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sfBSE/output/H2/CIS/h2_cis_quack_7.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.501288 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 1.5117809004
------------------
Nuclear repulsion energy = 0.6614715133
------------------
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 = 1.116 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0696423367 | -0.7559247827 | 1.000000 |
| 2 | -1.1263188272 | -0.6613551648 | 0.027515 |
| 3 | -1.1292628203 | -0.6435188409 | 0.012238 |
| 4 | -1.1299728106 | -0.6397137192 | 0.008202 |
| 5 | -1.1303263905 | -0.6387216258 | 0.006148 |
| 6 | -1.1305196957 | -0.6383907205 | 0.004588 |
| 7 | -1.1306264944 | -0.6382534838 | 0.003418 |
| 8 | -1.1306856074 | -0.6381877747 | 0.002545 |
| 9 | -1.1307183457 | -0.6381537858 | 0.001895 |
| 10 | -1.1307364819 | -0.6381355363 | 0.001411 |
| 11 | -1.1307465305 | -0.6381255675 | 0.001050 |
| 12 | -1.1307520985 | -0.6381200792 | 0.000782 |
| 13 | -1.1307551839 | -0.6381170469 | 0.000582 |
| 14 | -1.1307568936 | -0.6381153688 | 0.000433 |
| 15 | -1.1307578410 | -0.6381144394 | 0.000322 |
| 16 | -1.1307583661 | -0.6381139245 | 0.000240 |
| 17 | -1.1307586570 | -0.6381136393 | 0.000179 |
| 18 | -1.1307588183 | -0.6381134812 | 0.000133 |
| 19 | -1.1307589076 | -0.6381133936 | 0.000099 |
| 20 | -1.1307589571 | -0.6381133450 | 0.000074 |
| 21 | -1.1307589846 | -0.6381133181 | 0.000055 |
| 22 | -1.1307589998 | -0.6381133032 | 0.000041 |
| 23 | -1.1307590082 | -0.6381132950 | 0.000030 |
| 24 | -1.1307590129 | -0.6381132904 | 0.000023 |
| 25 | -1.1307590155 | -0.6381132879 | 0.000017 |
| 26 | -1.1307590169 | -0.6381132864 | 0.000013 |
| 27 | -1.1307590177 | -0.6381132857 | 0.000009 |
| 28 | -1.1307590181 | -0.6381132852 | 0.000007 |
| 29 | -1.1307590184 | -0.6381132850 | 0.000005 |
| 30 | -1.1307590185 | -0.6381132849 | 0.000004 |
| 31 | -1.1307590186 | -0.6381132848 | 0.000003 |
| 32 | -1.1307590186 | -0.6381132848 | 0.000002 |
| 33 | -1.1307590186 | -0.6381132847 | 0.000002 |
| 34 | -1.1307590187 | -0.6381132847 | 0.000001 |
| 35 | -1.1307590187 | -0.6381132847 | 0.000001 |
| 36 | -1.1307590187 | -0.6381132847 | 0.000001 |
| 37 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 38 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 39 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 40 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 41 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 42 | -1.1307590187 | -0.6381132847 | 0.000000 |
| 43 | -1.1307590187 | -0.6381132847 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4303438167 au
One-electron a energy: -1.2151719083 au
One-electron b energy: -1.2151719083 au
Kinetic energy: 1.0683946956 au
Kinetic a energy: 0.5341973478 au
Kinetic b energy: 0.5341973478 au
Potential energy: -3.4987385123 au
Potential a energy: -1.7493692561 au
Potential b energy: -1.7493692561 au
-------------------------------------------------
Two-electron energy: 0.6381132847 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.6381132847 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.2762265694 au
Hartree aa energy: 0.3190566423 au
Hartree ab energy: 0.6381132847 au
Hartree bb energy: 0.3190566424 au
Exchange energy: -0.6381132847 au
Exchange a energy: -0.3190566423 au
Exchange b energy: -0.3190566424 au
-------------------------------------------------
Electronic energy: -1.7922305320 au
Nuclear repulsion: 0.6614715133 au
UHF energy: -1.1307590187 au
-------------------------------------------------
UHF HOMO a energy: -15.702565 eV
UHF LUMO a energy: 3.726177 eV
UHF HOMOa-LUMOa gap: 19.428742 eV
-------------------------------------------------
UHF HOMO b energy: -15.702565 eV
UHF LUMO b energy: 3.726177 eV
UHF HOMOb-LUMOb gap : 19.428742 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 0.80579713 0.41357361 0.03247282 0.00000000 0.00000000
2 -0.03604071 0.38587769 0.17642235 0.00000000 0.00000000
3 -0.13432250 -0.61518886 -1.56021765 0.00000000 0.00000000
4 -0.13457643 2.53271662 1.10976283 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.43207310 0.20177913
6 0.00000000 0.00000000 0.00000000 0.20177913 -0.43207310
7 0.00481556 -0.03755219 0.02779782 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.54228875 -0.72025237
9 0.00000000 0.00000000 0.00000000 -0.72025237 1.54228875
10 0.01140345 0.29551241 -0.15181399 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.75878562 0.35435462
12 0.00000000 0.00000000 0.00000000 0.35435462 -0.75878562
13 0.01856291 0.17970660 0.05397059 0.00000000 0.00000000
14 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00021465 0.00010024
17 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00010024 -0.00021465
19 0.00282752 0.02113450 0.01447111 0.00000000 0.00000000
20 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00389489 0.00181892
23 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00181892 -0.00389489
25 0.00256892 0.24999857 0.19539659 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.63216759 0.29522371
27 0.00000000 0.00000000 0.00000000 0.13202806 -0.28271394
28 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.28271394 0.13202806
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.28090072 0.13118128
32 0.00000000 0.00000000 0.00000000 0.29522371 -0.63216759
33 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.13118128 -0.28090072
35 0.00037365 -0.02723549 0.07019363 0.00000000 0.00000000
36 0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000
37 -0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000
38 -0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000
39 -0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.43207318 0.20177916
41 0.00000000 0.00000000 0.00000000 0.20177916 -0.43207318
42 -0.00481555 -0.03755222 -0.02779778 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.54228902 -0.72025250
44 0.00000000 0.00000000 0.00000000 -0.72025250 1.54228902
45 -0.01140348 0.29551255 0.15181368 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.75878596 0.35435478
47 0.00000000 0.00000000 0.00000000 0.35435478 -0.75878596
48 -0.01856292 0.17970646 -0.05397082 0.00000000 0.00000000
49 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00021465 -0.00010024
52 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00010024 0.00021465
54 0.00282752 -0.02113450 0.01447113 0.00000000 0.00000000
55 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00389491 -0.00181893
58 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00181893 0.00389491
60 0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.63216771 0.29522376
62 0.00000000 0.00000000 0.00000000 0.13202808 -0.28271399
63 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.28271399 0.13202808
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.28090078 0.13118131
67 0.00000000 0.00000000 0.00000000 0.29522376 -0.63216771
68 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.13118131 -0.28090078
70 -0.00037364 -0.02723556 -0.07019361 0.00000000 0.00000000
6 7 8 9 10
1 0.09831112 0.23989777 0.00000000 0.00000000 -1.78412756
2 -1.20052464 -0.04032338 0.00000000 0.00000000 -0.90213039
3 1.74418783 -1.23556036 0.00000000 0.00000000 4.12678159
4 -3.03558383 0.43456812 0.00000000 0.00000000 -0.28317155
5 0.00000000 0.00000000 0.65784248 0.00189372 0.00000000
6 0.00000000 0.00000000 -0.00189372 0.65784248 0.00000000
7 0.06035142 0.55088687 0.00000000 0.00000000 0.13526119
8 0.00000000 0.00000000 -2.36736742 -0.00681490 0.00000000
9 0.00000000 0.00000000 0.00681490 -2.36736742 0.00000000
10 -0.77502470 -2.13181821 0.00000000 0.00000000 -0.48450315
11 0.00000000 0.00000000 2.05730367 0.00592233 0.00000000
12 0.00000000 0.00000000 -0.00592233 2.05730367 0.00000000
13 -0.87239882 1.63418157 0.00000000 0.00000000 0.46293373
14 -0.01259921 0.01428575 0.00000000 0.00000000 -0.02795299
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00376437 0.00001084 0.00000000
17 -0.01259921 0.01428575 0.00000000 0.00000000 -0.02795299
18 0.00000000 0.00000000 -0.00001084 0.00376437 0.00000000
19 -0.06022104 -0.01190082 0.00000000 0.00000000 -0.05174650
20 -0.30519047 0.02508476 0.00000000 0.00000000 -0.71038793
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.15080182 0.00043411 0.00000000
23 -0.30519047 0.02508476 0.00000000 0.00000000 -0.71038793
24 0.00000000 0.00000000 -0.00043411 0.15080182 0.00000000
25 -0.73983542 0.22903422 0.00000000 0.00000000 -0.63123507
26 0.00000000 0.00000000 0.93772076 0.00269940 0.00000000
27 0.00000000 0.00000000 -0.00120721 0.41936147 0.00000000
28 0.04734951 0.36204741 0.00000000 0.00000000 0.09330483
29 0.00000000 0.00000000 0.41936147 0.00120721 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.46854067 0.00134878 0.00000000
32 0.00000000 0.00000000 -0.00269940 0.93772076 0.00000000
33 0.04734951 0.36204741 0.00000000 0.00000000 0.09330483
34 0.00000000 0.00000000 -0.00134878 0.46854067 0.00000000
35 0.02866979 0.89102055 0.00000000 0.00000000 0.15870190
36 -0.09831096 0.23989785 0.00000000 0.00000000 -1.78412900
37 1.20052441 -0.04032342 0.00000000 0.00000000 -0.90215346
38 -1.74418694 -1.23555910 0.00000000 0.00000000 4.12662200
39 3.03558342 0.43456789 0.00000000 0.00000000 -0.28317767
40 0.00000000 0.00000000 -0.65784233 -0.00189372 0.00000000
41 0.00000000 0.00000000 0.00189372 -0.65784233 0.00000000
42 0.06035137 -0.55088688 0.00000000 0.00000000 -0.13526139
43 0.00000000 0.00000000 2.36736684 0.00681490 0.00000000
44 0.00000000 0.00000000 -0.00681490 2.36736684 0.00000000
45 -0.77502458 2.13181823 0.00000000 0.00000000 0.48451796
46 0.00000000 0.00000000 -2.05730345 -0.00592233 0.00000000
47 0.00000000 0.00000000 0.00592233 -2.05730345 0.00000000
48 -0.87239904 -1.63418197 0.00000000 0.00000000 -0.46285357
49 0.01259921 0.01428575 0.00000000 0.00000000 -0.02795302
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00376437 0.00001084 0.00000000
52 0.01259921 0.01428575 0.00000000 0.00000000 -0.02795302
53 0.00000000 0.00000000 -0.00001084 0.00376437 0.00000000
54 0.06022103 -0.01190082 0.00000000 0.00000000 -0.05174736
55 0.30519032 0.02508472 0.00000000 0.00000000 -0.71038775
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.15080181 0.00043411 0.00000000
58 0.30519032 0.02508472 0.00000000 0.00000000 -0.71038775
59 0.00000000 0.00000000 -0.00043411 0.15080181 0.00000000
60 0.73983530 0.22903419 0.00000000 0.00000000 -0.63125039
61 0.00000000 0.00000000 -0.93772053 -0.00269940 0.00000000
62 0.00000000 0.00000000 0.00120721 -0.41936137 0.00000000
63 0.04734949 -0.36204741 0.00000000 0.00000000 -0.09330525
64 0.00000000 0.00000000 -0.41936137 -0.00120721 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.46854057 -0.00134878 0.00000000
67 0.00000000 0.00000000 0.00269940 -0.93772053 0.00000000
68 0.04734949 -0.36204741 0.00000000 0.00000000 -0.09330525
69 0.00000000 0.00000000 0.00134878 -0.46854057 0.00000000
70 0.02866974 -0.89102056 0.00000000 0.00000000 -0.15870044
11 12 13 14 15
1 0.07614199 -1.98662665 0.00000000 0.00000000 0.00000000
2 2.45258953 -2.90954651 0.00000000 0.00000000 0.00000000
3 18.24385659 8.58214126 0.00000000 0.00000000 0.00000000
4 0.58231607 -1.65878950 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -1.20337837 -0.76913699 0.00000000
6 0.00000000 0.00000000 -0.76913699 1.20337837 0.00000000
7 -0.01447114 0.19436940 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 4.53403417 2.89791928 0.00000000
9 0.00000000 0.00000000 2.89791928 -4.53403417 0.00000000
10 1.58665579 -1.65772349 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.81064681 -0.51812336 0.00000000
12 0.00000000 0.00000000 -0.51812336 0.81064681 0.00000000
13 8.99664319 0.83109772 0.00000000 0.00000000 0.00000000
14 0.00236127 -0.02699527 0.00000000 0.00000000 -0.08395491
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005543
16 0.00000000 0.00000000 0.00218891 0.00139904 0.00000000
17 0.00236127 -0.02699527 0.00000000 0.00000000 0.08395491
18 0.00000000 0.00000000 0.00139904 -0.00218891 0.00000000
19 0.09116750 -0.12140228 0.00000000 0.00000000 0.00000000
20 -0.05818619 -0.91234603 0.00000000 0.00000000 0.54953925
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00036282
22 0.00000000 0.00000000 0.00450374 0.00287856 0.00000000
23 -0.05818619 -0.91234603 0.00000000 0.00000000 -0.54953925
24 0.00000000 0.00000000 0.00287856 -0.00450374 0.00000000
25 1.64478022 -1.62457201 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 -1.79626936 -1.14808213 0.00000000
27 0.00000000 0.00000000 -0.51343794 0.80331608 0.00000000
28 -0.04213667 0.12194048 0.00000000 0.00000000 -0.01911269
29 0.00000000 0.00000000 -0.80331608 -0.51343794 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001262
31 0.00000000 0.00000000 -0.79861613 -0.51043398 0.00000000
32 0.00000000 0.00000000 -1.14808213 1.79626936 0.00000000
33 -0.04213667 0.12194048 0.00000000 0.00000000 0.01911269
34 0.00000000 0.00000000 -0.51043398 0.79861613 0.00000000
35 0.16833888 0.14523396 0.00000000 0.00000000 0.00000000
36 -0.07612596 1.98662583 0.00000000 0.00000000 0.00000000
37 -2.45258149 2.90954617 0.00000000 0.00000000 0.00000000
38 -18.24389357 -8.58213967 0.00000000 0.00000000 0.00000000
39 -0.58231355 1.65878948 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 -1.20337857 -0.76913712 0.00000000
41 0.00000000 0.00000000 -0.76913712 1.20337857 0.00000000
42 -0.01446997 0.19436930 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 4.53403495 2.89791978 0.00000000
44 0.00000000 0.00000000 2.89791978 -4.53403495 0.00000000
45 1.58665159 -1.65772306 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 -0.81064712 -0.51812356 0.00000000
47 0.00000000 0.00000000 -0.51812356 0.81064712 0.00000000
48 8.99664720 0.83109746 0.00000000 0.00000000 0.00000000
49 -0.00236102 0.02699526 0.00000000 0.00000000 -0.08395492
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005543
51 0.00000000 0.00000000 -0.00218891 -0.00139904 0.00000000
52 -0.00236102 0.02699526 0.00000000 0.00000000 0.08395492
53 0.00000000 0.00000000 -0.00139904 0.00218891 0.00000000
54 -0.09116704 0.12140225 0.00000000 0.00000000 0.00000000
55 0.05819255 0.91234571 0.00000000 0.00000000 0.54953932
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00036282
57 0.00000000 0.00000000 -0.00450367 -0.00287851 0.00000000
58 0.05819255 0.91234571 0.00000000 0.00000000 -0.54953932
59 0.00000000 0.00000000 -0.00287851 0.00450367 0.00000000
60 -1.64477453 1.62457176 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -1.79626965 -1.14808232 0.00000000
62 0.00000000 0.00000000 -0.51343802 0.80331621 0.00000000
63 -0.04213586 0.12194041 0.00000000 0.00000000 0.01911268
64 0.00000000 0.00000000 -0.80331621 -0.51343802 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00001262
66 0.00000000 0.00000000 -0.79861628 -0.51043407 0.00000000
67 0.00000000 0.00000000 -1.14808232 1.79626965 0.00000000
68 -0.04213586 0.12194041 0.00000000 0.00000000 -0.01911268
69 0.00000000 0.00000000 -0.51043407 0.79861628 0.00000000
70 0.16834024 0.14523381 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.29692160 0.00000000 0.00000000 0.00000000
2 0.00000000 0.12940061 0.00000000 0.00000000 0.00000000
3 0.00000000 1.45815910 0.00000000 0.00000000 0.00000000
4 0.00000000 -0.27901777 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.20061198 1.49921493 -0.39517961
6 0.00000000 0.00000000 1.49921493 -0.20061198 -0.05996650
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69 1.80863980 -0.29326564 0.00000000 0.00000000 1.61409848
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66 67 68 69 70
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26 -0.18656564 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00000000 -11.98312797 2.17208164 0.44526928 0.29198891
29 -0.08343469 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.02725279 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00000000 -23.62742274 6.59370641 -0.21799165 1.19278650
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37 -0.00000000 -34.97575619 1.66642509 -26.93757342 -32.61966971
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43 -1.29461183 0.00000000 0.00000000 0.00000000 0.00000000
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46 -0.42694119 0.00000000 0.00000000 0.00000000 0.00000000
47 0.06236594 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 4.83159257 1.35696212 0.21503151 3.26514460
49 0.00000000 -0.11337476 -0.08600035 3.66887416 3.81356517
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 1.44885361 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.11337476 -0.08600035 3.66887416 3.81356517
53 -0.21164299 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -1.44102857 -3.08407150 3.45836397 3.11630978
55 0.00000000 -3.79782913 0.48253859 3.15815044 3.81504113
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 1.30987213 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -3.79782913 0.48253859 3.15815044 3.81504113
59 -0.19134111 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00000000 -18.81955510 0.46483260 2.33125506 1.49610972
61 0.18656564 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.01218782 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -11.98312796 2.17208164 -0.44526927 0.29198892
64 0.08343469 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.61409848 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.02725280 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -11.98312796 2.17208164 -0.44526927 0.29198892
69 0.23578133 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00000000 -23.62742276 6.59370641 0.21799168 1.19278649
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000
2 0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000
3 0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000
4 0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.32747462 -0.34664455
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7 -0.00481555 0.03755222 0.02779778 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.16892353 1.23735075
9 0.00000000 0.00000000 0.00000000 -1.23735075 1.16892353
10 -0.01140348 -0.29551255 -0.15181368 0.00000000 0.00000000
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13 -0.01856292 -0.17970646 0.05397082 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 -0.00016269 -0.00017221
17 -0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
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19 -0.00282752 -0.02113450 0.01447113 0.00000000 0.00000000
20 0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
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25 -0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.47912920 -0.50717678
27 0.00000000 0.00000000 0.00000000 0.22681635 -0.21427309
28 -0.00001289 0.02356882 0.02048594 0.00000000 0.00000000
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33 -0.00001289 0.02356882 0.02048594 0.00000000 0.00000000
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52 -0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
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54 -0.00282752 0.02113450 0.01447111 0.00000000 0.00000000
55 0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00312480 0.00295200
60 -0.00256892 0.24999857 0.19539659 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.47912911 -0.50717669
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63 0.00001289 0.02356880 -0.02048596 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.50717669 -0.47912911
68 0.00001289 0.02356880 -0.02048596 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.22536160 -0.21289879
70 0.00037365 0.02723549 -0.07019363 0.00000000 0.00000000
6 7 8 9 10
1 0.09831096 -0.23989785 0.00000000 0.00000000 -1.78412900
2 -1.20052441 0.04032342 0.00000000 0.00000000 -0.90215346
3 1.74418694 1.23555910 0.00000000 0.00000000 4.12662199
4 -3.03558342 -0.43456789 0.00000000 0.00000000 -0.28317767
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7 0.06035137 -0.55088688 0.00000000 0.00000000 0.13526139
8 0.00000000 0.00000000 2.35495340 -0.24221201 0.00000000
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20 -0.30519032 -0.02508472 0.00000000 0.00000000 -0.71038775
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25 -0.73983530 -0.22903419 0.00000000 0.00000000 -0.63125039
26 0.00000000 0.00000000 -0.93280353 0.09594085 0.00000000
27 0.00000000 0.00000000 0.04290605 0.41716242 0.00000000
28 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
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31 0.00000000 0.00000000 -0.46608374 0.04793771 0.00000000
32 0.00000000 0.00000000 0.09594085 0.93280353 0.00000000
33 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
34 0.00000000 0.00000000 0.04793771 0.46608374 0.00000000
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36 -0.09831112 -0.23989777 0.00000000 0.00000000 -1.78412756
37 1.20052464 0.04032338 0.00000000 0.00000000 -0.90213038
38 -1.74418783 1.23556036 0.00000000 0.00000000 4.12678159
39 3.03558383 -0.43456812 0.00000000 0.00000000 -0.28317155
40 0.00000000 0.00000000 0.65439305 -0.06730573 0.00000000
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42 0.06035142 0.55088687 0.00000000 0.00000000 -0.13526119
43 0.00000000 0.00000000 -2.35495398 0.24221207 0.00000000
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45 -0.77502470 -2.13181821 0.00000000 0.00000000 0.48450315
46 0.00000000 0.00000000 2.04651607 -0.21048857 0.00000000
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49 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00374463 0.00038514 0.00000000
52 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
53 0.00000000 0.00000000 0.00038514 0.00374463 0.00000000
54 0.06022104 0.01190082 0.00000000 0.00000000 -0.05174650
55 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
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57 0.00000000 0.00000000 -0.15001108 0.01542896 0.00000000
58 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
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60 0.73983542 -0.22903422 0.00000000 0.00000000 -0.63123507
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70 0.02866979 0.89102055 0.00000000 0.00000000 -0.15870190
11 12 13 14 15
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2 -2.45258149 2.90954617 0.00000000 0.00000000 0.00000000
3 -18.24389357 -8.58213967 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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33 0.00000000 -11.98312796 2.17208164 0.44526927 0.29198892
34 0.48821888 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -23.62742276 6.59370641 -0.21799168 1.19278649
36 0.00000000 -0.94610084 -2.57878207 57.78540147 59.64707999
37 0.00000000 -34.97575612 1.66642510 -26.93757287 -32.61967017
38 0.00000000 -4.22739210 -0.90928143 -32.89603774 -42.04366932
39 0.00000000 -0.46524696 0.53110259 -16.54231072 -16.33865902
40 0.13781755 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.04322976 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -17.50633468 4.84098844 -0.80866612 0.52517135
43 1.24837722 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.39158326 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00000000 81.82364071 -10.99140985 1.20898397 1.98401193
46 0.41169380 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.12913757 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 4.83159258 1.35696212 0.21503146 3.26514460
49 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -1.39711054 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524
53 0.43823701 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -1.44102859 -3.08407151 3.45836391 3.11630983
55 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -1.26309252 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119
59 0.39619906 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -18.81955514 0.46483260 2.33125503 1.49610976
61 -0.17990280 0.00000000 0.00000000 0.00000000 0.00000000
62 0.02523662 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891
64 -0.08045498 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.55645401 0.00000000 0.00000000 0.00000000 0.00000000
67 0.05643080 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891
69 -0.48821888 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -23.62742274 6.59370641 0.21799165 1.19278650
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.57705862
2 0.13693448
3 0.21349167
4 0.45602971
5 0.45602971
6 0.46924722
7 0.73890828
8 0.75646033
9 0.75646033
10 1.06275997
11 1.06496623
12 1.32498468
13 1.70188506
14 1.70188506
15 1.93293091
16 1.93293091
17 2.03301077
18 2.17773254
19 2.17773254
20 2.47052991
21 2.47052991
22 2.53132318
23 2.53132318
24 2.58347850
25 2.93776044
26 3.23850395
27 3.23850395
28 3.27740196
29 3.43687701
30 4.28246350
31 4.28246350
32 4.44877315
33 4.84044109
34 4.84044109
35 4.98348016
36 5.71692077
37 5.71692077
38 6.08647803
39 6.08647803
40 6.66022238
41 6.66022238
42 7.39622304
43 7.39622304
44 7.47440787
45 7.47440787
46 7.56996526
47 7.69765332
48 7.69765332
49 7.70367077
50 8.02375628
51 8.02375628
52 8.30317487
53 8.30317487
54 8.74477733
55 8.87617880
56 8.87617880
57 9.44279413
58 9.52191064
59 9.81773083
60 9.81773083
61 9.84288571
62 9.84288571
63 9.92686324
64 12.03962931
65 12.13003330
66 12.13003330
67 12.24953167
68 15.27182360
69 24.68579228
70 25.69592662
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.57705862
2 0.13693448
3 0.21349167
4 0.45602971
5 0.45602971
6 0.46924722
7 0.73890828
8 0.75646033
9 0.75646033
10 1.06275997
11 1.06496623
12 1.32498468
13 1.70188506
14 1.70188506
15 1.93293091
16 1.93293091
17 2.03301077
18 2.17773254
19 2.17773254
20 2.47052991
21 2.47052991
22 2.53132318
23 2.53132318
24 2.58347850
25 2.93776044
26 3.23850395
27 3.23850395
28 3.27740196
29 3.43687701
30 4.28246350
31 4.28246350
32 4.44877315
33 4.84044109
34 4.84044109
35 4.98348016
36 5.71692077
37 5.71692077
38 6.08647803
39 6.08647803
40 6.66022238
41 6.66022238
42 7.39622304
43 7.39622304
44 7.47440787
45 7.47440787
46 7.56996526
47 7.69765332
48 7.69765332
49 7.70367077
50 8.02375628
51 8.02375628
52 8.30317487
53 8.30317487
54 8.74477733
55 8.87617880
56 8.87617880
57 9.44279413
58 9.52191064
59 9.81773083
60 9.81773083
61 9.84288571
62 9.84288571
63 9.92686324
64 12.03962931
65 12.13003330
66 12.13003330
67 12.24953167
68 15.27182360
69 24.68579228
70 25.69592662
Total CPU time for UHF = 3.447 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.445 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.335130 | 9.119363 |
| 2 | 0.470407 | 12.800439 |
| 3 | 0.474931 | 12.923529 |
| 4 | 0.562683 | 15.311396 |
| 5 | 0.589097 | 16.030142 |
| 6 | 0.589097 | 16.030142 |
| 7 | 0.663831 | 18.063751 |
| 8 | 0.713709 | 19.421018 |
| 9 | 0.713709 | 19.421018 |
| 10 | 0.785026 | 21.361645 |
| 11 | 0.935229 | 25.448876 |
| 12 | 0.957389 | 26.051880 |
| 13 | 0.957389 | 26.051880 |
| 14 | 0.988022 | 26.885440 |
| 15 | 0.994247 | 27.054833 |
| 16 | 0.994247 | 27.054833 |
| 17 | 1.196222 | 32.550860 |
| 18 | 1.295689 | 35.257490 |
| 19 | 1.305949 | 35.536688 |
| 20 | 1.319501 | 35.905439 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.297680 1.683974 0.528102
3 0.000000 0.000000 0.000010 0.000000 0.000000
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 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -1.200965 0.219655 0.000000 1.490564 0.709220
9 -0.219655 -1.200965 0.000000 1.490564 0.709220
10 -0.000000 -0.000000 -0.706854 0.499643 0.261488
11 -0.000000 -0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000 0.000000
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 -0.000000 0.000000 0.000000
19 -0.000000 0.000000 -0.000000 0.000000 0.000000
20 0.000000 0.000000 0.018161 0.000330 0.000290
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.119363 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.630518
1A -> 6A = -0.312084
1B -> 2B = 0.630518
1B -> 6B = -0.312084
-------------------------------------------------------------
Excitation n. 2: 12.800439 eV f = 0.5281 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.704246
1B -> 2B = -0.704246
-------------------------------------------------------------
Excitation n. 3: 12.923529 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.697025
1B -> 3B = -0.697025
-------------------------------------------------------------
Excitation n. 4: 15.311396 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706794
1B -> 3B = 0.706794
-------------------------------------------------------------
Excitation n. 5: 16.030142 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.514824
1A -> 5A = 0.479703
1B -> 4B = -0.293362
1B -> 5B = 0.639607
-------------------------------------------------------------
Excitation n. 6: 16.030142 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = 0.479703
1A -> 5A = 0.514824
1B -> 4B = -0.639607
1B -> 5B = -0.293362
-------------------------------------------------------------
Excitation n. 7: 18.063751 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.319874
1A -> 6A = -0.619732
1A -> 12A = 0.105805
1B -> 2B = -0.319874
1B -> 6B = -0.619732
1B -> 12B = -0.105805
-------------------------------------------------------------
Excitation n. 8: 19.421018 eV f = 0.7092 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.576303
1A -> 5A = -0.409518
1B -> 4B = -0.570043
1B -> 5B = -0.418189
-------------------------------------------------------------
Excitation n. 9: 19.421018 eV f = 0.7092 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.409518
1A -> 5A = 0.576303
1B -> 4B = 0.418189
1B -> 5B = -0.570043
-------------------------------------------------------------
Excitation n. 10: 21.361645 eV f = 0.2615 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = 0.703867
1B -> 6B = -0.703867
-------------------------------------------------------------
Excitation n. 11: 25.448876 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.701610
1B -> 7B = 0.701610
-------------------------------------------------------------
Excitation n. 12: 26.051880 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.705659
1B -> 8B = 0.702391
-------------------------------------------------------------
Excitation n. 13: 26.051880 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = -0.705659
1B -> 9B = -0.702391
-------------------------------------------------------------
Excitation n. 14: 26.885440 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.703929
1B -> 7B = 0.703929
-------------------------------------------------------------
Excitation n. 15: 27.054833 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.703726
1B -> 8B = -0.706602
-------------------------------------------------------------
Excitation n. 16: 27.054833 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 9A = -0.703726
1B -> 9B = 0.706602
-------------------------------------------------------------
Excitation n. 17: 32.550860 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.698063
1B -> 10B = 0.698063
-------------------------------------------------------------
Excitation n. 18: 35.257490 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.696224
1B -> 11B = 0.696224
-------------------------------------------------------------
Excitation n. 19: 35.536688 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.703977
1B -> 10B = -0.703977
-------------------------------------------------------------
Excitation n. 20: 35.905439 eV f = 0.0003 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.706381
1B -> 11B = -0.706381
Thomas-Reiche-Kuhn sum rule = 2.208321
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 20.016 seconds
Reference in New Issue Copy Permalink