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sfBSE/output/H2/CIS/h2_cis_quack_36.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.690451 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 4.2518837823
------------------
Nuclear repulsion energy = 0.2351898714
------------------
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 = 1.132 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8763549219 | -0.4510070083 | 1.000000 |
| 2 | -0.9109577083 | -0.4277517406 | 0.043297 |
| 3 | -0.9364325713 | -0.4558482236 | 0.056627 |
| 4 | -0.9685769553 | -0.5098722894 | 0.053468 |
| 5 | -0.9903098248 | -0.5593222700 | 0.035405 |
| 6 | -0.9986832284 | -0.5895162684 | 0.018812 |
| 7 | -1.0010169674 | -0.6050159995 | 0.009080 |
| 8 | -1.0015781063 | -0.6125348538 | 0.004232 |
| 9 | -1.0017048886 | -0.6161135603 | 0.001951 |
| 10 | -1.0017327949 | -0.6178023055 | 0.000898 |
| 11 | -1.0017388693 | -0.6185951466 | 0.000414 |
| 12 | -1.0017401852 | -0.6189661195 | 0.000191 |
| 13 | -1.0017404696 | -0.6191393015 | 0.000088 |
| 14 | -1.0017405310 | -0.6192200222 | 0.000041 |
| 15 | -1.0017405443 | -0.6192576062 | 0.000019 |
| 16 | -1.0017405471 | -0.6192750929 | 0.000009 |
| 17 | -1.0017405478 | -0.6192832248 | 0.000004 |
| 18 | -1.0017405479 | -0.6192870052 | 0.000002 |
| 19 | -1.0017405479 | -0.6192887622 | 0.000001 |
| 20 | -1.0017405479 | -0.6192895787 | 0.000000 |
| 21 | -1.0017405479 | -0.6192899581 | 0.000000 |
| 22 | -1.0017405479 | -0.6192901343 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4750476637 au
One-electron a energy: -0.7375238319 au
One-electron b energy: -0.7375238319 au
Kinetic energy: 0.9877145892 au
Kinetic a energy: 0.4938572946 au
Kinetic b energy: 0.4938572946 au
Potential energy: -2.4627622529 au
Potential a energy: -1.2313811265 au
Potential b energy: -1.2313811265 au
-------------------------------------------------
Two-electron energy: 0.2381172444 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2381172444 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8574073787 au
Hartree aa energy: 0.3096450672 au
Hartree ab energy: 0.2381172444 au
Hartree bb energy: 0.3096450672 au
Exchange energy: -0.6192901343 au
Exchange a energy: -0.3096450672 au
Exchange b energy: -0.3096450672 au
-------------------------------------------------
Electronic energy: -1.2369304193 au
Nuclear repulsion: 0.2351898714 au
UHF energy: -1.0017405479 au
-------------------------------------------------
UHF HOMO a energy: -13.589545 eV
UHF LUMO a energy: 1.481689 eV
UHF HOMOa-LUMOa gap: 15.071234 eV
-------------------------------------------------
UHF HOMO b energy: -13.589545 eV
UHF LUMO b energy: 1.481689 eV
UHF HOMOb-LUMOb gap : 15.071234 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.193797
<S**2> (exact) : 0.000000
<S**2> : 0.953186
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00451937 0.16365515 -0.10496034 0.09010793 0.00000000
2 0.00592888 0.00354829 -0.25087418 -0.03044867 0.00000000
3 0.00585606 0.03079444 2.67276879 0.20187686 0.00000000
4 0.00194660 0.16200434 -2.18203156 -0.56573289 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.60379183
6 0.00000000 0.00000000 0.00000000 0.00000000 0.12654952
7 -0.00063358 -0.00151185 0.04330656 -0.11259897 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 2.17951292
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.45680696
10 0.00225227 -0.00254262 -0.15010626 0.40790691 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -1.22686375
12 0.00000000 0.00000000 0.00000000 0.00000000 0.25713997
13 -0.00245451 -0.01562810 0.10191759 -0.26391495 0.00000000
14 -0.00076186 -0.00047673 -0.02472131 -0.00014929 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00129222
17 -0.00076186 -0.00047673 -0.02472131 -0.00014929 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027084
19 -0.00064951 -0.00044530 -0.02252779 -0.00059241 0.00000000
20 -0.00045994 -0.00192988 -0.27674893 -0.01624213 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00800510
23 -0.00045994 -0.00192988 -0.27674893 -0.01624213 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00167780
25 -0.00108677 -0.00260718 -0.28309528 -0.02450435 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.87918106
27 0.00000000 0.00000000 0.00000000 0.00000000 0.08240747
28 -0.00035956 0.00013420 0.02863462 -0.07541796 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.39318172
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.39357989
32 0.00000000 0.00000000 0.00000000 0.00000000 0.18426871
33 -0.00035956 0.00013420 0.02863462 -0.07541796 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.08249092
35 -0.00089514 -0.00080973 0.06210961 -0.16419722 0.00000000
36 -0.05339042 -0.74029407 -0.00478171 0.00074882 0.00000000
37 0.00493653 -0.02087271 -0.00938716 0.36462896 0.00000000
38 0.01569605 0.77689284 0.17273495 -3.03946938 0.00000000
39 0.00840117 -0.93233754 0.30238799 2.06700685 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.37751331
41 0.00000000 0.00000000 0.00000000 0.00000000 0.07912351
42 0.00054355 0.00462709 -0.06843304 0.06216248 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.37460867
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.28810603
45 0.00040567 -0.01821324 0.25230316 -0.22086405 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.70852097
47 0.00000000 0.00000000 0.00000000 0.00000000 0.14849983
48 0.00439129 0.00757196 -0.15333844 0.12472109 0.00000000
49 -0.00025860 -0.00884542 -0.00277256 0.02618863 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00244980
52 -0.00025860 -0.00884542 -0.00277256 0.02618863 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00051346
54 -0.00022318 -0.00830027 -0.00233843 0.02332565 0.00000000
55 -0.00016016 -0.07689885 -0.02099746 0.32178870 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01399941
58 -0.00016016 -0.07689885 -0.02099746 0.32178870 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00293415
60 -0.00148477 -0.07892326 -0.01613829 0.33143509 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.55204857
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05174466
63 0.00012567 0.00305562 -0.04691353 0.04124627 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.24688362
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.24754349
67 0.00000000 0.00000000 0.00000000 0.00000000 0.11570458
68 0.00012567 0.00305562 -0.04691353 0.04124627 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05188296
70 0.00031370 0.00704906 -0.10065734 0.08990507 0.00000000
6 7 8 9 10
1 0.00000000 0.06861513 0.00000000 0.00000000 0.33683003
2 0.00000000 -0.04652494 0.00000000 0.00000000 0.09381924
3 0.00000000 0.33674999 0.00000000 0.00000000 -0.84609138
4 0.00000000 -0.20040627 0.00000000 0.00000000 0.78683943
5 0.12654952 0.00000000 0.00625730 0.37322594 0.00000000
6 0.60379183 0.00000000 0.37322594 -0.00625730 0.00000000
7 0.00000000 -0.45137249 0.00000000 0.00000000 0.57265812
8 -0.45680696 0.00000000 -0.02256607 -1.34598685 0.00000000
9 -2.17951292 0.00000000 -1.34598685 0.02256607 0.00000000
10 0.00000000 1.61375708 0.00000000 0.00000000 -2.08746816
11 0.25713997 0.00000000 0.01368838 0.81646390 0.00000000
12 1.22686375 0.00000000 0.81646390 -0.01368838 0.00000000
13 0.00000000 -0.96751853 0.00000000 0.00000000 1.41660338
14 0.00000000 0.00074223 0.00000000 0.00000000 0.00704335
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00027084 0.00000000 0.00006358 0.00379256 0.00000000
17 0.00000000 0.00074223 0.00000000 0.00000000 0.00704335
18 -0.00129222 0.00000000 0.00379256 -0.00006358 0.00000000
19 0.00000000 -0.00782732 0.00000000 0.00000000 0.00883702
20 0.00000000 -0.04754189 0.00000000 0.00000000 0.09863804
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00167780 0.00000000 -0.00036899 -0.02200921 0.00000000
23 0.00000000 -0.04754189 0.00000000 0.00000000 0.09863804
24 0.00800510 0.00000000 -0.02200921 0.00036899 0.00000000
25 0.00000000 -0.01551462 0.00000000 0.00000000 0.06146011
26 0.18426871 0.00000000 0.00906882 0.54092315 0.00000000
27 0.39318172 0.00000000 0.24190818 -0.00405570 0.00000000
28 0.00000000 -0.29579882 0.00000000 0.00000000 0.36351060
29 0.08240747 0.00000000 0.00405570 0.24190818 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08249092 0.00000000 0.00403701 0.24079338 0.00000000
32 0.87918106 0.00000000 0.54092315 -0.00906882 0.00000000
33 0.00000000 -0.29579882 0.00000000 0.00000000 0.36351060
34 0.39357989 0.00000000 0.24079338 -0.00403701 0.00000000
35 0.00000000 -0.65398568 0.00000000 0.00000000 0.82260246
36 0.00000000 0.13479445 0.00000000 0.00000000 -0.22989966
37 0.00000000 -0.10891240 0.00000000 0.00000000 -0.05164546
38 0.00000000 0.67237619 0.00000000 0.00000000 0.61626751
39 0.00000000 -0.30960543 0.00000000 0.00000000 -0.76088000
40 0.07912351 0.00000000 -0.01147320 -0.68433628 0.00000000
41 0.37751331 0.00000000 -0.68433628 0.01147320 0.00000000
42 0.00000000 0.38819429 0.00000000 0.00000000 0.69058735
43 -0.28810603 0.00000000 0.04178581 2.49237739 0.00000000
44 -1.37460867 0.00000000 2.49237739 -0.04178581 0.00000000
45 0.00000000 -1.40015986 0.00000000 0.00000000 -2.53241929
46 0.14849983 0.00000000 -0.02295120 -1.36895885 0.00000000
47 0.70852097 0.00000000 -1.36895885 0.02295120 0.00000000
48 0.00000000 0.76262480 0.00000000 0.00000000 1.60492023
49 0.00000000 -0.00146831 0.00000000 0.00000000 -0.00479825
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00051346 0.00000000 0.00003684 0.00219753 0.00000000
52 0.00000000 -0.00146831 0.00000000 0.00000000 -0.00479825
53 0.00244980 0.00000000 0.00219753 -0.00003684 0.00000000
54 0.00000000 -0.00964000 0.00000000 0.00000000 -0.00712765
55 0.00000000 -0.08430390 0.00000000 0.00000000 -0.06740049
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00293415 0.00000000 -0.00020423 -0.01218134 0.00000000
58 0.00000000 -0.08430390 0.00000000 0.00000000 -0.06740049
59 -0.01399941 0.00000000 -0.01218134 0.00020423 0.00000000
60 0.00000000 -0.05706875 0.00000000 0.00000000 -0.03639560
61 0.11570458 0.00000000 -0.01670912 -0.99664048 0.00000000
62 0.24688362 0.00000000 -0.44571117 0.00747255 0.00000000
63 0.00000000 0.25667875 0.00000000 0.00000000 0.44188615
64 0.05174466 0.00000000 -0.00747255 -0.44571117 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.05188296 0.00000000 -0.00746332 -0.44516119 0.00000000
67 0.55204857 0.00000000 -0.99664048 0.01670912 0.00000000
68 0.00000000 0.25667875 0.00000000 0.00000000 0.44188615
69 0.24754349 0.00000000 -0.44516119 0.00746332 0.00000000
70 0.00000000 0.56509113 0.00000000 0.00000000 0.99615221
11 12 13 14 15
1 -2.65767086 -0.96910143 0.00000000 0.00000000 0.36013455
2 -1.23249024 -0.55795421 0.00000000 0.00000000 0.01954561
3 6.23511069 2.60289285 0.00000000 0.00000000 -0.55448784
4 -0.61564215 -0.42616957 0.00000000 0.00000000 -0.07690227
5 0.00000000 0.00000000 -1.99414738 -0.34584367 0.00000000
6 0.00000000 0.00000000 0.34584367 -1.99414738 0.00000000
7 -0.06644450 0.24355090 0.00000000 0.00000000 -1.71651153
8 0.00000000 0.00000000 7.57320652 1.31341624 0.00000000
9 0.00000000 0.00000000 -1.31341624 7.57320652 0.00000000
10 0.24369955 -0.90820286 0.00000000 0.00000000 6.45017072
11 0.00000000 0.00000000 -1.41602762 -0.24558074 0.00000000
12 0.00000000 0.00000000 0.24558074 -1.41602762 0.00000000
13 -0.02262845 0.35645367 0.00000000 0.00000000 -1.28513016
14 -0.05325744 -0.02379219 0.00000000 0.00000000 0.05720102
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.01656881 0.00287352 0.00000000
17 -0.05325744 -0.02379219 0.00000000 0.00000000 0.05720102
18 0.00000000 0.00000000 -0.00287352 0.01656881 0.00000000
19 -0.05602219 -0.01136980 0.00000000 0.00000000 -0.08090231
20 -0.89484390 -0.34619098 0.00000000 0.00000000 -0.21443486
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.11176440 -0.01938323 0.00000000
23 -0.89484390 -0.34619098 0.00000000 0.00000000 -0.21443486
24 0.00000000 0.00000000 0.01938323 -0.11176440 0.00000000
25 -0.87733873 -0.45267720 0.00000000 0.00000000 0.68739375
26 0.00000000 0.00000000 -2.94719946 -0.51113087 0.00000000
27 0.00000000 0.00000000 0.22858467 -1.31802767 0.00000000
28 -0.04541903 0.15540485 0.00000000 0.00000000 -1.14871225
29 0.00000000 0.00000000 -1.31802767 -0.22858467 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -1.32023686 -0.22896781 0.00000000
32 0.00000000 0.00000000 0.51113087 -2.94719946 0.00000000
33 -0.04541903 0.15540485 0.00000000 0.00000000 -1.14871225
34 0.00000000 0.00000000 0.22896781 -1.32023686 0.00000000
35 -0.09982258 0.35395075 0.00000000 0.00000000 -2.53566127
36 -0.99328079 2.74471159 0.00000000 0.00000000 0.54751077
37 -0.34209481 1.28347016 0.00000000 0.00000000 0.08746013
38 1.92558099 -6.38388815 0.00000000 0.00000000 -0.96358249
39 -0.01268368 0.64007880 0.00000000 0.00000000 0.17259296
40 0.00000000 0.00000000 -0.67174308 -0.11649996 0.00000000
41 0.00000000 0.00000000 0.11649996 -0.67174308 0.00000000
42 0.23350338 0.08261656 0.00000000 0.00000000 0.85614214
43 0.00000000 0.00000000 2.53541244 0.43971491 0.00000000
44 0.00000000 0.00000000 -0.43971491 2.53541244 0.00000000
45 -0.86371227 -0.31319073 0.00000000 0.00000000 -3.13677198
46 0.00000000 0.00000000 -0.38218552 -0.06628218 0.00000000
47 0.00000000 0.00000000 0.06628218 -0.38218552 0.00000000
48 0.33827108 0.18266194 0.00000000 0.00000000 0.45317652
49 -0.01719042 0.05741429 0.00000000 0.00000000 0.05700786
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.03140200 -0.00544603 0.00000000
52 -0.01719042 0.05741429 0.00000000 0.00000000 0.05700786
53 0.00000000 0.00000000 0.00544603 -0.03140200 0.00000000
54 -0.02643400 0.05446889 0.00000000 0.00000000 -0.06922541
55 -0.30686509 0.94435386 0.00000000 0.00000000 -0.12389454
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.20911529 0.03626673 0.00000000
58 -0.30686509 0.94435386 0.00000000 0.00000000 -0.12389454
59 0.00000000 0.00000000 -0.03626673 0.20911529 0.00000000
60 -0.23177085 0.97926318 0.00000000 0.00000000 0.63727583
61 0.00000000 0.00000000 -0.99498390 -0.17255940 0.00000000
62 0.00000000 0.00000000 0.07717091 -0.44497033 0.00000000
63 0.15031274 0.04958858 0.00000000 0.00000000 0.59128478
64 0.00000000 0.00000000 -0.44497033 -0.07717091 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.44869098 -0.07781618 0.00000000
67 0.00000000 0.00000000 0.17255940 -0.99498390 0.00000000
68 0.15031274 0.04958858 0.00000000 0.00000000 0.59128478
69 0.00000000 0.00000000 0.07781618 -0.44869098 0.00000000
70 0.34055022 0.11730375 0.00000000 0.00000000 1.27459556
16 17 18 19 20
1 0.00000000 0.00000000 0.33676594 0.00000000 0.00000000
2 0.00000000 0.00000000 0.07369898 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.66336278 0.00000000 0.00000000
4 0.00000000 0.00000000 0.41522110 0.00000000 0.00000000
5 -0.28918286 -0.79846954 0.00000000 0.21188602 0.23955416
6 0.79846954 -0.28918286 0.00000000 -0.23955416 0.21188602
7 0.00000000 0.00000000 1.32825747 0.00000000 0.00000000
8 1.09925180 3.03516972 0.00000000 -0.80714490 -0.91254213
9 -3.03516972 1.09925180 0.00000000 0.91254213 -0.80714490
10 0.00000000 0.00000000 -5.14362200 0.00000000 0.00000000
11 -0.23592475 -0.65141733 0.00000000 0.16820411 0.19016826
12 0.65141733 -0.23592475 0.00000000 -0.19016826 0.16820411
13 0.00000000 0.00000000 1.32340197 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02129988 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01581398 -0.04366434 0.00000000 0.07131266 0.08062469
17 0.00000000 0.00000000 0.02129988 0.00000000 0.00000000
18 0.04366434 -0.01581398 0.00000000 -0.08062469 0.07131266
19 0.00000000 0.00000000 -0.01929515 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.01065385 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.11128173 0.30726258 0.00000000 -0.50536864 -0.57135983
23 0.00000000 0.00000000 -0.01065385 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.01485678 -3.23044620 3.42485168
59 -0.01415431 -0.00509312 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.01161120 -3.26237064 3.33851414
61 -1.63915436 4.55538558 0.00000000 0.00000000 0.00000000
62 2.03723036 0.73305211 0.00000000 0.00000000 0.00000000
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64 -0.73305211 2.03723036 0.00000000 0.00000000 0.00000000
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66 -0.73498070 2.04259010 0.00000000 0.00000000 0.00000000
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69 2.04259010 0.73498070 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.27301529 -0.03146972 0.09186130
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.05339042 0.74029407 -0.00478171 0.00074882 0.00000000
2 0.00493653 0.02087271 -0.00938716 0.36462896 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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62 -0.09411362 0.76956992 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634
64 0.76956992 0.09411362 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.78016273 0.09540906 0.00000000 0.00000000 0.00000000
67 -0.21044446 1.72081065 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634
69 -0.09540906 0.78016273 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.70971570 -0.03332613 0.09127269
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49940656
2 0.05445108
3 0.25208143
4 0.35152368
5 0.44979481
6 0.44979481
7 0.47434642
8 0.58230270
9 0.58230270
10 0.79927355
11 1.12440681
12 1.23884820
13 1.81357281
14 1.81357281
15 1.86043173
16 1.89138055
17 1.89138055
18 1.94302575
19 2.02149693
20 2.02149693
21 2.03908065
22 2.06529091
23 2.06529091
24 2.11455458
25 2.11455458
26 2.22869081
27 2.22869081
28 2.68064674
29 3.08901049
30 3.16057657
31 4.38162991
32 4.42992939
33 4.42992939
34 4.49988607
35 4.49988607
36 4.72360001
37 6.05013597
38 6.05412593
39 6.05412593
40 6.05420193
41 6.05420193
42 6.05486635
43 6.05486635
44 6.08537861
45 6.08537861
46 6.08542194
47 6.08542194
48 6.09336827
49 6.09336827
50 6.14841707
51 8.04868142
52 8.08128989
53 8.08128989
54 8.11839243
55 8.11839243
56 8.16431123
57 8.16431123
58 8.22933932
59 8.22933932
60 8.57101056
61 9.64205149
62 9.66601139
63 9.69875381
64 9.69875381
65 9.71962994
66 9.75246210
67 9.75246210
68 9.91037972
69 22.26698559
70 22.91831539
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49940656
2 0.05445108
3 0.25208143
4 0.35152368
5 0.44979481
6 0.44979481
7 0.47434642
8 0.58230270
9 0.58230270
10 0.79927355
11 1.12440681
12 1.23884820
13 1.81357281
14 1.81357281
15 1.86043173
16 1.89138055
17 1.89138055
18 1.94302575
19 2.02149693
20 2.02149693
21 2.03908065
22 2.06529091
23 2.06529091
24 2.11455458
25 2.11455458
26 2.22869081
27 2.22869081
28 2.68064674
29 3.08901049
30 3.16057657
31 4.38162991
32 4.42992939
33 4.42992939
34 4.49988607
35 4.49988607
36 4.72360001
37 6.05013597
38 6.05412593
39 6.05412593
40 6.05420193
41 6.05420193
42 6.05486635
43 6.05486635
44 6.08537861
45 6.08537861
46 6.08542194
47 6.08542194
48 6.09336827
49 6.09336827
50 6.14841707
51 8.04868142
52 8.08128989
53 8.08128989
54 8.11839243
55 8.11839243
56 8.16431123
57 8.16431123
58 8.22933932
59 8.22933932
60 8.57101056
61 9.64205149
62 9.66601139
63 9.69875381
64 9.69875381
65 9.71962994
66 9.75246210
67 9.75246210
68 9.91037972
69 22.26698559
70 22.91831539
Total CPU time for UHF = 1.833 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.458 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.325474 | 8.856589 |
| 2 | 0.337902 | 9.194770 |
| 3 | 0.464358 | 12.635826 |
| 4 | 0.478884 | 13.031111 |
| 5 | 0.576207 | 15.679401 |
| 6 | 0.576207 | 15.679401 |
| 7 | 0.604565 | 16.451053 |
| 8 | 0.604565 | 16.451053 |
| 9 | 0.624882 | 17.003897 |
| 10 | 0.644764 | 17.544910 |
| 11 | 0.659910 | 17.957068 |
| 12 | 0.667226 | 18.156153 |
| 13 | 0.839313 | 22.838875 |
| 14 | 0.839313 | 22.838875 |
| 15 | 0.845175 | 22.998383 |
| 16 | 0.845175 | 22.998383 |
| 17 | 1.012043 | 27.539101 |
| 18 | 1.020846 | 27.778640 |
| 19 | 1.235637 | 33.623398 |
| 20 | 1.239856 | 33.738205 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.974335 0.949329 0.213853
3 -0.000000 0.000000 0.498305 0.248308 0.076869
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 0.563834 1.215065 0.000000 1.794291 0.723177
8 -1.215065 0.563834 0.000000 1.794291 0.723177
9 -0.000000 0.000000 -0.799696 0.639514 0.266414
10 -0.000000 0.000000 0.000000 0.000000 0.000000
11 0.000000 0.000000 -0.371359 0.137907 0.060671
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.025874 -0.089745 0.000000 0.008724 0.004881
14 0.089745 0.025874 0.000000 0.008724 0.004881
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 0.222606 0.049553 0.033724
19 0.000000 -0.000000 -0.033058 0.001093 0.000900
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.856589 eV f = 0.0000 <S**2> = 0.2194
-------------------------------------------------------------
1A -> 2A = 0.692314
1B -> 2B = -0.692314
-------------------------------------------------------------
Excitation n. 2: 9.194770 eV f = 0.2139 <S**2> = 0.1883
-------------------------------------------------------------
1A -> 2A = -0.692493
1A -> 7A = -0.109821
1B -> 2B = -0.692493
1B -> 7B = 0.109821
-------------------------------------------------------------
Excitation n. 3: 12.635826 eV f = 0.0769 <S**2> = 1.0516
-------------------------------------------------------------
1A -> 3A = -0.695985
1B -> 3B = 0.695985
-------------------------------------------------------------
Excitation n. 4: 13.031111 eV f = 0.0000 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 3A = -0.699589
1B -> 3B = -0.699589
-------------------------------------------------------------
Excitation n. 5: 15.679401 eV f = 0.0000 <S**2> = 1.1083
-------------------------------------------------------------
1A -> 5A = 0.680387
1A -> 9A = -0.185306
1B -> 5B = 0.182659
1B -> 6B = -0.655977
1B -> 9B = 0.171518
-------------------------------------------------------------
Excitation n. 6: 15.679401 eV f = 0.0000 <S**2> = 1.1083
-------------------------------------------------------------
1A -> 6A = 0.680387
1A -> 8A = 0.185306
1B -> 5B = 0.655977
1B -> 6B = 0.182659
1B -> 8B = -0.171518
-------------------------------------------------------------
Excitation n. 7: 16.451053 eV f = 0.7232 <S**2> = 0.9103
-------------------------------------------------------------
1A -> 5A = 0.151606
1A -> 6A = -0.653780
1A -> 8A = -0.201318
1B -> 5B = 0.575804
1B -> 6B = 0.344765
1B -> 8B = -0.170896
1B -> 9B = -0.138948
-------------------------------------------------------------
Excitation n. 8: 16.451053 eV f = 0.7232 <S**2> = 0.9103
-------------------------------------------------------------
1A -> 5A = -0.653780
1A -> 6A = -0.151606
1A -> 9A = 0.201318
1B -> 5B = 0.344765
1B -> 6B = -0.575804
1B -> 8B = -0.138948
1B -> 9B = 0.170896
-------------------------------------------------------------
Excitation n. 9: 17.003897 eV f = 0.2664 <S**2> = 1.1078
-------------------------------------------------------------
1A -> 2A = 0.131731
1A -> 3A = -0.104733
1A -> 4A = -0.321833
1A -> 7A = -0.595326
1A -> 10A = 0.105792
1B -> 2B = 0.131731
1B -> 3B = 0.104733
1B -> 4B = 0.321833
1B -> 7B = 0.595326
1B -> 10B = 0.105792
-------------------------------------------------------------
Excitation n. 10: 17.544910 eV f = 0.0000 <S**2> = 0.9343
-------------------------------------------------------------
1A -> 2A = -0.123813
1A -> 4A = 0.613179
1A -> 7A = 0.325924
1B -> 2B = 0.123813
1B -> 4B = 0.613179
1B -> 7B = 0.325924
-------------------------------------------------------------
Excitation n. 11: 17.957068 eV f = 0.0607 <S**2> = 0.8506
-------------------------------------------------------------
1A -> 4A = 0.621498
1A -> 7A = -0.322942
1B -> 4B = -0.621498
1B -> 7B = 0.322942
-------------------------------------------------------------
Excitation n. 12: 18.156153 eV f = 0.0000 <S**2> = 0.7697
-------------------------------------------------------------
1A -> 4A = -0.334786
1A -> 7A = 0.602551
1A -> 10A = -0.143789
1B -> 4B = -0.334786
1B -> 7B = 0.602551
1B -> 10B = 0.143789
-------------------------------------------------------------
Excitation n. 13: 22.838875 eV f = 0.0049 <S**2> = 1.0886
-------------------------------------------------------------
1A -> 5A = -0.103612
1A -> 6A = -0.195525
1A -> 8A = 0.641542
1A -> 9A = -0.196665
1B -> 5B = 0.217877
1B -> 8B = 0.670654
-------------------------------------------------------------
Excitation n. 14: 22.838875 eV f = 0.0049 <S**2> = 1.0886
-------------------------------------------------------------
1A -> 5A = -0.195525
1A -> 6A = 0.103612
1A -> 8A = -0.196665
1A -> 9A = -0.641542
1B -> 6B = -0.217877
1B -> 9B = -0.670654
-------------------------------------------------------------
Excitation n. 15: 22.998383 eV f = 0.0000 <S**2> = 0.8925
-------------------------------------------------------------
1A -> 5A = -0.126119
1A -> 6A = -0.139651
1A -> 8A = 0.582556
1A -> 9A = -0.352926
1B -> 5B = -0.171594
1B -> 8B = -0.654646
1B -> 9B = 0.188060
-------------------------------------------------------------
Excitation n. 16: 22.998383 eV f = 0.0000 <S**2> = 0.8925
-------------------------------------------------------------
1A -> 5A = -0.139651
1A -> 6A = 0.126119
1A -> 8A = -0.352926
1A -> 9A = -0.582556
1B -> 6B = 0.171594
1B -> 8B = 0.188060
1B -> 9B = 0.654646
-------------------------------------------------------------
Excitation n. 17: 27.539101 eV f = 0.0000 <S**2> = 1.1704
-------------------------------------------------------------
1A -> 7A = -0.140715
1A -> 10A = -0.683996
1B -> 7B = -0.140715
1B -> 10B = 0.683996
-------------------------------------------------------------
Excitation n. 18: 27.778640 eV f = 0.0337 <S**2> = 0.8242
-------------------------------------------------------------
1A -> 7A = -0.135437
1A -> 10A = -0.685532
1B -> 7B = 0.135437
1B -> 10B = -0.685532
-------------------------------------------------------------
Excitation n. 19: 33.623398 eV f = 0.0009 <S**2> = 1.0551
-------------------------------------------------------------
1A -> 11A = 0.684788
1A -> 12A = 0.139547
1B -> 11B = -0.684788
1B -> 12B = -0.139547
-------------------------------------------------------------
Excitation n. 20: 33.738205 eV f = 0.0000 <S**2> = 0.9623
-------------------------------------------------------------
1A -> 11A = -0.678940
1A -> 12A = -0.168912
1B -> 11B = -0.678940
1B -> 12B = -0.168912
Thomas-Reiche-Kuhn sum rule = 2.108548
Total CPU time for CIS = 0.010 seconds
Total CPU time for QuAcK = 19.435 seconds
Reference in New Issue Copy Permalink