
1A -> 5A = 0.175514
1A -> 6A = 0.131899
1A -> 8A = 0.660581
1A -> 9A = -0.120730
1B -> 5B = 0.214254
1B -> 8B = -0.671520
-------------------------------------------------------------
Excitation n. 14: 22.788529 eV f = 0.0056 <S**2> = 1.1013
-------------------------------------------------------------
1A -> 5A = 0.131899
1A -> 6A = -0.175514
1A -> 8A = -0.120730
1A -> 9A = -0.660581
1B -> 6B = 0.214254
1B -> 9B = -0.671520
-------------------------------------------------------------
Excitation n. 15: 22.969575 eV f = 0.0000 <S**2> = 0.8777
-------------------------------------------------------------
1A -> 5A = -0.146172
1A -> 6A = -0.112859
1A -> 8A = -0.672468
1A -> 9A = 0.113867
1B -> 5B = 0.180726
1B -> 8B = -0.682004
-------------------------------------------------------------
Excitation n. 16: 22.969575 eV f = 0.0000 <S**2> = 0.8777
-------------------------------------------------------------
1A -> 5A = -0.112859
1A -> 6A = 0.146172
1A -> 8A = 0.113867
1A -> 9A = 0.672468
1B -> 6B = 0.180726
1B -> 9B = -0.682004
-------------------------------------------------------------
Excitation n. 17: 27.734194 eV f = 0.0000 <S**2> = 1.1851
-------------------------------------------------------------
1A -> 7A = -0.138080
1A -> 10A = 0.684275
1B -> 7B = 0.138080
1B -> 10B = -0.684275
-------------------------------------------------------------
Excitation n. 18: 27.989594 eV f = 0.0323 <S**2> = 0.8104
-------------------------------------------------------------
1A -> 7A = -0.132211
1A -> 10A = 0.685880
1B -> 7B = -0.132211
1B -> 10B = 0.685880
-------------------------------------------------------------
Excitation n. 19: 33.711861 eV f = 0.0012 <S**2> = 1.0573
-------------------------------------------------------------
1A -> 11A = 0.685984
1A -> 12A = -0.132215
1B -> 11B = 0.685984
1B -> 12B = -0.132215
-------------------------------------------------------------
Excitation n. 20: 33.834862 eV f = 0.0000 <S**2> = 0.9639
-------------------------------------------------------------
1A -> 11A = -0.679737
1A -> 12A = 0.165066
1B -> 11B = 0.679737
1B -> 12B = -0.165066
Thomas-Reiche-Kuhn sum rule = 2.109492
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.157 seconds
Reference in New Issue Copy Permalink