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sfBSE/output/H2/CIS/h2_cis_quack_47.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000165 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 4.986070 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 5.2912331513
------------------
Nuclear repulsion energy = 0.1889918610
------------------
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 = 1.127 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8303626701 | -0.4133089675 | 1.000000 |
| 2 | -0.8785789321 | -0.4093958285 | 0.065955 |
| 3 | -0.9398734752 | -0.4838116050 | 0.075046 |
| 4 | -0.9848503005 | -0.5604446792 | 0.043596 |
| 5 | -0.9974242965 | -0.5977609694 | 0.017939 |
| 6 | -0.9997285841 | -0.6130519860 | 0.006873 |
| 7 | -1.0001080350 | -0.6193508280 | 0.002677 |
| 8 | -1.0001696145 | -0.6219744066 | 0.001140 |
| 9 | -1.0001796693 | -0.6230689249 | 0.000480 |
| 10 | -1.0001813250 | -0.6235244946 | 0.000201 |
| 11 | -1.0001815995 | -0.6237135391 | 0.000083 |
| 12 | -1.0001816452 | -0.6237917693 | 0.000035 |
| 13 | -1.0001816528 | -0.6238240696 | 0.000014 |
| 14 | -1.0001816541 | -0.6238373824 | 0.000006 |
| 15 | -1.0001816543 | -0.6238428619 | 0.000002 |
| 16 | -1.0001816543 | -0.6238451147 | 0.000001 |
| 17 | -1.0001816543 | -0.6238460403 | 0.000000 |
| 18 | -1.0001816543 | -0.6238464203 | 0.000000 |
| 19 | -1.0001816543 | -0.6238465762 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3786087642 au
One-electron a energy: -0.6893043821 au
One-electron b energy: -0.6893043821 au
Kinetic energy: 0.9974126930 au
Kinetic a energy: 0.4987063465 au
Kinetic b energy: 0.4987063465 au
Potential energy: -2.3760214572 au
Potential a energy: -1.1880107286 au
Potential b energy: -1.1880107286 au
-------------------------------------------------
Two-electron energy: 0.1894352489 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1894352489 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8132818251 au
Hartree aa energy: 0.3119232881 au
Hartree ab energy: 0.1894352489 au
Hartree bb energy: 0.3119232881 au
Exchange energy: -0.6238465762 au
Exchange a energy: -0.3119232881 au
Exchange b energy: -0.3119232881 au
-------------------------------------------------
Electronic energy: -1.1891735153 au
Nuclear repulsion: 0.1889918610 au
UHF energy: -1.0001816543 au
-------------------------------------------------
UHF HOMO a energy: -13.602132 eV
UHF LUMO a energy: 1.339753 eV
UHF HOMOa-LUMOa gap: 14.941885 eV
-------------------------------------------------
UHF HOMO b energy: -13.602132 eV
UHF LUMO b energy: 1.339753 eV
UHF HOMOb-LUMOb gap : 14.941885 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.227666
<S**2> (exact) : 0.000000
<S**2> : 0.990624
-------------------------------------------------
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 0.01856401 0.73163825 0.05936252 -0.01034437 -0.16208080
2 -0.00190137 0.02059080 -0.00853150 0.37980957 -0.04375167
3 -0.00702019 -0.77646665 -0.01884103 -3.12809152 0.23995645
4 -0.00186146 0.88170072 0.29937551 1.96100678 -0.12108308
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00001470 -0.00268611 0.03498919 -0.06896746 0.42086374
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00077517 0.00966593 -0.13499785 0.25087399 -1.53629301
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00118074 -0.00478531 0.07356554 -0.13047686 0.84216632
14 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00003913 0.00881369 -0.00389860 0.02677193 -0.00590137
20 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00087154 0.07824538 0.01053756 0.33750860 -0.01016373
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
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 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00015912 -0.00391610 0.05192032 -0.10065792 0.61312647
36 1.00942440 -0.09933053 -0.09448312 0.02588561 -0.12682569
37 -0.00504075 0.00616216 -0.25398963 0.00554527 -0.04619997
38 -0.00702912 -0.08430312 2.68972183 0.01815247 0.19473215
39 -0.00236149 -0.02136270 -2.11402978 -0.28131247 0.00247221
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00041579 -0.00497020 -0.05495142 0.04407886 -0.50782491
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00150730 0.01270995 0.19742033 -0.16977987 1.83506209
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00072443 -0.01683441 -0.11066942 0.08771729 -1.08775941
49 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00069063 0.00173717 -0.02476418 0.00484800 -0.00444688
55 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00090472 0.00704531 -0.28220049 -0.01229375 -0.01234707
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
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 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00061360 -0.00651418 -0.07994409 0.06529024 -0.73701404
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07671606
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10522519
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71459504
4 0.00000000 0.00000000 0.00000000 0.00000000 0.63044524
5 0.12488754 -0.25973949 0.09952311 0.73261683 0.00000000
6 -0.25973949 -0.12488754 0.73261683 -0.09952311 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.61193903
8 -0.45512581 0.94656474 -0.36245196 -2.66810794 0.00000000
9 0.94656474 0.45512581 -2.66810794 0.36245196 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.22599937
11 0.22688586 -0.47187426 0.19621405 1.44438525 0.00000000
12 -0.47187426 -0.22688586 1.44438525 -0.19621405 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.32840585
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00095189 0.00197972 0.00011570 0.00085172 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
18 0.00197972 0.00095189 0.00085172 -0.00011570 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01021396
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00422811 -0.00879357 -0.00052212 -0.00384350 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
24 -0.00879357 -0.00422811 -0.00384350 0.00052212 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03838820
26 0.18268372 -0.37994323 0.14510380 1.06814872 0.00000000
27 -0.16991578 -0.08169864 0.47769063 -0.06489239 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
29 0.08169864 -0.16991578 0.06489239 0.47769063 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08210552 -0.17076200 0.06484542 0.47734488 0.00000000
32 -0.37994323 -0.18268372 1.06814872 -0.14510380 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
34 -0.17076200 -0.08210552 0.47734488 -0.06484542 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.88638059
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12725731
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12095000
38 0.00000000 0.00000000 0.00000000 0.00000000 0.78847323
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.63736211
40 0.30027824 -0.62451478 -0.03038222 -0.22365183 0.00000000
41 -0.62451478 -0.30027824 -0.22365183 0.03038222 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44642350
43 -1.08424663 2.25500205 0.10933686 0.80485854 0.00000000
44 2.25500205 1.08424663 0.80485854 -0.10933686 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60282042
46 0.60897718 -1.26654282 -0.06892792 -0.50739728 0.00000000
47 -1.26654282 -0.60897718 -0.50739728 0.06892792 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.05776012
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00035576 -0.00073989 0.00034057 0.00250703 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
53 -0.00073989 -0.00035576 0.00250703 -0.00034057 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01272474
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00162307 0.00337565 -0.00157751 -0.01161249 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
59 0.00337565 0.00162307 -0.01161249 0.00157751 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03916867
61 0.43715989 -0.90919946 -0.04401089 -0.32397617 0.00000000
62 -0.40660636 -0.19550385 -0.14488655 0.01968227 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
64 0.19550385 -0.40660636 -0.01968227 -0.14488655 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.19566136 -0.40693395 -0.01953912 -0.14383280 0.00000000
67 -0.90919946 -0.43715989 -0.32397617 0.04401089 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
69 -0.40693395 -0.19566136 -0.14383280 0.01953912 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64317085
11 12 13 14 15
1 1.06626063 2.79812164 0.00000000 0.00000000 0.23339707
2 0.41694867 1.22113311 0.00000000 0.00000000 0.06759358
3 -2.29655955 -6.31434421 0.00000000 0.00000000 -0.44824600
4 0.06730343 0.65568530 0.00000000 0.00000000 -0.07979254
5 0.00000000 0.00000000 0.62136476 -0.46258371 0.00000000
6 0.00000000 0.00000000 -0.46258371 -0.62136476 0.00000000
7 0.00612360 -0.01302995 0.00000000 0.00000000 0.77430536
8 0.00000000 0.00000000 -2.34161626 1.74324908 0.00000000
9 0.00000000 0.00000000 1.74324908 2.34161626 0.00000000
10 -0.01035564 0.04498523 0.00000000 0.00000000 -2.94985000
11 0.00000000 0.00000000 0.39784974 -0.29618482 0.00000000
12 0.00000000 0.00000000 -0.29618482 -0.39784974 0.00000000
13 0.03428914 0.03674791 0.00000000 0.00000000 0.41296916
14 0.01773494 0.06021690 0.00000000 0.00000000 0.03072877
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01238464 0.00921992 0.00000000
17 0.01773494 0.06021690 0.00000000 0.00000000 0.03072877
18 0.00000000 0.00000000 0.00921992 0.01238464 0.00000000
19 0.03444838 0.05551508 0.00000000 0.00000000 -0.04168546
20 0.37972190 0.93181431 0.00000000 0.00000000 -0.08497320
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.07754368 -0.05772848 0.00000000
23 0.37972190 0.93181431 0.00000000 0.00000000 -0.08497320
24 0.00000000 0.00000000 -0.05772848 -0.07754368 0.00000000
25 0.29397666 0.95649081 0.00000000 0.00000000 0.38514135
26 0.00000000 0.00000000 0.91916783 -0.68428739 0.00000000
27 0.00000000 0.00000000 -0.30602262 -0.41106435 0.00000000
28 0.00665122 -0.01047434 0.00000000 0.00000000 0.50773417
29 0.00000000 0.00000000 0.41106435 -0.30602262 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.41289513 -0.30738557 0.00000000
32 0.00000000 0.00000000 -0.68428739 -0.91916783 0.00000000
33 0.00665122 -0.01047434 0.00000000 0.00000000 0.50773417
34 0.00000000 0.00000000 -0.30738557 -0.41289513 0.00000000
35 0.00733402 -0.02068675 0.00000000 0.00000000 1.14590623
36 2.71594948 -1.01830817 0.00000000 0.00000000 0.11282128
37 1.21714783 -0.50338183 0.00000000 0.00000000 0.12885673
38 -6.34724723 2.46327797 0.00000000 0.00000000 -0.42341289
39 0.66501223 -0.41374921 0.00000000 0.00000000 0.11632399
40 0.00000000 0.00000000 1.67515412 -1.24709199 0.00000000
41 0.00000000 0.00000000 -1.24709199 -1.67515412 0.00000000
42 0.01163668 0.00791955 0.00000000 0.00000000 -1.83591844
43 0.00000000 0.00000000 -6.35869574 4.73382026 0.00000000
44 0.00000000 0.00000000 4.73382026 6.35869574 0.00000000
45 -0.05044946 -0.04319298 0.00000000 0.00000000 6.98779781
46 0.00000000 0.00000000 1.20176845 -0.89467338 0.00000000
47 0.00000000 0.00000000 -0.89467338 -1.20176845 0.00000000
48 -0.03373399 0.02418061 0.00000000 0.00000000 -1.32289293
49 0.05469423 -0.02598016 0.00000000 0.00000000 0.00802946
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00503377 -0.00374746 0.00000000
52 0.05469423 -0.02598016 0.00000000 0.00000000 0.00802946
53 0.00000000 0.00000000 -0.00374746 -0.00503377 0.00000000
54 0.06205149 -0.00819196 0.00000000 0.00000000 -0.01469297
55 0.92293368 -0.31108008 0.00000000 0.00000000 -0.00627892
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.03272643 0.02436365 0.00000000
58 0.92293368 -0.31108008 0.00000000 0.00000000 -0.00627892
59 0.00000000 0.00000000 0.02436365 0.03272643 0.00000000
60 0.88406513 -0.40743691 0.00000000 0.00000000 0.14550632
61 0.00000000 0.00000000 2.47624184 -1.84347298 0.00000000
62 0.00000000 0.00000000 -0.82442618 -1.10740902 0.00000000
63 0.00727847 0.00181198 0.00000000 0.00000000 -1.21086272
64 0.00000000 0.00000000 1.10740902 -0.82442618 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 1.10805603 -0.82490786 0.00000000
67 0.00000000 0.00000000 -1.84347298 -2.47624184 0.00000000
68 0.00727847 0.00181198 0.00000000 0.00000000 -1.21086272
69 0.00000000 0.00000000 -0.82490786 -1.10805603 0.00000000
70 0.01914608 0.01203144 0.00000000 0.00000000 -2.71078227
16 17 18 19 20
1 0.00000000 0.00000000 0.09009528 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.16896213 0.00000000 0.00000000
3 0.00000000 0.00000000 0.17245797 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.24214820 0.00000000 0.00000000
5 -0.39271038 -2.07783423 0.00000000 0.00000000 0.00000000
6 -2.07783423 0.39271038 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.79461004 0.00000000 0.00000000
8 1.48388333 7.85124027 0.00000000 0.00000000 0.00000000
9 7.85124027 -1.48388333 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.76309109 0.00000000 0.00000000
11 -0.27689925 -1.46507647 0.00000000 0.00000000 0.00000000
12 -1.46507647 0.27689925 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.33266316 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02612749 -0.00201956 -0.00000396
15 0.00000000 0.00000000 0.00000000 0.00000457 -0.00233199
16 -0.00144334 -0.00763671 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02612749 0.00201956 0.00000396
18 -0.00763671 0.00144334 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.02679052 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.10921546 0.01410471 0.00002762
21 0.00000000 0.00000000 0.00000000 -0.00003190 0.01628672
22 0.00939755 0.04972254 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.10921546 -0.01410471 -0.00002762
24 0.04972254 -0.00939755 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.24739986 0.00000000 0.00000000
26 -0.57969917 -3.06719363 0.00000000 0.00000000 0.00000000
27 -1.37169069 0.25924935 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.18663917 0.00002513 0.00000005
29 -0.25924935 -1.37169069 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000006 0.00002901
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00942440 0.09933053 0.09448312 -0.02588561 0.12682569
2 0.00504075 -0.00616216 0.25398963 -0.00554527 0.04619997
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61 62 63 64 65
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59 0.00000000 -0.01250142 0.00406531 0.00000000 0.00095345
60 -0.28893600 0.00000000 0.00000000 -0.85027116 0.00000000
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66 67 68 69 70
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3 0.00000000 0.70329286 -0.72804229 32.55848201 31.49998620
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31 0.13510644 -0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00000000 -5.01151738 -0.10793240 0.00406711 -0.02850273
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37 -0.00000000 -0.96262755 0.01851557 25.52443441 -27.04103012
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51 -0.00112889 0.00000000 0.00000000 0.00000000 0.00000000
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53 -0.00437576 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00000000 -0.27531851 0.02174660 -3.38615740 3.63914892
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.27231170 -0.01040650 -3.12478105 3.44545963
59 0.00369575 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.35961998 -0.03445863 -3.18222428 3.39108455
61 -1.23876926 0.00000000 0.00000000 0.00000000 0.00000000
62 -2.14737333 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
64 -0.55399446 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 -4.80167273 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
69 -2.14851768 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00000000 -0.34559277 5.25558081 -0.00557097 -0.02833842
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49986912
2 0.04923502
3 0.25378913
4 0.35874134
5 0.42596686
6 0.46879517
7 0.46879517
8 0.55472032
9 0.55472032
10 0.70077793
11 1.10871096
12 1.23317717
13 1.81388021
14 1.81388021
15 1.83512407
16 1.90255864
17 1.90255864
18 1.90472487
19 2.06801596
20 2.06801596
21 2.07150882
22 2.07150882
23 2.09193906
24 2.11270321
25 2.11270321
26 2.11933698
27 2.11933698
28 2.30871424
29 3.05902016
30 3.15317169
31 4.42413698
32 4.42413698
33 4.49105635
34 4.49105635
35 4.51008393
36 4.56407000
37 6.05476553
38 6.05476553
39 6.05476604
40 6.05476604
41 6.05503382
42 6.05503382
43 6.06105343
44 6.08638495
45 6.08638495
46 6.08639422
47 6.08639422
48 6.08662864
49 6.08662864
50 6.09293812
51 8.12043597
52 8.12043597
53 8.12049687
54 8.12049687
55 8.12081536
56 8.16454197
57 8.16454197
58 8.16623086
59 8.16623086
60 8.21854190
61 9.64002703
62 9.69905102
63 9.69905102
64 9.70976866
65 9.74672830
66 9.74672830
67 9.74691959
68 9.78626885
69 22.38403935
70 22.60536551
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49986912
2 0.04923502
3 0.25378913
4 0.35874134
5 0.42596686
6 0.46879517
7 0.46879517
8 0.55472032
9 0.55472032
10 0.70077793
11 1.10871096
12 1.23317717
13 1.81388021
14 1.81388021
15 1.83512407
16 1.90255864
17 1.90255864
18 1.90472487
19 2.06801596
20 2.06801596
21 2.07150882
22 2.07150882
23 2.09193906
24 2.11270321
25 2.11270321
26 2.11933698
27 2.11933698
28 2.30871424
29 3.05902016
30 3.15317169
31 4.42413698
32 4.42413698
33 4.49105635
34 4.49105635
35 4.51008393
36 4.56407000
37 6.05476553
38 6.05476553
39 6.05476604
40 6.05476604
41 6.05503382
42 6.05503382
43 6.06105343
44 6.08638495
45 6.08638495
46 6.08639422
47 6.08639422
48 6.08662864
49 6.08662864
50 6.09293812
51 8.12043597
52 8.12043597
53 8.12049687
54 8.12049687
55 8.12081536
56 8.16454197
57 8.16454197
58 8.16623086
59 8.16623086
60 8.21854190
61 9.64002703
62 9.69905102
63 9.69905102
64 9.70976866
65 9.74672830
66 9.74672830
67 9.74691959
68 9.78626885
69 22.38403935
70 22.60536551
Total CPU time for UHF = 1.597 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.469 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.356834 | 9.709960 |
| 2 | 0.359273 | 9.776328 |
| 3 | 0.473683 | 12.889571 |
| 4 | 0.479581 | 13.050073 |
| 5 | 0.590644 | 16.072236 |
| 6 | 0.590644 | 16.072236 |
| 7 | 0.590841 | 16.077592 |
| 8 | 0.603857 | 16.431790 |
| 9 | 0.603857 | 16.431790 |
| 10 | 0.610500 | 16.612546 |
| 11 | 0.690387 | 18.786391 |
| 12 | 0.690643 | 18.793359 |
| 13 | 0.865152 | 23.541988 |
| 14 | 0.865152 | 23.541988 |
| 15 | 0.866290 | 23.572962 |
| 16 | 0.866290 | 23.572962 |
| 17 | 0.945611 | 25.731391 |
| 18 | 0.950013 | 25.851175 |
| 19 | 1.219146 | 33.174645 |
| 20 | 1.220543 | 33.212663 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.694682 0.482584 0.115586
3 -0.000000 -0.000000 0.473717 0.224408 0.070866
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
6 0.000000 0.000000 0.000000 0.000000 0.000000
7 0.000000 0.000000 -1.062476 1.128854 0.444649
8 0.050178 1.337637 0.000000 1.791792 0.721324
9 -1.337637 0.050178 0.000000 1.791792 0.721324
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
11 -0.000000 -0.000000 -0.045227 0.002045 0.000941
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.000827 0.022221 0.000000 0.000494 0.000285
14 0.022221 -0.000827 0.000000 0.000494 0.000285
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 -0.241328 0.058239 0.036885
19 0.000000 0.000000 -0.001151 0.000001 0.000001
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.709960 eV f = 0.0000 <S**2> = 0.2296
-------------------------------------------------------------
1A -> 2A = -0.692382
1B -> 2B = -0.692382
-------------------------------------------------------------
Excitation n. 2: 9.776328 eV f = 0.1156 <S**2> = 0.2500
-------------------------------------------------------------
1A -> 2A = -0.693674
1A -> 5A = -0.123452
1B -> 2B = 0.693674
1B -> 5B = 0.123452
-------------------------------------------------------------
Excitation n. 3: 12.889571 eV f = 0.0709 <S**2> = 0.9910
-------------------------------------------------------------
1A -> 3A = -0.694988
1A -> 5A = -0.107946
1B -> 3B = 0.694988
1B -> 5B = 0.107946
-------------------------------------------------------------
Excitation n. 4: 13.050073 eV f = 0.0000 <S**2> = 0.9901
-------------------------------------------------------------
1A -> 3A = 0.694845
1B -> 3B = 0.694845
-------------------------------------------------------------
Excitation n. 5: 16.072236 eV f = 0.0000 <S**2> = 1.0210
-------------------------------------------------------------
1A -> 6A = -0.668489
1A -> 7A = 0.155032
1A -> 8A = -0.114821
1A -> 9A = 0.120878
1B -> 6B = -0.569065
1B -> 7B = 0.383508
1B -> 8B = -0.103100
1B -> 9B = 0.131018
-------------------------------------------------------------
Excitation n. 6: 16.072236 eV f = 0.0000 <S**2> = 1.0210
-------------------------------------------------------------
1A -> 6A = 0.155032
1A -> 7A = 0.668489
1A -> 8A = 0.120878
1A -> 9A = 0.114821
1B -> 6B = 0.383508
1B -> 7B = 0.569065
1B -> 8B = 0.131018
1B -> 9B = 0.103100
-------------------------------------------------------------
Excitation n. 7: 16.077592 eV f = 0.4446 <S**2> = 0.9704
-------------------------------------------------------------
1A -> 2A = -0.120703
1A -> 4A = 0.145355
1A -> 5A = 0.649054
1A -> 10A = -0.178878
1B -> 2B = 0.120703
1B -> 4B = -0.145355
1B -> 5B = -0.649054
1B -> 10B = 0.178878
-------------------------------------------------------------
Excitation n. 8: 16.431790 eV f = 0.7213 <S**2> = 0.9834
-------------------------------------------------------------
1A -> 6A = -0.603278
1A -> 7A = -0.318441
1A -> 8A = -0.181838
1B -> 6B = 0.677214
1B -> 8B = 0.179400
-------------------------------------------------------------
Excitation n. 9: 16.431790 eV f = 0.7213 <S**2> = 0.9834
-------------------------------------------------------------
1A -> 6A = -0.318441
1A -> 7A = 0.603278
1A -> 9A = 0.181838
1B -> 7B = -0.677214
1B -> 9B = -0.179400
-------------------------------------------------------------
Excitation n. 10: 16.612546 eV f = 0.0000 <S**2> = 0.8605
-------------------------------------------------------------
1A -> 4A = 0.169780
1A -> 5A = 0.651398
1A -> 10A = -0.182805
1B -> 4B = 0.169780
1B -> 5B = 0.651398
1B -> 10B = -0.182805
-------------------------------------------------------------
Excitation n. 11: 18.786391 eV f = 0.0009 <S**2> = 0.8795
-------------------------------------------------------------
1A -> 4A = -0.689906
1A -> 5A = 0.142403
1B -> 4B = 0.689906
1B -> 5B = -0.142403
-------------------------------------------------------------
Excitation n. 12: 18.793359 eV f = 0.0000 <S**2> = 0.8866
-------------------------------------------------------------
1A -> 4A = 0.683744
1A -> 5A = -0.169956
1B -> 4B = 0.683744
1B -> 5B = -0.169956
-------------------------------------------------------------
Excitation n. 13: 23.541988 eV f = 0.0003 <S**2> = 1.0163
-------------------------------------------------------------
1A -> 6A = 0.162255
1A -> 8A = -0.679465
1B -> 6B = -0.182117
1B -> 8B = 0.670337
1B -> 9B = -0.129497
-------------------------------------------------------------
Excitation n. 14: 23.541988 eV f = 0.0003 <S**2> = 1.0163
-------------------------------------------------------------
1A -> 7A = 0.162255
1A -> 9A = -0.679465
1B -> 7B = -0.182117
1B -> 8B = 0.129497
1B -> 9B = 0.670337
-------------------------------------------------------------
Excitation n. 15: 23.572962 eV f = 0.0000 <S**2> = 0.9792
-------------------------------------------------------------
1A -> 6A = 0.155719
1A -> 8A = -0.672041
1A -> 9A = 0.141942
1B -> 6B = 0.167344
1B -> 8B = -0.655957
1B -> 9B = 0.203734
-------------------------------------------------------------
Excitation n. 16: 23.572962 eV f = 0.0000 <S**2> = 0.9792
-------------------------------------------------------------
1A -> 7A = -0.155719
1A -> 8A = 0.141942
1A -> 9A = 0.672041
1B -> 7B = -0.167344
1B -> 8B = 0.203734
1B -> 9B = 0.655957
-------------------------------------------------------------
Excitation n. 17: 25.731391 eV f = 0.0000 <S**2> = 1.0619
-------------------------------------------------------------
1A -> 5A = 0.176635
1A -> 10A = 0.679207
1B -> 5B = 0.176635
1B -> 10B = 0.679207
-------------------------------------------------------------
Excitation n. 18: 25.851175 eV f = 0.0369 <S**2> = 0.9242
-------------------------------------------------------------
1A -> 5A = -0.175206
1A -> 10A = -0.680081
1B -> 5B = 0.175206
1B -> 10B = 0.680081
-------------------------------------------------------------
Excitation n. 19: 33.174645 eV f = 0.0000 <S**2> = 1.0224
-------------------------------------------------------------
1A -> 11A = -0.682985
1A -> 12A = 0.165265
1B -> 11B = 0.682985
1B -> 12B = -0.165265
-------------------------------------------------------------
Excitation n. 20: 33.212663 eV f = 0.0000 <S**2> = 0.9795
-------------------------------------------------------------
1A -> 11A = -0.680881
1A -> 12A = 0.174002
1B -> 11B = -0.680881
1B -> 12B = 0.174002
Thomas-Reiche-Kuhn sum rule = 2.112147
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.204 seconds
Reference in New Issue Copy Permalink