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sfBSE/output/H2/CIS/h2_cis_quack_70.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
204 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.363338 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 7.4644181956
------------------
Nuclear repulsion energy = 0.1339689141
------------------
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 = 0.713 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7745732793 | -0.3852943764 | 1.000000 |
| 2 | -0.8711397231 | -0.4240378349 | 0.100369 |
| 3 | -0.9758239248 | -0.5511312130 | 0.058538 |
| 4 | -0.9973251167 | -0.5996726629 | 0.016377 |
| 5 | -0.9996015237 | -0.6153277202 | 0.006289 |
| 6 | -0.9998594667 | -0.6211866466 | 0.002523 |
| 7 | -0.9998931233 | -0.6234780269 | 0.001005 |
| 8 | -0.9998979305 | -0.6243813180 | 0.000399 |
| 9 | -0.9998986483 | -0.6247375928 | 0.000158 |
| 10 | -0.9998987577 | -0.6248780108 | 0.000062 |
| 11 | -0.9998987744 | -0.6249333102 | 0.000025 |
| 12 | -0.9998987770 | -0.6249550747 | 0.000010 |
| 13 | -0.9998987774 | -0.6249636368 | 0.000004 |
| 14 | -0.9998987775 | -0.6249670041 | 0.000001 |
| 15 | -0.9998987775 | -0.6249683281 | 0.000001 |
| 16 | -0.9998987775 | -0.6249688485 | 0.000000 |
| 17 | -0.9998987775 | -0.6249690531 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2678556054 au
One-electron a energy: -0.6339278027 au
One-electron b energy: -0.6339278027 au
Kinetic energy: 0.9997966121 au
Kinetic a energy: 0.4998983060 au
Kinetic b energy: 0.4998983060 au
Potential energy: -2.2676522175 au
Potential a energy: -1.1338261087 au
Potential b energy: -1.1338261087 au
-------------------------------------------------
Two-electron energy: 0.1339879138 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1339879138 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7589569669 au
Hartree aa energy: 0.3124845266 au
Hartree ab energy: 0.1339879138 au
Hartree bb energy: 0.3124845266 au
Exchange energy: -0.6249690531 au
Exchange a energy: -0.3124845266 au
Exchange b energy: -0.3124845266 au
-------------------------------------------------
Electronic energy: -1.1338676916 au
Nuclear repulsion: 0.1339689141 au
UHF energy: -0.9998987775 au
-------------------------------------------------
UHF HOMO a energy: -13.604057 eV
UHF LUMO a energy: 1.237147 eV
UHF HOMOa-LUMOa gap: 14.841204 eV
-------------------------------------------------
UHF HOMO b energy: -13.604057 eV
UHF LUMO b energy: 1.237147 eV
UHF HOMOb-LUMOb gap : 14.841204 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235799
<S**2> (exact) : 0.000000
<S**2> : 0.999700
-------------------------------------------------
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 0.00268094 0.72395602 0.11151350 0.01750409 0.00000000
2 -0.00016341 0.02150207 -0.03548922 -0.35173122 0.00000000
3 -0.00220705 -0.78801629 0.23557226 2.92546407 0.00000000
4 0.00077679 0.87440473 -0.06768578 -1.77434373 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01931962
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00552878
7 -0.00015803 0.00138546 -0.07981945 0.01802812 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.07034217
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02013014
10 0.00066219 -0.00503064 0.29044553 -0.06568238 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.03337566
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00955126
13 -0.00002207 0.00223549 -0.13411936 0.03584555 0.00000000
14 0.00002964 0.00900967 -0.00233912 -0.02515171 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003976
17 0.00002964 0.00900967 -0.00233912 -0.02515171 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001138
19 0.00005923 0.00898547 -0.00133001 -0.02537883 0.00000000
20 0.00027930 0.08006598 -0.02520224 -0.32072043 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00016023
23 0.00027930 0.08006598 -0.02520224 -0.32072043 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00004585
25 0.00020730 0.08018259 -0.03002611 -0.31955357 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.02841292
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00363632
28 -0.00011094 0.00091017 -0.05240231 0.01168548 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01270664
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01271440
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00813105
33 -0.00011094 0.00091017 -0.05240231 0.01168548 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00363854
35 -0.00025756 0.00204010 -0.11738070 0.02617626 0.00000000
36 1.01080567 -0.02886790 -0.06310860 0.05315846 0.00000000
37 -0.00495723 0.00919189 -0.23109378 0.05943414 0.00000000
38 -0.00754881 -0.11905055 2.51131803 -0.60232446 0.00000000
39 -0.00271245 0.08524355 -1.94355418 0.47318850 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.70270370
41 0.00000000 0.00000000 0.00000000 0.00000000 0.20109591
42 0.00000825 -0.02246591 0.00310334 0.18587028 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.53660066
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72591053
45 -0.00003024 0.08083525 -0.01122268 -0.67145299 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 1.43940619
47 0.00000000 0.00000000 0.00000000 0.00000000 0.41192141
48 0.00000227 -0.03971459 0.00522372 0.35361588 0.00000000
49 0.00071915 0.00134155 -0.02327205 0.00489825 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000050
52 0.00071915 0.00134155 -0.02327205 0.00489825 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000014
54 0.00071896 0.00099407 -0.02323815 0.00619255 0.00000000
55 0.00093462 0.01212185 -0.26624872 0.06621234 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000142
58 0.00093462 0.01212185 -0.26624872 0.06621234 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000041
60 0.00093594 0.01396888 -0.26640357 0.05975037 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 1.02263300
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13087774
63 0.00000583 -0.01470996 0.00204134 0.12136414 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.45733538
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.45733555
67 0.00000000 0.00000000 0.00000000 0.00000000 0.29265153
68 0.00000583 -0.01470996 0.00204134 0.12136414 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.13087779
70 0.00001291 -0.03297275 0.00457187 0.27166171 0.00000000
6 7 8 9 10
1 0.00000000 -0.07868968 0.00000000 0.00000000 0.04836412
2 0.00000000 0.08613252 0.00000000 0.00000000 -0.03093609
3 0.00000000 -0.67955305 0.00000000 0.00000000 0.22450467
4 0.00000000 0.55930320 0.00000000 0.00000000 -0.22859582
5 -0.00552878 0.00000000 -0.10740170 -0.78817355 0.00000000
6 0.01931962 0.00000000 -0.78817355 0.10740170 0.00000000
7 0.00000000 -0.26713016 0.00000000 0.00000000 -0.73722416
8 0.02013014 0.00000000 0.39118852 2.87075944 0.00000000
9 -0.07034217 0.00000000 2.87075944 -0.39118852 0.00000000
10 0.00000000 0.97277464 0.00000000 0.00000000 2.68519334
11 -0.00955126 0.00000000 -0.20930308 -1.53598265 0.00000000
12 0.03337566 0.00000000 -1.53598265 0.20930308 0.00000000
13 0.00000000 -0.47082515 0.00000000 0.00000000 -1.46533006
14 0.00000000 0.00397489 0.00000000 0.00000000 -0.00062178
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00001138 0.00000000 -0.00000015 -0.00000108 0.00000000
17 0.00000000 0.00397489 0.00000000 0.00000000 -0.00062178
18 -0.00003976 0.00000000 -0.00000108 0.00000015 0.00000000
19 0.00000000 0.00459326 0.00000000 0.00000000 -0.00117049
20 0.00000000 0.06408567 0.00000000 0.00000000 -0.01854403
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00004585 0.00000000 0.00000071 0.00000522 0.00000000
23 0.00000000 0.06408567 0.00000000 0.00000000 -0.01854403
24 0.00016023 0.00000000 0.00000522 -0.00000071 0.00000000
25 0.00000000 0.06155431 0.00000000 0.00000000 -0.01607421
26 -0.00813105 0.00000000 -0.15667039 -1.14973464 0.00000000
27 0.01270664 0.00000000 -0.51417696 0.07006513 0.00000000
28 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
29 -0.00363632 0.00000000 -0.07006513 -0.51417696 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00363854 0.00000000 -0.07006511 -0.51417686 0.00000000
32 0.02841292 0.00000000 -1.14973464 0.15667039 0.00000000
33 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
34 0.01271440 0.00000000 -0.51417686 0.07006511 0.00000000
35 0.00000000 -0.39233884 0.00000000 0.00000000 -1.07397093
36 0.00000000 -0.02174739 0.00000000 0.00000000 -0.14701373
37 0.00000000 -0.00835402 0.00000000 0.00000000 0.00552869
38 0.00000000 0.05848662 0.00000000 0.00000000 -0.10711031
39 0.00000000 -0.02818734 0.00000000 0.00000000 0.33039970
40 -0.20109591 0.00000000 0.00166426 0.01221324 0.00000000
41 0.70270370 0.00000000 0.01221324 -0.00166426 0.00000000
42 0.00000000 0.68046888 0.00000000 0.00000000 -0.16212481
43 0.72591053 0.00000000 -0.00598782 -0.04394194 0.00000000
44 -2.53660066 0.00000000 -0.04394194 0.00598782 0.00000000
45 0.00000000 -2.45631306 0.00000000 0.00000000 0.58309495
46 -0.41192141 0.00000000 0.00412456 0.03026830 0.00000000
47 1.43940619 0.00000000 0.03026830 -0.00412456 0.00000000
48 0.00000000 1.39399958 0.00000000 0.00000000 -0.40178726
49 0.00000000 -0.00038768 0.00000000 0.00000000 -0.00130948
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000014 0.00000000 -0.00000609 -0.00004471 0.00000000
52 0.00000000 -0.00038768 0.00000000 0.00000000 -0.00130948
53 0.00000050 0.00000000 -0.00004471 0.00000609 0.00000000
54 0.00000000 -0.00077197 0.00000000 0.00000000 -0.00037849
55 0.00000000 -0.00817500 0.00000000 0.00000000 -0.00340802
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000041 0.00000000 0.00002576 0.00018902 0.00000000
58 0.00000000 -0.00817500 0.00000000 0.00000000 -0.00340802
59 -0.00000142 0.00000000 0.00018902 -0.00002576 0.00000000
60 0.00000000 -0.00614584 0.00000000 0.00000000 -0.00753605
61 -0.29265153 0.00000000 0.00238546 0.01750584 0.00000000
62 0.45733538 0.00000000 0.00782885 -0.00106681 0.00000000
63 0.00000000 0.44294713 0.00000000 0.00000000 -0.10403878
64 -0.13087774 0.00000000 0.00106681 0.00782885 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.13087779 0.00000000 0.00106561 0.00782001 0.00000000
67 1.02263300 0.00000000 0.01750584 -0.00238546 0.00000000
68 0.00000000 0.44294713 0.00000000 0.00000000 -0.10403878
69 0.45733555 0.00000000 0.00782001 -0.00106561 0.00000000
70 0.00000000 0.99037648 0.00000000 0.00000000 -0.23245171
11 12 13 14 15
1 0.00567126 -2.99241161 0.09801723 0.00000000 0.00000000
2 -0.01283750 -1.28589774 0.13379400 0.00000000 0.00000000
3 0.10694391 6.69258680 -0.44016226 0.00000000 0.00000000
4 -0.13741812 -0.59629545 0.16054541 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.07450615 0.00320813
6 0.00000000 0.00000000 0.00000000 0.00320813 -0.07450615
7 0.00892951 0.01103111 -0.82490592 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.28036647 -0.01207217
9 0.00000000 0.00000000 0.00000000 -0.01207217 0.28036647
10 -0.03631348 -0.04106261 3.10411293 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.04926192 0.00212115
12 0.00000000 0.00000000 0.00000000 0.00212115 -0.04926192
13 -0.09410131 -0.00623108 -0.54439022 0.00000000 0.00000000
14 0.00110516 -0.06289317 -0.00082307 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00020613 -0.00000888
17 0.00110516 -0.06289317 -0.00082307 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00000888 0.00020613
19 -0.00312169 -0.06348686 0.00198898 0.00000000 0.00000000
20 -0.01559905 -1.00246670 0.05393710 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00125821 0.00005418
23 -0.01559905 -1.00246670 0.05393710 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00005418 -0.00125821
25 0.00662488 -0.99934438 0.03682143 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.11039741 0.00475355
27 0.00000000 0.00000000 0.00000000 0.00212585 -0.04937122
28 0.00724127 0.00760767 -0.54658442 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.04937122 0.00212585
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.04938477 0.00212644
32 0.00000000 0.00000000 0.00000000 0.00475355 -0.11039741
33 0.00724127 0.00760767 -0.54658442 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00212644 -0.04938477
35 0.01689909 0.01710417 -1.22238583 0.00000000 0.00000000
36 2.89725587 0.05356595 0.01687394 0.00000000 0.00000000
37 1.31221246 0.03744162 0.02016408 0.00000000 0.00000000
38 -6.78311347 -0.22778371 -0.06563883 0.00000000 0.00000000
39 0.73171979 0.13570556 0.01772848 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 2.25040083 0.09689898
41 0.00000000 0.00000000 0.00000000 0.09689898 -2.25040083
42 0.01260694 0.05130277 2.10633439 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -8.54540016 -0.36795246
44 0.00000000 0.00000000 0.00000000 -0.36795246 8.54540016
45 -0.04738125 -0.19645991 -7.99601291 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.63148664 0.07024943
47 0.00000000 0.00000000 0.00000000 0.07024943 -1.63148664
48 -0.00520113 -0.04316108 1.52769662 0.00000000 0.00000000
49 0.06034555 -0.00014469 0.00059253 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000903 0.00000039
52 0.06034555 -0.00014469 0.00059253 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000039 -0.00000903
54 0.06088625 0.00467316 -0.00099226 0.00000000 0.00000000
55 0.97127642 0.03573494 0.00320121 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00006181 -0.00000266
58 0.97127642 0.03573494 0.00320121 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00000266 0.00006181
60 0.96842919 0.00904089 0.01392442 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.32561581 0.14319616
62 0.00000000 0.00000000 0.00000000 0.06403927 -1.48726060
63 0.00869478 0.03519512 1.39233449 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.48726060 0.06403927
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.48726121 0.06403930
67 0.00000000 0.00000000 0.00000000 0.14319616 -3.32561581
68 0.00869478 0.03519512 1.39233449 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.06403930 -1.48726121
70 0.01953103 0.07946087 3.11324703 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.04128078 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.08228544 0.00000000 0.00000000
3 0.00000000 0.00000000 0.24285773 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.10821597 0.00000000 0.00000000
5 2.28001469 0.15260073 0.00000000 0.00000000 0.00000000
6 -0.15260073 2.28001469 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -2.13139088 0.00000000 0.00000000
8 -8.61340268 -0.57649259 0.00000000 0.00000000 0.00000000
9 0.57649259 -8.61340268 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 8.06034255 0.00000000 0.00000000
11 1.59306728 0.10662354 0.00000000 0.00000000 0.00000000
12 -0.10662354 1.59306728 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.51620988 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00250906 0.00000172 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000199
16 0.00000562 0.00000038 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00250906 -0.00000172 -0.00000000
18 -0.00000038 0.00000562 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.00312821 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.03606257 -0.00001209 -0.00000003
21 0.00000000 0.00000000 0.00000000 -0.00000003 0.00001396
22 -0.00003060 -0.00000205 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.03606257 0.00001209 0.00000003
24 0.00000205 -0.00003060 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00070848 0.00000000 0.00000000
26 3.36601719 0.22528657 0.00000000 0.00000000 0.00000000
27 -0.10075122 1.50532865 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.40588321 -0.00000003 0.00000000
29 1.50532865 0.10075122 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003
31 1.50532845 0.10075120 0.00000000 0.00000000 0.00000000
32 -0.22528657 3.36601719 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.40588321 0.00000003 0.00000000
34 -0.10075120 1.50532845 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.14336004 0.00000000 0.00000000
36 0.00000000 0.00000000 0.05868690 0.00000000 0.00000000
37 0.00000000 0.00000000 0.13990660 0.00000000 0.00000000
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02166506
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00302759
49 -0.00607845 -1.05948287 -0.00000001 0.00000000 -0.61139496
50 1.22338544 -0.00701879 0.00000002 0.00000003 0.00000000
51 -0.00000001 -0.00000001 1.13745270 -0.45046919 0.00000000
52 0.00607845 1.05948287 0.00000001 -0.00000000 -0.61139496
53 0.00000003 0.00000000 -0.45046919 -1.13745270 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22374356
55 0.00294803 0.51384598 0.00000000 -0.00000000 0.29632361
56 -0.59333823 0.00340409 -0.00000001 -0.00000001 0.00000000
57 0.00000000 0.00000000 -0.55166105 0.21847617 0.00000000
58 -0.00294803 -0.51384598 -0.00000000 0.00000000 0.29632361
59 -0.00000001 -0.00000000 0.21847617 0.55166105 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59408917
61 0.00000000 0.00000000 -0.00000707 0.00000280 0.00000000
62 0.00000000 0.00000000 0.00000125 0.00000316 0.00000000
63 0.00000001 0.00000088 0.00000000 0.00000000 0.00170889
64 0.00000000 0.00000000 -0.00000316 0.00000125 0.00000000
65 -0.00000102 0.00000001 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000491 0.00000195 0.00000000
67 0.00000000 0.00000000 0.00000280 0.00000707 0.00000000
68 -0.00000001 -0.00000088 0.00000000 0.00000000 0.00170889
69 0.00000000 0.00000000 0.00000195 0.00000491 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00402279
61 62 63 64 65
1 14.75635652 0.31041248 0.00000000 0.00000000 -0.38034611
2 -3.34605966 -0.06195369 0.00000000 0.00000000 0.08144334
3 -9.74583268 -0.23092470 0.00000000 0.00000000 0.24701780
4 -3.90845541 -0.05888745 0.00000000 0.00000000 0.11663915
5 0.00000000 0.00000000 1.35933229 -0.20874456 0.00000000
6 0.00000000 0.00000000 0.20874456 1.35933229 0.00000000
7 -0.02134736 -0.94917996 0.00000000 0.00000000 0.87063288
8 0.00000000 0.00000000 -8.97713292 1.37856483 0.00000000
9 0.00000000 0.00000000 -1.37856483 -8.97713292 0.00000000
10 0.15336121 6.39155073 0.00000000 0.00000000 -5.63835641
11 0.00000000 0.00000000 0.66468279 -0.10207138 0.00000000
12 0.00000000 0.00000000 0.10207138 0.66468279 0.00000000
13 -0.00952925 -0.45403357 0.00000000 0.00000000 0.43707363
14 -0.58254229 -0.00983574 0.00000000 0.00000000 0.02087684
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000321 -0.00000049 0.00000000
17 -0.58254229 -0.00983574 0.00000000 0.00000000 0.02087684
18 0.00000000 0.00000000 0.00000049 0.00000321 0.00000000
19 -0.58341152 -0.01971924 0.00000000 0.00000000 0.00961464
20 0.96404835 0.02028719 0.00000000 0.00000000 -0.02944537
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00000256 0.00000039 0.00000000
23 0.96404835 0.02028719 0.00000000 0.00000000 -0.02944537
24 0.00000000 0.00000000 -0.00000039 -0.00000256 0.00000000
25 0.96481383 0.02907680 0.00000000 0.00000000 -0.01928083
26 0.00000000 0.00000000 5.03290703 -0.77287355 0.00000000
27 0.00000000 0.00000000 0.34563956 2.25078445 0.00000000
28 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
29 0.00000000 0.00000000 2.25078445 -0.34563956 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 2.25078420 -0.34563952 0.00000000
32 0.00000000 0.00000000 0.77287355 5.03290703 0.00000000
33 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
34 0.00000000 0.00000000 0.34563952 2.25078420 0.00000000
35 -0.08760985 -3.59979921 0.00000000 0.00000000 3.14567201
36 0.33106288 -10.26260832 0.00000000 0.00000000 -10.47948535
37 -0.08719462 2.36767898 0.00000000 0.00000000 2.32220060
38 -0.18117970 6.69233099 0.00000000 0.00000000 6.98486541
39 -0.12265057 2.75166991 0.00000000 0.00000000 2.74439503
40 0.00000000 0.00000000 0.03223693 -0.00495043 0.00000000
41 0.00000000 0.00000000 0.00495043 0.03223693 0.00000000
42 -0.14052792 0.16035352 0.00000000 0.00000000 -0.45791046
43 0.00000000 0.00000000 -0.22374082 0.03435854 0.00000000
44 0.00000000 0.00000000 -0.03435854 -0.22374082 0.00000000
45 1.12255742 -1.12905917 0.00000000 0.00000000 3.13552402
46 0.00000000 0.00000000 0.01561942 -0.00239858 0.00000000
47 0.00000000 0.00000000 0.00239858 0.01561942 0.00000000
48 -0.05354678 0.07786797 0.00000000 0.00000000 -0.22265074
49 -0.01712746 0.39600006 0.00000000 0.00000000 0.42651363
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00015362 0.00002359 0.00000000
52 -0.01712746 0.39600006 0.00000000 0.00000000 0.42651363
53 0.00000000 0.00000000 -0.00002359 -0.00015362 0.00000000
54 -0.00082053 0.39549897 0.00000000 0.00000000 0.42847053
55 0.02218595 -0.65184348 0.00000000 0.00000000 -0.69201046
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00012074 -0.00001854 0.00000000
58 0.02218595 -0.65184348 0.00000000 0.00000000 -0.69201046
59 0.00000000 0.00000000 0.00001854 0.00012074 0.00000000
60 0.00796426 -0.65155718 0.00000000 0.00000000 -0.69357219
61 0.00000000 0.00000000 0.12663652 -0.01944682 0.00000000
62 0.00000000 0.00000000 0.00869688 0.05663358 0.00000000
63 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
64 0.00000000 0.00000000 0.05663358 -0.00869688 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.05661871 -0.00869460 0.00000000
67 0.00000000 0.00000000 0.01944682 0.12663652 0.00000000
68 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
69 0.00000000 0.00000000 0.00869460 0.05661871 0.00000000
70 -0.65460803 0.64071663 0.00000000 0.00000000 -1.76973771
66 67 68 69 70
1 0.00000000 0.00000000 -2.01485714 59.71939888 47.96263720
2 0.00000000 0.00000000 0.37384237 -28.96200332 -23.22720225
3 0.00000000 0.00000000 1.46438809 -35.15346396 -28.34724571
4 0.00000000 0.00000000 0.47068194 -16.83743433 -13.41491302
5 -0.03859533 -0.00486066 0.00000000 0.00000000 0.00000000
6 -0.00486066 0.03859533 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.52094568 -0.05877592 0.10772900
8 0.24582222 0.03095862 0.00000000 0.00000000 0.00000000
9 0.03095862 -0.24582222 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 3.26941739 0.21845867 -0.40152515
11 -0.01912149 -0.00240814 0.00000000 0.00000000 0.00000000
12 -0.00240814 0.01912149 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.26247221 -0.05002511 0.08665847
14 0.00000000 0.00000000 0.09735814 3.86916622 3.10984971
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00014714 0.00001853 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.09735814 3.86916622 3.10984971
18 0.00001853 -0.00014714 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.10372448 3.87529019 3.10050206
20 0.00000000 0.00000000 -0.15301111 3.60786436 2.90236752
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00011807 -0.00001487 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.15301111 3.60786436 2.90236752
24 -0.00001487 0.00011807 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.15851992 3.59746243 2.91813902
26 -0.13670443 -0.01721643 0.00000000 0.00000000 0.00000000
27 -0.00769942 0.06113608 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.80971408 -0.04257392 0.07916459
29 -0.06113608 -0.00769942 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06115109 -0.00770131 0.00000000 0.00000000 0.00000000
32 -0.01721643 0.13670443 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.80971408 -0.04257392 0.07916459
34 -0.00770131 0.06115109 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -1.81147164 -0.09699095 0.17970519
36 0.00000000 0.00000000 2.52095455 47.85365015 -59.80997057
37 0.00000000 0.00000000 -0.52166552 -23.21413670 28.97284686
38 0.00000000 0.00000000 -1.74021331 -28.14323310 35.31757997
39 0.00000000 0.00000000 -0.62949190 -13.51556253 16.75790682
40 1.34668089 0.16959972 0.00000000 0.00000000 0.00000000
41 0.16959972 -1.34668089 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.27498745 0.08083941 0.09237595
43 -8.95814110 -1.12817984 0.00000000 0.00000000 0.00000000
44 -1.12817984 8.95814110 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.36671298 -0.30073667 -0.34446618
46 0.66244303 0.08342745 0.00000000 0.00000000 0.00000000
47 0.08342745 -0.66244303 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.63323350 0.06770211 0.07370634
49 0.00000000 0.00000000 -0.10984888 3.09968877 -3.87714078
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000468 0.00000059 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.10984888 3.09968877 -3.87714078
53 0.00000059 -0.00000468 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11533586 3.10771034 -3.86934142
55 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000367 -0.00000046 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826
59 -0.00000046 0.00000367 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.17984266 2.87607350 -3.63074196
61 5.02526611 0.63287727 0.00000000 0.00000000 0.00000000
62 0.28303132 -2.24736732 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668
64 2.24736732 0.28303132 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 2.24736785 0.28303139 0.00000000 0.00000000 0.00000000
67 0.63287727 -5.02526611 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668
69 0.28303139 -2.24736785 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.67905978 0.13384202 0.15434602
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993989
2 0.04546432
3 0.24131858
4 0.35191128
5 0.47832879
6 0.47832879
7 0.48586279
8 0.54471057
9 0.54471057
10 0.55810410
11 1.12604615
12 1.22008305
13 1.82324097
14 1.82547726
15 1.82547726
16 1.89450100
17 1.89450100
18 1.91470871
19 2.06814920
20 2.06814920
21 2.06815063
22 2.06815063
23 2.06960905
24 2.11293697
25 2.11293697
26 2.11293697
27 2.11293697
28 2.11419960
29 3.05726636
30 3.13279303
31 4.42364165
32 4.43068711
33 4.43068711
34 4.47910015
35 4.47910015
36 4.50320315
37 6.05502064
38 6.05502064
39 6.05502150
40 6.05502150
41 6.05502193
42 6.05502193
43 6.05506615
44 6.08672663
45 6.08672663
46 6.08672748
47 6.08672748
48 6.08672780
49 6.08672780
50 6.08677106
51 8.12086393
52 8.12086393
53 8.12086472
54 8.12086472
55 8.12149175
56 8.16501060
57 8.16501060
58 8.16501117
59 8.16501117
60 8.16562336
61 9.63737835
62 9.68511176
63 9.70015624
64 9.70015624
65 9.71414618
66 9.74326244
67 9.74326244
68 9.75615225
69 22.39649713
70 22.45163943
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993989
2 0.04546432
3 0.24131858
4 0.35191128
5 0.47832879
6 0.47832879
7 0.48586279
8 0.54471057
9 0.54471057
10 0.55810410
11 1.12604615
12 1.22008305
13 1.82324097
14 1.82547726
15 1.82547726
16 1.89450100
17 1.89450100
18 1.91470871
19 2.06814920
20 2.06814920
21 2.06815063
22 2.06815063
23 2.06960905
24 2.11293697
25 2.11293697
26 2.11293697
27 2.11293697
28 2.11419960
29 3.05726636
30 3.13279303
31 4.42364165
32 4.43068711
33 4.43068711
34 4.47910015
35 4.47910015
36 4.50320315
37 6.05502064
38 6.05502064
39 6.05502150
40 6.05502150
41 6.05502193
42 6.05502193
43 6.05506615
44 6.08672663
45 6.08672663
46 6.08672748
47 6.08672748
48 6.08672780
49 6.08672780
50 6.08677106
51 8.12086393
52 8.12086393
53 8.12086472
54 8.12086472
55 8.12149175
56 8.16501060
57 8.16501060
58 8.16501117
59 8.16501117
60 8.16562336
61 9.63737835
62 9.68511176
63 9.70015624
64 9.70015624
65 9.71414618
66 9.74326244
67 9.74326244
68 9.75615225
69 22.39649713
70 22.45163943
Total CPU time for UHF = 1.352 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.605 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.403906 | 10.990855 |
| 2 | 0.404062 | 10.995088 |
| 3 | 0.472464 | 12.856408 |
| 4 | 0.473055 | 12.872478 |
| 5 | 0.589489 | 16.040821 |
| 6 | 0.597183 | 16.250181 |
| 7 | 0.597183 | 16.250181 |
| 8 | 0.597562 | 16.260478 |
| 9 | 0.601483 | 16.367199 |
| 10 | 0.601483 | 16.367199 |
| 11 | 0.738629 | 20.099127 |
| 12 | 0.738753 | 20.102487 |
| 13 | 0.908866 | 24.731510 |
| 14 | 0.909023 | 24.735770 |
| 15 | 0.913375 | 24.854188 |
| 16 | 0.913375 | 24.854188 |
| 17 | 0.913380 | 24.854338 |
| 18 | 0.913380 | 24.854338 |
| 19 | 1.227195 | 33.393689 |
| 20 | 1.227199 | 33.393775 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.290649 0.084477 0.022756
3 -0.000000 0.000000 0.137302 0.018852 0.005938
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 1.287987 1.658910 0.651940
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 1.259753 0.445341 0.000000 1.785306 0.715888
10 -0.445341 1.259753 -0.000000 1.785306 0.715888
11 0.000000 0.000000 0.230340 0.053057 0.026126
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 0.009178 0.000084 0.000051
15 0.000658 -0.012410 -0.000000 0.000154 0.000094
16 0.012410 0.000658 -0.000000 0.000154 0.000094
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 0.010543 0.000111 0.000091
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.990855 eV f = 0.0000 <S**2> = 0.3197
-------------------------------------------------------------
1A -> 2A = -0.681702
1A -> 3A = 0.181599
1B -> 2B = 0.681702
1B -> 3B = -0.181599
-------------------------------------------------------------
Excitation n. 2: 10.995088 eV f = 0.0228 <S**2> = 0.3274
-------------------------------------------------------------
1A -> 2A = 0.683197
1A -> 3A = -0.173931
1B -> 2B = 0.683197
1B -> 3B = -0.173931
-------------------------------------------------------------
Excitation n. 3: 12.856408 eV f = 0.0059 <S**2> = 0.8997
-------------------------------------------------------------
1A -> 2A = -0.171244
1A -> 3A = -0.678481
1B -> 2B = -0.171244
1B -> 3B = -0.678481
-------------------------------------------------------------
Excitation n. 4: 12.872478 eV f = 0.0000 <S**2> = 0.8986
-------------------------------------------------------------
1A -> 2A = 0.179899
1A -> 3A = 0.676570
1B -> 2B = -0.179899
1B -> 3B = -0.676570
-------------------------------------------------------------
Excitation n. 5: 16.040821 eV f = 0.6519 <S**2> = 0.9532
-------------------------------------------------------------
1A -> 4A = 0.356063
1A -> 7A = 0.587895
1A -> 10A = -0.146707
1B -> 4B = -0.356063
1B -> 7B = -0.587895
1B -> 10B = 0.146707
-------------------------------------------------------------
Excitation n. 6: 16.250181 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 5A = -0.657650
1A -> 6A = -0.256994
1B -> 5B = 0.400755
1B -> 6B = -0.581331
-------------------------------------------------------------
Excitation n. 7: 16.250181 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 5A = -0.256994
1A -> 6A = 0.657650
1B -> 5B = -0.581331
1B -> 6B = -0.400755
-------------------------------------------------------------
Excitation n. 8: 16.260478 eV f = 0.0000 <S**2> = 0.9547
-------------------------------------------------------------
1A -> 4A = -0.361710
1A -> 7A = -0.584946
1A -> 10A = 0.148748
1B -> 4B = -0.361710
1B -> 7B = -0.584946
1B -> 10B = 0.148748
-------------------------------------------------------------
Excitation n. 9: 16.367199 eV f = 0.7159 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 5A = 0.704730
1B -> 5B = 0.203321
1B -> 6B = -0.676138
-------------------------------------------------------------
Excitation n. 10: 16.367199 eV f = 0.7159 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 6A = 0.704730
1B -> 5B = 0.676138
1B -> 6B = 0.203321
-------------------------------------------------------------
Excitation n. 11: 20.099127 eV f = 0.0261 <S**2> = 0.8374
-------------------------------------------------------------
1A -> 4A = -0.607129
1A -> 7A = 0.348607
1B -> 4B = 0.607129
1B -> 7B = -0.348607
-------------------------------------------------------------
Excitation n. 12: 20.102487 eV f = 0.0000 <S**2> = 0.8413
-------------------------------------------------------------
1A -> 4A = 0.603837
1A -> 7A = -0.353382
1B -> 4B = 0.603837
1B -> 7B = -0.353382
-------------------------------------------------------------
Excitation n. 13: 24.731510 eV f = 0.0000 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 7A = 0.169138
1A -> 10A = 0.683200
1B -> 7B = 0.169138
1B -> 10B = 0.683200
-------------------------------------------------------------
Excitation n. 14: 24.735770 eV f = 0.0001 <S**2> = 0.9957
-------------------------------------------------------------
1A -> 7A = 0.165538
1A -> 10A = 0.684040
1B -> 7B = -0.165538
1B -> 10B = -0.684040
-------------------------------------------------------------
Excitation n. 15: 24.854188 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = 0.694449
1A -> 9A = -0.132409
1B -> 8B = -0.186426
1B -> 9B = 0.681936
-------------------------------------------------------------
Excitation n. 16: 24.854188 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = -0.132409
1A -> 9A = -0.694449
1B -> 8B = -0.681936
1B -> 9B = -0.186426
-------------------------------------------------------------
Excitation n. 17: 24.854338 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 8A = -0.696316
1A -> 9A = 0.122428
1B -> 8B = -0.176622
1B -> 9B = 0.684580
-------------------------------------------------------------
Excitation n. 18: 24.854338 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 8A = -0.122428
1A -> 9A = -0.696316
1B -> 8B = 0.684580
1B -> 9B = 0.176622
-------------------------------------------------------------
Excitation n. 19: 33.393689 eV f = 0.0001 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 11A = 0.702165
1B -> 11B = -0.702166
-------------------------------------------------------------
Excitation n. 20: 33.393775 eV f = 0.0000 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 11A = -0.702151
1B -> 11B = -0.702150
Thomas-Reiche-Kuhn sum rule = 2.138866
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 16.677 seconds
Reference in New Issue Copy Permalink