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sfBSE/output/H2/CIS/h2_cis_quack_59.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.921001 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 6.4250688266
------------------
Nuclear repulsion energy = 0.1556403561
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.815 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7955156683 | -0.3940506449 | 1.000000 |
| 2 | -0.8679591312 | -0.4117250352 | 0.086894 |
| 3 | -0.9611642869 | -0.5249785129 | 0.070716 |
| 4 | -0.9943439681 | -0.5887813569 | 0.026090 |
| 5 | -0.9992123697 | -0.6110514996 | 0.008397 |
| 6 | -0.9998339703 | -0.6193682041 | 0.003477 |
| 7 | -0.9999171287 | -0.6226405293 | 0.001415 |
| 8 | -0.9999289274 | -0.6239452627 | 0.000571 |
| 9 | -0.9999306724 | -0.6244660403 | 0.000229 |
| 10 | -0.9999309371 | -0.6246735682 | 0.000092 |
| 11 | -0.9999309777 | -0.6247561136 | 0.000036 |
| 12 | -0.9999309840 | -0.6247888954 | 0.000015 |
| 13 | -0.9999309850 | -0.6248018986 | 0.000006 |
| 14 | -0.9999309852 | -0.6248070518 | 0.000002 |
| 15 | -0.9999309852 | -0.6248090927 | 0.000001 |
| 16 | -0.9999309852 | -0.6248099005 | 0.000000 |
| 17 | -0.9999309852 | -0.6248102202 | 0.000000 |
| 18 | -0.9999309852 | -0.6248103467 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3112737458 au
One-electron a energy: -0.6556368729 au
One-electron b energy: -0.6556368729 au
Kinetic energy: 0.9994629247 au
Kinetic a energy: 0.4997314624 au
Kinetic b energy: 0.4997314624 au
Potential energy: -2.3107366705 au
Potential a energy: -1.1553683352 au
Potential b energy: -1.1553683352 au
-------------------------------------------------
Two-electron energy: 0.1557024045 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1557024045 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7805127512 au
Hartree aa energy: 0.3124051733 au
Hartree ab energy: 0.1557024045 au
Hartree bb energy: 0.3124051733 au
Exchange energy: -0.6248103467 au
Exchange a energy: -0.3124051733 au
Exchange b energy: -0.3124051733 au
-------------------------------------------------
Electronic energy: -1.1555713413 au
Nuclear repulsion: 0.1556403561 au
UHF energy: -0.9999309852 au
-------------------------------------------------
UHF HOMO a energy: -13.603910 eV
UHF LUMO a energy: 1.264739 eV
UHF HOMOa-LUMOa gap: 14.868649 eV
-------------------------------------------------
UHF HOMO b energy: -13.603910 eV
UHF LUMO b energy: 1.264739 eV
UHF HOMOb-LUMOb gap : 14.868649 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.234652
<S**2> (exact) : 0.000000
<S**2> : 0.998417
-------------------------------------------------
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 -0.00601613 -0.72275098 0.10901019 0.05694828 -0.08653346
2 0.00029373 -0.01980142 0.00098563 -0.35219930 -0.10316195
3 0.00357964 0.77124848 -0.00838373 2.87623036 0.98955661
4 -0.00048762 -0.86771741 0.14738305 -1.78626652 -0.60754452
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00008859 0.00076305 -0.04152807 -0.02262582 0.49215907
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00004261 -0.00278781 0.14958918 0.08284004 -1.79338483
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00004110 0.00052184 -0.09244847 -0.02908680 0.86451107
14 -0.00003232 -0.00880132 -0.00051450 -0.02424072 -0.00844933
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00003232 -0.00880132 -0.00051450 -0.02424072 -0.00844933
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00006365 -0.00880277 -0.00093796 -0.02361397 -0.01178019
20 -0.00029259 -0.07800312 -0.00286257 -0.31065693 -0.11553000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00029259 -0.07800312 -0.00286257 -0.31065693 -0.11553000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00024152 -0.07801752 -0.00261847 -0.31291167 -0.10161120
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00003630 0.00052720 -0.02683408 -0.01499577 0.32264822
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00003630 0.00052720 -0.02683408 -0.01499577 0.32264822
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00009525 0.00117948 -0.05961153 -0.03379690 0.72250126
36 -1.01071650 0.05480850 -0.05995085 0.05279451 -0.06406203
37 0.00495637 -0.00438479 -0.23678559 0.05215978 -0.00878587
38 0.00768793 0.09678638 2.55491231 -0.41745255 0.22330268
39 0.00264467 -0.04767528 -2.00037013 0.37687964 -0.07956889
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000720 0.01390176 -0.01407551 0.14896501 -0.63337385
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00002396 -0.04839144 0.05060558 -0.53492510 2.28974854
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00002659 0.03430109 -0.02580018 0.31976841 -1.23570231
49 -0.00072138 -0.00118026 -0.02337698 0.00283931 -0.00288558
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00072138 -0.00118026 -0.02337698 0.00283931 -0.00288558
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00072068 -0.00129783 -0.02338847 0.00277552 -0.00493357
55 -0.00095045 -0.01076305 -0.26962960 0.04284793 -0.03282808
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00095045 -0.01076305 -0.26962960 0.04284793 -0.03282808
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00095547 -0.01118693 -0.26939667 0.04106551 -0.02481047
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000417 0.00889529 -0.00924108 0.09663212 -0.41318046
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000417 0.00889529 -0.00924108 0.09663212 -0.41318046
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00001010 0.01980290 -0.02063984 0.21576595 -0.92467543
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01319766
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.06242656
3 0.00000000 0.00000000 0.00000000 0.00000000 0.53563925
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46695398
5 -0.08374250 -0.05663906 0.78668965 0.06337845 0.00000000
6 -0.05663906 0.08374250 -0.06337845 0.78668965 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.60440115
8 0.30500132 0.20628697 -2.86534652 -0.23084227 0.00000000
9 0.20628697 -0.30500132 0.23084227 -2.86534652 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.20080177
11 -0.14714153 -0.09951885 1.53527566 0.12368714 0.00000000
12 -0.09951885 0.14714153 -0.12368714 1.53527566 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.28326122
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248919
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00034079 0.00023049 0.00004492 0.00000362 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248919
18 0.00023049 -0.00034079 -0.00000362 0.00004492 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00560814
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05532947
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00140861 -0.00095271 -0.00018989 -0.00001530 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05532947
24 -0.00095271 0.00140861 0.00001530 -0.00018989 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04127461
26 -0.12292117 -0.08313746 1.14746783 0.09244399 0.00000000
27 -0.03718020 0.05497202 -0.04134221 0.51316321 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.39243940
29 -0.05497202 -0.03718020 0.51316321 0.04134221 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.05507155 -0.03724752 0.51315120 0.04134124 0.00000000
32 -0.08313746 0.12292117 -0.09244399 1.14746783 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.39243940
34 -0.03724752 0.05507155 -0.04134124 0.51315120 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.87675709
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01350763
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03439185
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.45141094
39 0.00000000 0.00000000 0.00000000 0.00000000 0.47146943
40 -0.60294274 -0.40779900 -0.06701117 -0.00539865 0.00000000
41 -0.40779900 0.60294274 0.00539865 -0.06701117 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.30298797
43 2.17654792 1.47210339 0.24110546 0.01942429 0.00000000
44 1.47210339 -2.17654792 -0.01942429 0.24110546 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.08726411
46 -1.23311186 -0.83401249 -0.16078478 -0.01295338 0.00000000
47 -0.83401249 1.23311186 0.01295338 -0.16078478 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.78253342
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00201385
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00004052 -0.00002741 0.00045317 0.00003651 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00201385
53 -0.00002741 0.00004052 -0.00003651 0.00045317 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00669755
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04884595
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00017037 0.00011523 -0.00195029 -0.00015712 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04884595
59 0.00011523 -0.00017037 0.00015712 -0.00195029 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02735196
61 -0.87754105 -0.59352296 -0.09645789 -0.00777098 0.00000000
62 -0.26543153 0.39244829 0.00347529 -0.04313728 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.19449004
64 -0.39244829 -0.26543153 -0.04313728 -0.00347529 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.39246080 -0.26544000 -0.04300539 -0.00346466 0.00000000
67 -0.59352296 0.87754105 0.00777098 -0.09645789 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.19449004
69 -0.26544000 0.39246080 0.00346466 -0.04300539 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.43365509
11 12 13 14 15
1 0.16326149 -3.00337984 -0.07258704 0.00000000 0.00000000
2 0.01728176 -1.29906396 0.00486738 0.00000000 0.00000000
3 -0.24243289 6.76003774 0.21192087 0.00000000 0.00000000
4 -0.12114789 -0.63991525 -0.10403177 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.19351134 -0.30704192
6 0.00000000 0.00000000 0.00000000 -0.30704192 0.19351134
7 -0.08580448 0.02560931 1.27516032 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.72844805 1.15581903
9 0.00000000 0.00000000 0.00000000 1.15581903 -0.72844805
10 0.31336557 -0.09553441 -4.79618210 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.12739365 -0.20213385
12 0.00000000 0.00000000 0.00000000 -0.20213385 0.12739365
13 -0.14783091 -0.01911064 0.80491251 0.00000000 0.00000000
14 0.00564047 -0.06282300 0.00200055 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00127662 0.00202560
17 0.00564047 -0.06282300 0.00200055 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00202560 -0.00127662
19 0.00429577 -0.06448497 -0.01586136 0.00000000 0.00000000
20 0.04256990 -1.01176181 -0.06754898 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00785406 -0.01246193
23 0.04256990 -1.01176181 -0.06754898 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.01246193 0.00785406
25 0.05295678 -1.00302214 0.04099219 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.28659179 -0.45473146
27 0.00000000 0.00000000 0.00000000 -0.20336209 0.12816774
28 -0.05633320 0.01769000 0.84501018 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.12816774 -0.20336209
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.12829378 -0.20356207
32 0.00000000 0.00000000 0.00000000 -0.45473146 0.28659179
33 -0.05633320 0.01769000 0.84501018 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.20356207 0.12829378
35 -0.12646326 0.03981814 1.89150583 0.00000000 0.00000000
36 2.91483525 0.04543044 -0.03751173 0.00000000 0.00000000
37 1.32225879 0.07573166 0.03496471 0.00000000 0.00000000
38 -6.85479261 -0.23060335 0.05018830 0.00000000 0.00000000
39 0.76843647 0.15777593 -0.01644080 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.18614880 -1.88204686
41 0.00000000 0.00000000 0.00000000 -1.88204686 1.18614880
42 0.03281028 -0.07037139 -1.82564931 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 4.50374653 7.14603596
44 0.00000000 0.00000000 0.00000000 7.14603596 -4.50374653
45 -0.12336936 0.25582216 6.92073694 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.85883732 -1.36270598
47 0.00000000 0.00000000 0.00000000 -1.36270598 0.85883732
48 -0.01088719 -0.12487194 -1.28528219 0.00000000 0.00000000
49 0.06061314 -0.00154242 0.00032998 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00022354 -0.00035469
52 0.06061314 -0.00154242 0.00032998 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00035469 0.00022354
54 0.06222376 0.00037045 -0.00996091 0.00000000 0.00000000
55 0.98184700 0.02788173 -0.03511907 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00143924 0.00228362
58 0.98184700 0.02788173 -0.03511907 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00228362 -0.00143924
60 0.97359350 0.01348236 0.02925641 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.75300458 -2.78146953
62 0.00000000 0.00000000 0.00000000 -1.24391099 0.78396748
63 0.02250971 -0.04617035 -1.20801715 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.78396748 -1.24391099
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.78398699 -1.24394195
67 0.00000000 0.00000000 0.00000000 -2.78146953 1.75300458
68 0.02250971 -0.04617035 -1.20801715 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -1.24394195 0.78398699
70 0.05065927 -0.10368994 -2.70237514 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.05906388 0.00000000 0.00000000
2 0.00000000 0.00000000 0.06179824 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.30008704 0.00000000 0.00000000
4 0.00000000 0.00000000 0.16520361 0.00000000 0.00000000
5 -1.11473175 -1.96192049 0.00000000 0.00000000 0.00000000
6 1.96192049 -1.11473175 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.77704641 0.00000000 0.00000000
8 4.21163022 7.41244125 0.00000000 0.00000000 0.00000000
9 -7.41244125 4.21163022 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.73607618 0.00000000 0.00000000
11 -0.78001588 -1.37282277 0.00000000 0.00000000 0.00000000
12 1.37282277 -0.78001588 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.32954170 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.01227688 -0.00004420 -0.00000004
15 0.00000000 0.00000000 0.00000000 -0.00000004 0.00005104
16 -0.00025340 -0.00044598 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01227688 0.00004420 0.00000004
18 0.00044598 -0.00025340 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.02826678 0.00000000 0.00000000
20 0.00000000 0.00000000 0.12494076 0.00030880 0.00000027
21 0.00000000 0.00000000 0.00000000 0.00000031 -0.00035657
22 0.00160710 0.00282848 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.12494076 -0.00030880 -0.00000027
24 -0.00282848 0.00160710 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.14588594 0.00000000 0.00000000
26 -1.64556048 -2.89617553 0.00000000 0.00000000 0.00000000
27 1.29520907 -0.73591702 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.17013555 0.00000029 0.00000000
29 -0.73591702 -1.29520907 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000033
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61 -0.29109567 -0.60824101 0.00000000 0.00000000 0.00000000
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69 0.27229633 -0.13031723 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.88180848 -0.03937913 -0.06973534
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.01071650 -0.05480850 -0.05995085 0.05279451 0.06406203
2 0.00495637 0.00438479 -0.23678559 0.05215978 0.00878587
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50 1.22335033 -0.01165713 0.00000000 -0.00000000 0.00000000
51 -0.00000000 0.00000000 -0.06638968 -1.22159442 0.00000000
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53 -0.00000000 0.00000000 1.22159442 -0.06638968 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22262009
55 -0.00489624 -0.51383304 0.00000000 -0.00000000 0.29478572
56 -0.59332329 0.00565369 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00000000 0.03219903 0.59247393 0.00000000
58 0.00489624 0.51383304 -0.00000000 0.00000000 0.29478572
59 0.00000000 -0.00000000 -0.59247393 0.03219903 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59590934
61 0.00000000 0.00000000 -0.00000209 -0.00003844 0.00000000
62 0.00000000 0.00000000 0.00001719 -0.00000093 0.00000000
63 -0.00000003 -0.00000338 0.00000000 0.00000000 0.00789703
64 0.00000000 0.00000000 -0.00000093 -0.00001719 0.00000000
65 -0.00000390 0.00000004 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000063 -0.00001161 0.00000000
67 0.00000000 0.00000000 0.00003844 -0.00000209 0.00000000
68 0.00000003 0.00000338 0.00000000 0.00000000 0.00789703
69 0.00000000 0.00000000 0.00001161 -0.00000063 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01851007
61 62 63 64 65
1 -14.47816747 3.02622944 0.00000000 0.00000000 1.70711494
2 3.27903349 -0.64095098 0.00000000 0.00000000 -0.34727743
3 9.58169650 -2.03913220 0.00000000 0.00000000 -1.16536170
4 3.82494578 -0.78697606 0.00000000 0.00000000 -0.41562305
5 0.00000000 0.00000000 -0.53502545 1.25341649 0.00000000
6 0.00000000 0.00000000 1.25341649 0.53502545 0.00000000
7 0.18371461 1.06890956 0.00000000 0.00000000 -0.34797928
8 0.00000000 0.00000000 3.53538477 -8.28242762 0.00000000
9 0.00000000 0.00000000 -8.28242762 -3.53538477 0.00000000
10 -1.29660504 -7.14055619 0.00000000 0.00000000 2.34608603
11 0.00000000 0.00000000 -0.26153916 0.61271384 0.00000000
12 0.00000000 0.00000000 0.61271384 0.26153916 0.00000000
13 0.08850706 0.52422016 0.00000000 0.00000000 -0.14950965
14 0.56993209 -0.13600334 0.00000000 0.00000000 -0.07753504
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.56993209 -0.13600334 0.00000000 0.00000000 -0.07753504
18 0.00000000 0.00000000 0.00020914 0.00008927 0.00000000
19 0.57303722 -0.13208819 0.00000000 0.00000000 -0.08947279
20 -0.94821270 0.20746511 0.00000000 0.00000000 0.11344973
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.00016910 -0.00007218 0.00000000
25 -0.95036759 0.20526776 0.00000000 0.00000000 0.12613971
26 0.00000000 0.00000000 -1.98232869 4.64404724 0.00000000
27 0.00000000 0.00000000 2.07688106 0.88652434 0.00000000
28 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
29 0.00000000 0.00000000 -0.88652434 2.07688106 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.88651029 2.07684815 0.00000000
32 0.00000000 0.00000000 4.64404724 1.98232869 0.00000000
33 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
34 0.00000000 0.00000000 2.07684815 0.88651029 0.00000000
35 0.73684239 4.01235468 0.00000000 0.00000000 -1.32542594
36 -2.75707630 -3.56118200 0.00000000 0.00000000 -14.14060756
37 0.67165960 0.80700964 0.00000000 0.00000000 3.17419336
38 1.77947179 2.38533235 0.00000000 0.00000000 9.34513032
39 0.76284968 0.90268833 0.00000000 0.00000000 3.73909772
40 0.00000000 0.00000000 -0.06181459 0.14481448 0.00000000
41 0.00000000 0.00000000 0.14481448 0.06181459 0.00000000
42 -0.10557705 -0.60350440 0.00000000 0.00000000 0.09732175
43 0.00000000 0.00000000 0.43109914 -1.00994592 0.00000000
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45 0.72780485 4.32213223 0.00000000 0.00000000 -0.67177467
46 0.00000000 0.00000000 -0.02972964 0.06964831 0.00000000
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48 -0.06963759 -0.27821929 0.00000000 0.00000000 0.04983617
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00081223 -0.00190284 0.00000000
52 0.09432113 0.12913565 0.00000000 0.00000000 0.56914855
53 0.00000000 0.00000000 -0.00190284 -0.00081223 0.00000000
54 0.08641241 0.15087764 0.00000000 0.00000000 0.56798202
55 -0.17454289 -0.22723472 0.00000000 0.00000000 -0.92118988
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00064914 0.00152076 0.00000000
58 -0.17454289 -0.22723472 0.00000000 0.00000000 -0.92118988
59 0.00000000 0.00000000 0.00152076 0.00064914 0.00000000
60 -0.16518564 -0.24548902 0.00000000 0.00000000 -0.92083528
61 0.00000000 0.00000000 -0.24435300 0.57245141 0.00000000
62 0.00000000 0.00000000 0.25600805 0.10927798 0.00000000
63 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
64 0.00000000 0.00000000 -0.10927798 0.25600805 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.10915360 0.25571666 0.00000000
67 0.00000000 0.00000000 0.57245141 0.24435300 0.00000000
68 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
69 0.00000000 0.00000000 0.25571666 0.10915360 0.00000000
70 -0.40727423 -2.46390951 0.00000000 0.00000000 0.37921869
66 67 68 69 70
1 0.00000000 0.00000000 -0.34393561 54.81837439 -53.56410061
2 0.00000000 0.00000000 0.04779793 -26.59043132 25.92654465
3 0.00000000 0.00000000 0.32946370 -32.27690935 31.66670213
4 0.00000000 0.00000000 0.01535786 -15.45547113 14.97574498
5 0.05185555 0.18417341 0.00000000 0.00000000 0.00000000
6 0.18417341 -0.05185555 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.86117184 0.01908743 -0.04538612
8 -0.32904436 -1.16865442 0.00000000 0.00000000 0.00000000
9 -1.16865442 0.32904436 0.00000000 0.00000000 0.00000000
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12 0.09177092 -0.02583886 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.44592888 -0.01453131 -0.06322413
14 0.00000000 0.00000000 0.00564345 3.55666101 -3.46649505
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00053502 -0.00190022 0.00000000 0.00000000 0.00000000
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18 -0.00190022 0.00053502 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.03255580 3.55992577 -3.45930919
20 0.00000000 0.00000000 -0.02766259 3.30807925 -3.24919333
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.02766259 3.30807925 -3.24919333
24 0.00154759 -0.00043574 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.05065094 3.29946597 -3.26448812
26 0.18275186 0.64907286 0.00000000 0.00000000 0.00000000
27 0.29027421 -0.08172911 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.28683328 0.01779959 -0.03055049
29 0.08172911 0.29027421 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08181405 0.29057586 0.00000000 0.00000000 0.00000000
32 0.64907286 -0.18275186 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.28683328 0.01779959 -0.03055049
34 0.29057586 -0.08181405 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.88180848 0.03937913 -0.06973534
36 0.00000000 0.00000000 1.05773342 52.96712821 55.39886132
37 0.00000000 0.00000000 -0.19935006 -25.69373339 -26.81585802
38 0.00000000 0.00000000 -0.79914676 -31.18179564 -32.74622589
39 0.00000000 0.00000000 -0.21257796 -14.93796600 -15.49323703
40 -0.36558875 -1.29844775 0.00000000 0.00000000 0.00000000
41 -1.29844775 0.36558875 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.26586057 -0.01754438 -0.04600348
43 2.42994146 8.63033127 0.00000000 0.00000000 0.00000000
44 8.63033127 -2.42994146 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.06078449 0.06739360 0.17068086
46 -0.17990142 -0.63894907 0.00000000 0.00000000 0.00000000
47 -0.63894907 0.17990142 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.64188040 0.01666997 -0.06269198
49 0.00000000 0.00000000 -0.04017914 3.43665436 3.58531870
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00007917 -0.00028119 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.04017914 3.43665436 3.58531870
53 -0.00028119 0.00007917 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.06119922 3.44016776 3.57824079
55 0.00000000 0.00000000 0.07677318 3.19544276 3.35955556
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00006372 0.00022633 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.07677318 3.19544276 3.35955556
59 0.00022633 -0.00006372 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.09461048 3.18630597 3.37455487
61 -1.36288209 -4.84049681 0.00000000 0.00000000 0.00000000
62 -2.16473598 0.60949940 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245
64 -0.60949940 -2.16473598 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.60951163 -2.16477941 0.00000000 0.00000000 0.00000000
67 -4.84049681 1.36288209 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245
69 -2.16477941 0.60951163 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.47645157 -0.03701668 -0.07102506
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993447
2 0.04647831
3 0.24836172
4 0.35256571
5 0.45949927
6 0.47749782
7 0.47749782
8 0.54546261
9 0.54546261
10 0.60775256
11 1.12804891
12 1.22277465
13 1.78580133
14 1.82379234
15 1.82379234
16 1.89625722
17 1.89625722
18 1.97114173
19 2.06812299
20 2.06812299
21 2.06822551
22 2.06822551
23 2.08128764
24 2.11289656
25 2.11289656
26 2.11295091
27 2.11295091
28 2.12610650
29 3.05383555
30 3.13765857
31 4.39313906
32 4.42841425
33 4.42841425
34 4.48171021
35 4.48171021
36 4.57687121
37 6.05497402
38 6.05497402
39 6.05497517
40 6.05497517
41 6.05497627
42 6.05497627
43 6.05515594
44 6.08667054
45 6.08667054
46 6.08667074
47 6.08667074
48 6.08667098
49 6.08667098
50 6.08684523
51 8.12080122
52 8.12080122
53 8.12081125
54 8.12081125
55 8.12338900
56 8.16493450
57 8.16493450
58 8.16494307
59 8.16494307
60 8.16770010
61 9.63778669
62 9.68843442
63 9.69950428
64 9.69950428
65 9.70562397
66 9.74398509
67 9.74398509
68 9.78469055
69 22.26368680
70 22.61630682
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993447
2 0.04647831
3 0.24836172
4 0.35256571
5 0.45949927
6 0.47749782
7 0.47749782
8 0.54546261
9 0.54546261
10 0.60775256
11 1.12804891
12 1.22277465
13 1.78580133
14 1.82379234
15 1.82379234
16 1.89625722
17 1.89625722
18 1.97114173
19 2.06812299
20 2.06812299
21 2.06822551
22 2.06822551
23 2.08128764
24 2.11289656
25 2.11289656
26 2.11295091
27 2.11295091
28 2.12610650
29 3.05383555
30 3.13765857
31 4.39313906
32 4.42841425
33 4.42841425
34 4.48171021
35 4.48171021
36 4.57687121
37 6.05497402
38 6.05497402
39 6.05497517
40 6.05497517
41 6.05497627
42 6.05497627
43 6.05515594
44 6.08667054
45 6.08667054
46 6.08667074
47 6.08667074
48 6.08667098
49 6.08667098
50 6.08684523
51 8.12080122
52 8.12080122
53 8.12081125
54 8.12081125
55 8.12338900
56 8.16493450
57 8.16493450
58 8.16494307
59 8.16494307
60 8.16770010
61 9.63778669
62 9.68843442
63 9.69950428
64 9.69950428
65 9.70562397
66 9.74398509
67 9.74398509
68 9.78469055
69 22.26368680
70 22.61630682
Total CPU time for UHF = 1.428 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.508 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.383082 | 10.424190 |
| 2 | 0.383480 | 10.435029 |
| 3 | 0.476328 | 12.961544 |
| 4 | 0.477967 | 13.006136 |
| 5 | 0.584136 | 15.895149 |
| 6 | 0.595768 | 16.211666 |
| 7 | 0.595768 | 16.211666 |
| 8 | 0.596011 | 16.218297 |
| 9 | 0.602611 | 16.397877 |
| 10 | 0.602611 | 16.397877 |
| 11 | 0.729125 | 19.840493 |
| 12 | 0.729997 | 19.864224 |
| 13 | 0.893273 | 24.307188 |
| 14 | 0.893273 | 24.307188 |
| 15 | 0.893373 | 24.309927 |
| 16 | 0.893373 | 24.309927 |
| 17 | 0.907287 | 24.688550 |
| 18 | 0.908632 | 24.725124 |
| 19 | 1.227657 | 33.406239 |
| 20 | 1.227695 | 33.407290 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 0.000000 -0.000000 0.000000 0.000000
2 0.000000 0.000000 0.462353 0.213770 0.054651
3 0.000000 0.000000 -0.269064 0.072396 0.022989
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 0.000000 -1.216513 1.479904 0.576310
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
8 -0.000000 -0.000000 -0.000000 0.000000 0.000000
9 -1.177048 -0.633374 -0.000000 1.786606 0.717752
10 -0.633374 1.177048 -0.000000 1.786606 0.717752
11 -0.000000 0.000000 -0.260102 0.067653 0.032885
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.013294 -0.001188 -0.000000 0.000178 0.000106
14 0.001188 0.013294 0.000000 0.000178 0.000106
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 0.113488 0.012879 0.007802
19 -0.000000 -0.000000 0.006244 0.000039 0.000032
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.424190 eV f = 0.0000 <S**2> = 0.2844
-------------------------------------------------------------
1A -> 2A = -0.687983
1A -> 3A = -0.147513
1B -> 2B = 0.687983
1B -> 3B = -0.147513
-------------------------------------------------------------
Excitation n. 2: 10.435029 eV f = 0.0547 <S**2> = 0.3010
-------------------------------------------------------------
1A -> 2A = -0.689877
1A -> 3A = -0.129533
1B -> 2B = -0.689877
1B -> 3B = 0.129533
-------------------------------------------------------------
Excitation n. 3: 12.961544 eV f = 0.0230 <S**2> = 0.9415
-------------------------------------------------------------
1A -> 2A = 0.120147
1A -> 3A = -0.688425
1B -> 2B = 0.120147
1B -> 3B = 0.688425
-------------------------------------------------------------
Excitation n. 4: 13.006136 eV f = 0.0000 <S**2> = 0.9411
-------------------------------------------------------------
1A -> 2A = 0.141448
1A -> 3A = -0.685811
1B -> 2B = -0.141448
1B -> 3B = -0.685811
-------------------------------------------------------------
Excitation n. 5: 15.895149 eV f = 0.5763 <S**2> = 0.9189
-------------------------------------------------------------
1A -> 4A = 0.408243
1A -> 5A = -0.520317
1A -> 10A = -0.222680
1B -> 4B = -0.408243
1B -> 5B = -0.520317
1B -> 10B = 0.222680
-------------------------------------------------------------
Excitation n. 6: 16.211666 eV f = 0.0000 <S**2> = 1.0022
-------------------------------------------------------------
1A -> 6A = 0.696797
1B -> 6B = 0.630415
1B -> 7B = -0.312594
-------------------------------------------------------------
Excitation n. 7: 16.211666 eV f = 0.0000 <S**2> = 1.0022
-------------------------------------------------------------
1A -> 7A = 0.696797
1B -> 6B = -0.312594
1B -> 7B = -0.630415
-------------------------------------------------------------
Excitation n. 8: 16.218297 eV f = 0.0000 <S**2> = 0.9051
-------------------------------------------------------------
1A -> 4A = 0.421620
1A -> 5A = -0.513169
1A -> 10A = -0.223878
1B -> 4B = 0.421620
1B -> 5B = 0.513169
1B -> 10B = -0.223878
-------------------------------------------------------------
Excitation n. 9: 16.397877 eV f = 0.7178 <S**2> = 0.9985
-------------------------------------------------------------
1A -> 6A = -0.699556
1B -> 6B = 0.641584
1B -> 7B = -0.287707
-------------------------------------------------------------
Excitation n. 10: 16.397877 eV f = 0.7178 <S**2> = 0.9985
-------------------------------------------------------------
1A -> 7A = -0.699556
1B -> 6B = -0.287707
1B -> 7B = -0.641584
-------------------------------------------------------------
Excitation n. 11: 19.840493 eV f = 0.0329 <S**2> = 0.8748
-------------------------------------------------------------
1A -> 4A = -0.573188
1A -> 5A = -0.399977
1B -> 4B = 0.573188
1B -> 5B = -0.399977
-------------------------------------------------------------
Excitation n. 12: 19.864224 eV f = 0.0000 <S**2> = 0.8752
-------------------------------------------------------------
1A -> 4A = -0.563780
1A -> 5A = -0.411398
1A -> 10A = -0.106245
1B -> 4B = -0.563780
1B -> 5B = 0.411398
1B -> 10B = -0.106245
-------------------------------------------------------------
Excitation n. 13: 24.307188 eV f = 0.0001 <S**2> = 1.0015
-------------------------------------------------------------
1A -> 8A = -0.703983
1B -> 8B = -0.194853
1B -> 9B = -0.676508
-------------------------------------------------------------
Excitation n. 14: 24.307188 eV f = 0.0001 <S**2> = 1.0015
-------------------------------------------------------------
1A -> 9A = -0.703983
1B -> 8B = 0.676508
1B -> 9B = -0.194853
-------------------------------------------------------------
Excitation n. 15: 24.309927 eV f = 0.0000 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 8A = 0.694337
1A -> 9A = -0.119486
1B -> 8B = -0.301443
1B -> 9B = -0.636799
-------------------------------------------------------------
Excitation n. 16: 24.309927 eV f = 0.0000 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 8A = -0.119486
1A -> 9A = -0.694337
1B -> 8B = -0.636799
1B -> 9B = 0.301443
-------------------------------------------------------------
Excitation n. 17: 24.688550 eV f = 0.0000 <S**2> = 1.0099
-------------------------------------------------------------
1A -> 5A = 0.239874
1A -> 10A = -0.660130
1B -> 5B = -0.239874
1B -> 10B = -0.660130
-------------------------------------------------------------
Excitation n. 18: 24.725124 eV f = 0.0078 <S**2> = 0.9770
-------------------------------------------------------------
1A -> 5A = -0.235557
1A -> 10A = 0.661682
1B -> 5B = -0.235557
1B -> 10B = -0.661682
-------------------------------------------------------------
Excitation n. 19: 33.406239 eV f = 0.0000 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 11A = -0.702726
1B -> 11B = 0.702726
-------------------------------------------------------------
Excitation n. 20: 33.407290 eV f = 0.0000 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 11A = 0.702645
1B -> 11B = 0.702645
Thomas-Reiche-Kuhn sum rule = 2.130385
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 16.759 seconds
Reference in New Issue Copy Permalink