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sfBSE/output/H2/CIS/h2_cis_quack_29.out
EnzoMonino 5ffb54703c H2 CIS output
2021-01-19 14:22:38 +01:00

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210 significant shell pairs computed in 0.000108 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.677245 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 3.5904796384
------------------
Nuclear repulsion energy = 0.2785143214
------------------
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 = 1.201 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9152238045 | -0.4905452146 | 1.000000 |
| 2 | -0.9471101615 | -0.4539263997 | 0.030874 |
| 3 | -0.9573393183 | -0.4596616761 | 0.035694 |
| 4 | -0.9705417608 | -0.4834476540 | 0.040194 |
| 5 | -0.9849823968 | -0.5160896941 | 0.037784 |
| 6 | -0.9960007275 | -0.5478706826 | 0.029333 |
| 7 | -1.0019983173 | -0.5721222046 | 0.019584 |
| 8 | -1.0045399657 | -0.5879567896 | 0.011880 |
| 9 | -1.0054592972 | -0.5974396598 | 0.006830 |
| 10 | -1.0057627200 | -0.6028686729 | 0.003817 |
| 11 | -1.0058578984 | -0.6059044777 | 0.002103 |
| 12 | -1.0058869353 | -0.6075806359 | 0.001151 |
| 13 | -1.0058956608 | -0.6084996087 | 0.000627 |
| 14 | -1.0058982612 | -0.6090014530 | 0.000341 |
| 15 | -1.0058990327 | -0.6092748895 | 0.000185 |
| 16 | -1.0058992611 | -0.6094236837 | 0.000101 |
| 17 | -1.0058993286 | -0.6095045927 | 0.000055 |
| 18 | -1.0058993485 | -0.6095485698 | 0.000030 |
| 19 | -1.0058993544 | -0.6095724674 | 0.000016 |
| 20 | -1.0058993562 | -0.6095854519 | 0.000009 |
| 21 | -1.0058993567 | -0.6095925062 | 0.000005 |
| 22 | -1.0058993568 | -0.6095963387 | 0.000003 |
| 23 | -1.0058993569 | -0.6095984207 | 0.000001 |
| 24 | -1.0058993569 | -0.6095995518 | 0.000001 |
| 25 | -1.0058993569 | -0.6096001662 | 0.000000 |
| 26 | -1.0058993569 | -0.6096005000 | 0.000000 |
| 27 | -1.0058993569 | -0.6096006813 | 0.000000 |
| 28 | -1.0058993569 | -0.6096007799 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5724397577 au
One-electron a energy: -0.7862198789 au
One-electron b energy: -0.7862198789 au
Kinetic energy: 0.9674558711 au
Kinetic a energy: 0.4837279355 au
Kinetic b energy: 0.4837279355 au
Potential energy: -2.5398956288 au
Potential a energy: -1.2699478144 au
Potential b energy: -1.2699478144 au
-------------------------------------------------
Two-electron energy: 0.2880260794 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2880260794 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8976268593 au
Hartree aa energy: 0.3048003899 au
Hartree ab energy: 0.2880260794 au
Hartree bb energy: 0.3048003899 au
Exchange energy: -0.6096007799 au
Exchange a energy: -0.3048003899 au
Exchange b energy: -0.3048003899 au
-------------------------------------------------
Electronic energy: -1.2844136783 au
Nuclear repulsion: 0.2785143214 au
UHF energy: -1.0058993569 au
-------------------------------------------------
UHF HOMO a energy: -13.556543 eV
UHF LUMO a energy: 1.628178 eV
UHF HOMOa-LUMOa gap: 15.184721 eV
-------------------------------------------------
UHF HOMO b energy: -13.556543 eV
UHF LUMO b energy: 1.628178 eV
UHF HOMOb-LUMOb gap : 15.184721 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.116589
<S**2> (exact) : 0.000000
<S**2> : 0.869987
-------------------------------------------------
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 -0.99250758 0.22294135 0.10280984 -0.11664729 0.00000000
2 0.00704520 0.00995828 0.25098801 0.06424165 0.00000000
3 0.00655859 -0.02238458 -2.60420422 -0.52796911 0.00000000
4 0.00089313 0.32743787 2.17674781 0.95045421 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.54543919
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.17487305
7 -0.00053674 0.00856687 -0.04303527 0.14985561 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.96542884
9 0.00000000 0.00000000 0.00000000 0.00000000 0.63013538
10 0.00152484 -0.04204011 0.14640591 -0.53720052 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 1.10363604
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.35383633
13 -0.00470406 -0.01472207 -0.08284925 0.29334871 0.00000000
14 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00069044
17 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022136
19 -0.00065338 0.00075426 0.02072201 0.00623503 0.00000000
20 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00089879
23 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00028816
25 -0.00164018 -0.00177637 0.28758707 0.03255651 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.79553246
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.11406422
28 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.35577293
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.35329986
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.25505536
33 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.11327133
35 -0.00074598 0.01384792 -0.05807340 0.21355218 0.00000000
36 -0.10935378 -0.74447295 0.04861398 0.04077375 0.00000000
37 0.00962153 -0.02407874 0.04400966 -0.36285956 0.00000000
38 0.02860100 0.77621181 -0.50097318 2.92897326 0.00000000
39 0.01819127 -1.00622302 -0.17143580 -2.19808835 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.39056051
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12521745
42 0.00074339 0.01033223 0.10750313 -0.02043996 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.41779460
44 0.00000000 0.00000000 0.00000000 0.00000000 0.45455858
45 0.00184296 -0.04052127 -0.38986793 0.06777207 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.72860844
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.23359887
48 0.00818671 0.01939991 0.18288510 -0.02670347 0.00000000
49 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00031904
52 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00010229
54 -0.00043748 -0.00817279 0.00218667 -0.02174147 0.00000000
55 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117202
58 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00037576
60 -0.00236881 -0.07973564 0.07600331 -0.32615760 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.57280012
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.08212864
63 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.25616400
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25275195
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.18364523
68 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.08103471
70 0.00020000 0.01598238 0.15295365 -0.02592557 0.00000000
6 7 8 9 10
1 0.00000000 0.03122274 0.00000000 0.00000000 0.44830725
2 0.00000000 0.05167707 0.00000000 0.00000000 0.07155206
3 0.00000000 -0.59219529 0.00000000 0.00000000 -0.63867079
4 0.00000000 0.27351258 0.00000000 0.00000000 0.91918143
5 0.17487305 0.00000000 -0.03240680 0.44034504 0.00000000
6 0.54543919 0.00000000 -0.44034504 -0.03240680 0.00000000
7 0.00000000 0.48037399 0.00000000 0.00000000 0.66506113
8 -0.63013538 0.00000000 0.11732022 -1.59415227 0.00000000
9 -1.96542884 0.00000000 1.59415227 0.11732022 0.00000000
10 0.00000000 -1.72026104 0.00000000 0.00000000 -2.44839719
11 0.35383633 0.00000000 -0.07179757 0.97558851 0.00000000
12 1.10363604 0.00000000 -0.97558851 -0.07179757 0.00000000
13 0.00000000 1.00287244 0.00000000 0.00000000 1.78991829
14 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00022136 0.00000000 -0.00014238 0.00193460 0.00000000
17 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
18 0.00069044 0.00000000 -0.00193460 -0.00014238 0.00000000
19 0.00000000 0.01094861 0.00000000 0.00000000 0.00326835
20 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00028816 0.00000000 0.00108452 -0.01473653 0.00000000
23 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
24 -0.00089879 0.00000000 0.01473653 0.00108452 0.00000000
25 0.00000000 0.01579280 0.00000000 0.00000000 0.10951425
26 0.25505536 0.00000000 -0.04680077 0.63593086 0.00000000
27 0.35577293 0.00000000 -0.28439693 -0.02092994 0.00000000
28 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
29 0.11406422 0.00000000 -0.02092994 0.28439693 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.11327133 0.00000000 -0.02118891 0.28791582 0.00000000
32 0.79553246 0.00000000 -0.63593086 -0.04680077 0.00000000
33 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
34 0.35329986 0.00000000 -0.28791582 -0.02118891 0.00000000
35 0.00000000 0.68640020 0.00000000 0.00000000 0.97052695
36 0.00000000 -0.04220351 0.00000000 0.00000000 -0.28628865
37 0.00000000 0.11485822 0.00000000 0.00000000 0.01109887
38 0.00000000 -0.93496727 0.00000000 0.00000000 0.23607686
39 0.00000000 0.37462549 0.00000000 0.00000000 -0.87143945
40 0.12521745 0.00000000 0.04916628 -0.66807354 0.00000000
41 0.39056051 0.00000000 0.66807354 0.04916628 0.00000000
42 0.00000000 -0.43267316 0.00000000 0.00000000 0.77589110
43 -0.45455858 0.00000000 -0.17928139 2.43608337 0.00000000
44 -1.41779460 0.00000000 -2.43608337 -0.17928139 0.00000000
45 0.00000000 1.56033534 0.00000000 0.00000000 -2.86395573
46 0.23359887 0.00000000 0.10041890 -1.36449642 0.00000000
47 0.72860844 0.00000000 1.36449642 0.10041890 0.00000000
48 0.00000000 -0.81377087 0.00000000 0.00000000 1.94991320
49 0.00000000 0.00560616 0.00000000 0.00000000 -0.00472950
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00010229 0.00000000 -0.00010997 0.00149432 0.00000000
52 0.00000000 0.00560616 0.00000000 0.00000000 -0.00472950
53 -0.00031904 0.00000000 -0.00149432 -0.00010997 0.00000000
54 0.00000000 0.01342509 0.00000000 0.00000000 -0.00144710
55 0.00000000 0.11040372 0.00000000 0.00000000 -0.02177087
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00037576 0.00000000 0.00072755 -0.00988597 0.00000000
58 0.00000000 0.11040372 0.00000000 0.00000000 -0.02177087
59 -0.00117202 0.00000000 0.00988597 0.00072755 0.00000000
60 0.00000000 0.05032721 0.00000000 0.00000000 -0.04828274
61 0.18364523 0.00000000 0.07142953 -0.97058752 0.00000000
62 0.25616400 0.00000000 0.43405994 0.03194426 0.00000000
63 0.00000000 -0.28171121 0.00000000 0.00000000 0.49574222
64 0.08212864 0.00000000 0.03194426 -0.43405994 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.08103471 0.00000000 0.03212960 -0.43657842 0.00000000
67 0.57280012 0.00000000 0.97058752 0.07142953 0.00000000
68 0.00000000 -0.28171121 0.00000000 0.00000000 0.49574222
69 0.25275195 0.00000000 0.43657842 0.03212960 0.00000000
70 0.00000000 -0.61857192 0.00000000 0.00000000 1.13008282
11 12 13 14 15
1 2.78316612 0.63408662 -0.12676324 0.00000000 0.00000000
2 1.33958493 0.50262177 -0.05814846 0.00000000 0.00000000
3 -6.72026990 -2.14862729 0.49919074 0.00000000 0.00000000
4 0.62827347 0.37489803 -0.05293050 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 2.11475787 -0.13052295
6 0.00000000 0.00000000 0.00000000 0.13052295 2.11475787
7 -0.12176816 -0.16480035 1.45571143 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -8.02615232 0.49537446
9 0.00000000 0.00000000 0.00000000 -0.49537446 -8.02615232
10 0.44737750 0.64864379 -5.45891852 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.51701554 -0.09363026
12 0.00000000 0.00000000 0.00000000 0.09363026 1.51701554
13 -0.29070478 -0.55788282 1.08571968 0.00000000 0.00000000
14 0.05956370 0.00987015 -0.02962750 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00843987 -0.00052091
17 0.05956370 0.00987015 -0.02962750 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00052091 0.00843987
19 0.05168346 0.02111968 0.04680892 0.00000000 0.00000000
20 0.94497484 0.30680292 0.06009791 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.05101833 0.00314885
23 0.94497484 0.30680292 0.06009791 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00314885 -0.05101833
25 1.00227401 0.24035010 -0.56135181 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 3.12846274 -0.19308885
27 0.00000000 0.00000000 0.00000000 0.08635196 1.39909107
28 -0.07783178 -0.09526586 0.96487840 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.39909107 -0.08635196
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.39320696 -0.08598879
32 0.00000000 0.00000000 0.00000000 0.19308885 3.12846274
33 -0.07783178 -0.09526586 0.96487840 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.08598879 1.39320696
35 -0.17209768 -0.25228143 2.10705385 0.00000000 0.00000000
36 0.82966471 -2.84738774 -0.14902258 0.00000000 0.00000000
37 0.19066626 -1.39879208 -0.06436719 0.00000000 0.00000000
38 -1.29870658 6.88531740 0.55548466 0.00000000 0.00000000
39 -0.04106248 -0.64857935 -0.12969429 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.76348379 -0.04712225
41 0.00000000 0.00000000 0.00000000 0.04712225 0.76348379
42 -0.13368967 -0.16839346 -1.29740804 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -2.86552429 0.17686028
44 0.00000000 0.00000000 0.00000000 -0.17686028 -2.86552429
45 0.52595659 0.63960408 4.82983918 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.42262740 -0.02608458
47 0.00000000 0.00000000 0.00000000 0.02608458 0.42262740
48 -0.47885142 -0.46407976 -0.88582228 0.00000000 0.00000000
49 0.02059354 -0.05968904 -0.03013069 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00036248 0.00002237
52 0.02059354 -0.05968904 -0.03013069 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00002237 -0.00036248
54 0.00668565 -0.05794170 0.04675433 0.00000000 0.00000000
55 0.18879294 -1.01019565 0.05024045 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00862569 0.00053238
58 0.18879294 -1.01019565 0.05024045 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00053238 -0.00862569
60 0.27728992 -1.02759369 -0.56112251 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 1.13998768 -0.07036009
62 0.00000000 0.00000000 0.00000000 0.03146599 0.50981799
63 -0.07675843 -0.10313127 -0.86199361 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.50981799 -0.03146599
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.49544992 -0.03057919
67 0.00000000 0.00000000 0.00000000 0.07036009 1.13998768
68 -0.07675843 -0.10313127 -0.86199361 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.03057919 0.49544992
70 -0.20714207 -0.24618234 -1.87130852 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.28664247 0.05577264 0.71572496 -0.07310671 0.00000000
6 0.05577264 0.28664247 0.07310671 0.71572496 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 1.06965131 -0.20812436 -2.74825080 0.28071618 0.00000000
9 -0.20812436 -1.06965131 -0.28071618 -2.74825080 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.28721372 0.05588379 0.62359928 -0.06369666 0.00000000
12 0.05588379 0.28721372 0.06369666 0.62359928 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10913973
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00015874
16 -0.10573270 0.02057264 -0.02019569 0.00206286 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10913973
18 0.02057264 0.10573270 -0.00206286 -0.02019569 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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69 -2.05590492 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.24265874 4.06260786 0.01862222 -0.39243812
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.10935378 0.74447295 -0.04861398 -0.04077375 0.00000000
2 -0.00962153 0.02407874 -0.04400966 0.36285956 0.00000000
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58 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004
59 -0.00701670 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.01395722 0.60899391 3.23910435 -3.45790384
61 -0.25542545 0.00000000 0.00000000 0.00000000 0.00000000
62 1.07809330 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
64 -0.11422973 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.11183674 0.00000000 0.00000000 0.00000000 0.00000000
67 2.41068991 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
69 1.05550833 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -4.03172355 2.87628820 0.02596638 -0.39230511
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49819377
2 0.05983443
3 0.24804963
4 0.34767873
5 0.43874723
6 0.43874723
7 0.52474463
8 0.61121294
9 0.61121294
10 0.86438854
11 1.14983555
12 1.24434402
13 1.62512306
14 1.82926697
15 1.82926697
16 1.90165463
17 1.90165463
18 1.91319813
19 1.91319813
20 2.04243692
21 2.04243692
22 2.07011727
23 2.13722464
24 2.13722464
25 2.23416505
26 2.41015577
27 2.41015577
28 3.02794958
29 3.05482890
30 3.17255477
31 4.40105096
32 4.40105096
33 4.43330526
34 4.52953603
35 4.52953603
36 4.75001875
37 5.96786379
38 5.96786379
39 6.02382388
40 6.04140609
41 6.04140609
42 6.05378181
43 6.05378181
44 6.08405026
45 6.08405026
46 6.09643109
47 6.09643109
48 6.21142903
49 6.21142903
50 6.56884943
51 8.04383338
52 8.04383338
53 8.10575273
54 8.10575273
55 8.17611844
56 8.17611844
57 8.23284687
58 8.37781599
59 8.37781599
60 8.99513737
61 9.62886576
62 9.69310573
63 9.69310573
64 9.70124070
65 9.76082712
66 9.76082712
67 9.88783874
68 9.97212193
69 22.49289512
70 23.10715467
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49819377
2 0.05983443
3 0.24804963
4 0.34767873
5 0.43874723
6 0.43874723
7 0.52474463
8 0.61121294
9 0.61121294
10 0.86438854
11 1.14983555
12 1.24434402
13 1.62512306
14 1.82926697
15 1.82926697
16 1.90165463
17 1.90165463
18 1.91319813
19 1.91319813
20 2.04243692
21 2.04243692
22 2.07011727
23 2.13722464
24 2.13722464
25 2.23416505
26 2.41015577
27 2.41015577
28 3.02794958
29 3.05482890
30 3.17255477
31 4.40105096
32 4.40105096
33 4.43330526
34 4.52953603
35 4.52953603
36 4.75001875
37 5.96786379
38 5.96786379
39 6.02382388
40 6.04140609
41 6.04140609
42 6.05378181
43 6.05378181
44 6.08405026
45 6.08405026
46 6.09643109
47 6.09643109
48 6.21142903
49 6.21142903
50 6.56884943
51 8.04383338
52 8.04383338
53 8.10575273
54 8.10575273
55 8.17611844
56 8.17611844
57 8.23284687
58 8.37781599
59 8.37781599
60 8.99513737
61 9.62886576
62 9.69310573
63 9.69310573
64 9.70124070
65 9.76082712
66 9.76082712
67 9.88783874
68 9.97212193
69 22.49289512
70 23.10715467
Total CPU time for UHF = 2.275 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.489 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.295537 | 8.041978 |
| 2 | 0.328199 | 8.930745 |
| 3 | 0.456225 | 12.414511 |
| 4 | 0.479236 | 13.040682 |
| 5 | 0.560210 | 15.244098 |
| 6 | 0.560210 | 15.244098 |
| 7 | 0.607151 | 16.521414 |
| 8 | 0.607151 | 16.521414 |
| 9 | 0.620339 | 16.880275 |
| 10 | 0.624200 | 16.985343 |
| 11 | 0.680135 | 18.507424 |
| 12 | 0.712609 | 19.391081 |
| 13 | 0.829185 | 22.563274 |
| 14 | 0.829185 | 22.563274 |
| 15 | 0.842468 | 22.924723 |
| 16 | 0.842468 | 22.924723 |
| 17 | 1.059885 | 28.840929 |
| 18 | 1.073708 | 29.217075 |
| 19 | 1.253426 | 34.107462 |
| 20 | 1.261305 | 34.321845 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.218187 1.483978 0.324693
3 0.000000 0.000000 0.404192 0.163371 0.049689
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 -0.138179 1.334734 0.000000 1.800607 0.728827
8 -1.334734 -0.138179 0.000000 1.800607 0.728827
9 0.000000 0.000000 0.000000 0.000000 0.000000
10 -0.000000 -0.000000 -0.338792 0.114780 0.047764
11 -0.000000 0.000000 -0.666457 0.444165 0.201395
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.110943 -0.062236 0.000000 0.016182 0.008945
14 -0.062236 -0.110943 -0.000000 0.016182 0.008945
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 -0.177968 0.031673 0.022671
19 0.000000 -0.000000 -0.057081 0.003258 0.002723
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.041978 eV f = 0.0000 <S**2> = 0.3240
-------------------------------------------------------------
1A -> 2A = -0.688017
1A -> 4A = 0.138592
1B -> 2B = -0.688017
1B -> 4B = 0.138592
-------------------------------------------------------------
Excitation n. 2: 8.930745 eV f = 0.3247 <S**2> = 0.1455
-------------------------------------------------------------
1A -> 2A = 0.688066
1A -> 4A = -0.101531
1B -> 2B = -0.688066
1B -> 4B = 0.101531
-------------------------------------------------------------
Excitation n. 3: 12.414511 eV f = 0.0497 <S**2> = 1.1669
-------------------------------------------------------------
1A -> 2A = -0.103464
1A -> 3A = 0.692668
1B -> 2B = 0.103464
1B -> 3B = -0.692668
-------------------------------------------------------------
Excitation n. 4: 13.040682 eV f = 0.0000 <S**2> = 0.9745
-------------------------------------------------------------
1A -> 3A = -0.697533
1B -> 3B = -0.697533
-------------------------------------------------------------
Excitation n. 5: 15.244098 eV f = 0.0000 <S**2> = 1.2516
-------------------------------------------------------------
1A -> 5A = 0.139201
1A -> 6A = 0.675539
1A -> 8A = -0.137086
1B -> 5B = 0.541297
1B -> 6B = 0.427466
1B -> 9B = -0.144472
-------------------------------------------------------------
Excitation n. 6: 15.244098 eV f = 0.0000 <S**2> = 1.2516
-------------------------------------------------------------
1A -> 5A = -0.675539
1A -> 6A = 0.139201
1A -> 9A = -0.137086
1B -> 5B = 0.427466
1B -> 6B = -0.541297
1B -> 8B = 0.144472
-------------------------------------------------------------
Excitation n. 7: 16.521414 eV f = 0.7288 <S**2> = 0.7837
-------------------------------------------------------------
1A -> 5A = 0.272718
1A -> 6A = -0.621655
1A -> 8A = 0.192738
1B -> 5B = 0.677934
1B -> 8B = 0.156099
1B -> 9B = -0.118171
-------------------------------------------------------------
Excitation n. 8: 16.521414 eV f = 0.7288 <S**2> = 0.7837
-------------------------------------------------------------
1A -> 5A = 0.621655
1A -> 6A = 0.272718
1A -> 9A = 0.192738
1B -> 6B = -0.677934
1B -> 8B = 0.118171
1B -> 9B = 0.156099
-------------------------------------------------------------
Excitation n. 9: 16.880275 eV f = 0.0000 <S**2> = 0.9826
-------------------------------------------------------------
1A -> 2A = 0.139887
1A -> 4A = 0.683463
1B -> 2B = 0.139887
1B -> 4B = 0.683463
-------------------------------------------------------------
Excitation n. 10: 16.985343 eV f = 0.0478 <S**2> = 0.8554
-------------------------------------------------------------
1A -> 2A = 0.117669
1A -> 4A = 0.657777
1A -> 7A = 0.217277
1B -> 2B = -0.117669
1B -> 4B = -0.657777
1B -> 7B = -0.217277
-------------------------------------------------------------
Excitation n. 11: 18.507424 eV f = 0.2014 <S**2> = 1.1649
-------------------------------------------------------------
1A -> 4A = -0.233151
1A -> 7A = 0.650063
1A -> 10A = 0.120159
1B -> 4B = 0.233151
1B -> 7B = -0.650063
1B -> 10B = 0.120159
-------------------------------------------------------------
Excitation n. 12: 19.391081 eV f = 0.0000 <S**2> = 0.6656
-------------------------------------------------------------
1A -> 7A = 0.687146
1A -> 10A = 0.131109
1B -> 7B = 0.687146
1B -> 10B = -0.131109
-------------------------------------------------------------
Excitation n. 13: 22.563274 eV f = 0.0089 <S**2> = 1.2144
-------------------------------------------------------------
1A -> 5A = 0.192736
1A -> 8A = -0.287513
1A -> 9A = -0.614273
1B -> 5B = 0.121556
1B -> 6B = -0.154638
1B -> 8B = -0.646225
1B -> 9B = -0.205884
-------------------------------------------------------------
Excitation n. 14: 22.563274 eV f = 0.0089 <S**2> = 1.2144
-------------------------------------------------------------
1A -> 6A = -0.192736
1A -> 8A = -0.614273
1A -> 9A = 0.287513
1B -> 5B = 0.154638
1B -> 6B = 0.121556
1B -> 8B = -0.205884
1B -> 9B = 0.646225
-------------------------------------------------------------
Excitation n. 15: 22.924723 eV f = 0.0000 <S**2> = 0.7498
-------------------------------------------------------------
1A -> 5A = 0.134789
1A -> 8A = -0.453182
1A -> 9A = -0.520112
1B -> 5B = -0.123175
1B -> 8B = 0.689549
-------------------------------------------------------------
Excitation n. 16: 22.924723 eV f = 0.0000 <S**2> = 0.7498
-------------------------------------------------------------
1A -> 6A = -0.134789
1A -> 8A = -0.520112
1A -> 9A = 0.453182
1B -> 6B = -0.123175
1B -> 9B = -0.689549
-------------------------------------------------------------
Excitation n. 17: 28.840929 eV f = 0.0000 <S**2> = 1.3002
-------------------------------------------------------------
1A -> 7A = -0.123831
1A -> 10A = 0.686308
1B -> 7B = -0.123831
1B -> 10B = -0.686308
-------------------------------------------------------------
Excitation n. 18: 29.217075 eV f = 0.0227 <S**2> = 0.6999
-------------------------------------------------------------
1A -> 7A = -0.113419
1A -> 10A = 0.688403
1B -> 7B = 0.113419
1B -> 10B = 0.688403
-------------------------------------------------------------
Excitation n. 19: 34.107462 eV f = 0.0027 <S**2> = 1.0798
-------------------------------------------------------------
1A -> 11A = -0.692559
1B -> 11B = -0.692559
-------------------------------------------------------------
Excitation n. 20: 34.321845 eV f = 0.0000 <S**2> = 0.9858
-------------------------------------------------------------
1A -> 11A = -0.683580
1A -> 12A = -0.147968
1B -> 11B = 0.683580
1B -> 12B = -0.147968
Thomas-Reiche-Kuhn sum rule = 2.124479
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.973 seconds
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