2689 lines
196 KiB
Plaintext
2689 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.498094 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 3.7794522509
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------------------
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Nuclear repulsion energy = 0.2645886053
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
|
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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||
0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
|
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Exponents Contraction
|
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0.7977000000 1.0000000000
|
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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
|
||
------------------
|
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Number of shells 20
|
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------------------
|
||
|
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------------------
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Number of basis functions 70
|
||
------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.175 seconds
|
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|
||
|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9746372738 | -0.6542657498 | 1.000000 |
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||
| 2 | -0.9877713935 | -0.6455884811 | 0.023180 |
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||
| 3 | -0.9893534809 | -0.6417947626 | 0.008662 |
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||
| 4 | -0.9895609614 | -0.6403280312 | 0.003291 |
|
||
| 5 | -0.9895904033 | -0.6397724576 | 0.001275 |
|
||
| 6 | -0.9895948974 | -0.6395624549 | 0.000504 |
|
||
| 7 | -0.9895956308 | -0.6394829736 | 0.000203 |
|
||
| 8 | -0.9895957577 | -0.6394528393 | 0.000083 |
|
||
| 9 | -0.9895957808 | -0.6394413957 | 0.000035 |
|
||
| 10 | -0.9895957851 | -0.6394370438 | 0.000015 |
|
||
| 11 | -0.9895957859 | -0.6394353868 | 0.000006 |
|
||
| 12 | -0.9895957861 | -0.6394347552 | 0.000003 |
|
||
| 13 | -0.9895957861 | -0.6394345142 | 0.000001 |
|
||
| 14 | -0.9895957861 | -0.6394344222 | 0.000001 |
|
||
| 15 | -0.9895957861 | -0.6394343871 | 0.000000 |
|
||
| 16 | -0.9895957861 | -0.6394343736 | 0.000000 |
|
||
| 17 | -0.9895957861 | -0.6394343685 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.5050889207 au
|
||
One-electron a energy: -1.5050889207 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0444636555 au
|
||
Kinetic a energy: 1.0444636555 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.5495525762 au
|
||
Potential a energy: -2.5495525762 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2509045292 au
|
||
Two-electron aa energy: 0.2509045292 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8903388977 au
|
||
Hartree aa energy: 0.8903388977 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6394343685 au
|
||
Exchange a energy: -0.6394343685 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2541843915 au
|
||
Nuclear repulsion: 0.2645886053 au
|
||
UHF energy: -0.9895957861 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.112889 eV
|
||
UHF LUMO a energy: 6.491503 eV
|
||
UHF HOMOa-LUMOa gap: 18.604392 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.402481 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69242384 -0.75750908 0.09793880 -0.03846620 0.00000000
|
||
2 -0.00527711 0.00178722 0.16646050 -0.19173720 0.00000000
|
||
3 -0.00906402 -0.00663021 -1.87865536 1.88090074 0.00000000
|
||
4 -0.04298183 -0.05126077 1.24169007 -1.97559833 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.47452126
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.11531080
|
||
7 -0.00223127 -0.00002644 -0.08241967 -0.04655463 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.71039439
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.41563354
|
||
10 0.01149632 0.00462489 0.29226666 0.17648936 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.95068657
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.23102112
|
||
13 0.00354815 0.00688855 -0.15199412 -0.07556515 0.00000000
|
||
14 0.00058015 -0.00050037 0.01862164 -0.01553292 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061126
|
||
17 0.00058015 -0.00050037 0.01862164 -0.01553292 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014854
|
||
19 0.00042736 -0.00041291 0.01422760 -0.01595766 0.00000000
|
||
20 -0.00023001 -0.00090388 0.19246937 -0.19461930 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00670711
|
||
23 -0.00023001 -0.00090388 0.19246937 -0.19461930 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00162986
|
||
25 0.00204915 0.00011232 0.21324789 -0.19371245 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.69255869
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.07526376
|
||
28 -0.00188843 -0.00040879 -0.05589111 -0.03258924 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.30972166
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.30810761
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.16829488
|
||
33 -0.00188843 -0.00040879 -0.05589111 -0.03258924 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.07487154
|
||
35 -0.00383957 -0.00087571 -0.11662432 -0.06884407 0.00000000
|
||
36 0.69242341 0.75750935 0.09793859 0.03846632 0.00000000
|
||
37 -0.00527711 -0.00178722 0.16646012 0.19173754 0.00000000
|
||
38 -0.00906411 0.00663004 -1.87865164 -1.88090462 0.00000000
|
||
39 -0.04298163 0.05126096 1.24168611 1.97560085 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.47452128
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.11531081
|
||
42 0.00223128 -0.00002638 0.08241974 -0.04655450 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.71039445
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.41563356
|
||
45 -0.01149635 0.00462470 -0.29226696 0.17648889 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.95068662
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.23102113
|
||
48 -0.00354808 0.00688872 0.15199423 -0.07556490 0.00000000
|
||
49 0.00058015 0.00050037 0.01862161 0.01553296 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00061126
|
||
52 0.00058015 0.00050037 0.01862161 0.01553296 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00014854
|
||
54 0.00042737 0.00041291 0.01422757 0.01595769 0.00000000
|
||
55 -0.00023001 0.00090389 0.19246899 0.19461970 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00670711
|
||
58 -0.00023001 0.00090389 0.19246899 0.19461970 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00162986
|
||
60 0.00204916 -0.00011230 0.21324751 0.19371290 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.69255871
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.07526376
|
||
63 0.00188843 -0.00040875 0.05589116 -0.03258915 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.30972167
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.30810763
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.16829489
|
||
68 0.00188843 -0.00040875 0.05589116 -0.03258915 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.07487154
|
||
70 0.00383959 -0.00087563 0.11662444 -0.06884389 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.08521698 0.00000000 0.00000000 -0.35461680
|
||
2 0.00000000 -0.04007291 0.00000000 0.00000000 -0.07174465
|
||
3 0.00000000 0.41422386 0.00000000 0.00000000 0.68657413
|
||
4 0.00000000 -0.23478781 0.00000000 0.00000000 -0.91660224
|
||
5 0.11531080 0.00000000 -0.50243625 0.16754027 0.00000000
|
||
6 -0.47452126 0.00000000 -0.16754027 -0.50243625 0.00000000
|
||
7 0.00000000 -0.43702147 0.00000000 0.00000000 -0.66125957
|
||
8 -0.41563354 0.00000000 1.81537178 -0.60534622 0.00000000
|
||
9 1.71039439 0.00000000 0.60534622 1.81537178 0.00000000
|
||
10 0.00000000 1.55628453 0.00000000 0.00000000 2.42452765
|
||
11 0.23102112 0.00000000 -1.08620272 0.36220058 0.00000000
|
||
12 -0.95068657 0.00000000 -0.36220058 -1.08620272 0.00000000
|
||
13 0.00000000 -0.88723281 0.00000000 0.00000000 -1.71516000
|
||
14 0.00000000 -0.00098420 0.00000000 0.00000000 -0.00699284
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00014854 0.00000000 -0.00178469 0.00059512 0.00000000
|
||
17 0.00000000 -0.00098420 0.00000000 0.00000000 -0.00699284
|
||
18 0.00061126 0.00000000 -0.00059512 -0.00178469 0.00000000
|
||
19 0.00000000 -0.01040545 0.00000000 0.00000000 -0.00306590
|
||
20 0.00000000 -0.05214097 0.00000000 0.00000000 -0.07457405
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00162986 0.00000000 0.01262909 -0.00421124 0.00000000
|
||
23 0.00000000 -0.05214097 0.00000000 0.00000000 -0.07457405
|
||
24 -0.00670711 0.00000000 0.00421124 0.01262909 0.00000000
|
||
25 0.00000000 0.00040073 0.00000000 0.00000000 -0.08634548
|
||
26 0.16829488 0.00000000 -0.72762473 0.24263067 0.00000000
|
||
27 -0.30972166 0.00000000 -0.10850773 -0.32540367 0.00000000
|
||
28 0.00000000 -0.28575100 0.00000000 0.00000000 -0.41994680
|
||
29 0.07526376 0.00000000 -0.32540367 0.10850773 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07487154 0.00000000 -0.32686303 0.10899437 0.00000000
|
||
32 -0.69255869 0.00000000 -0.24263067 -0.72762473 0.00000000
|
||
33 0.00000000 -0.28575100 0.00000000 0.00000000 -0.41994680
|
||
34 -0.30810761 0.00000000 -0.10899437 -0.32686303 0.00000000
|
||
35 0.00000000 -0.62524014 0.00000000 0.00000000 -0.96069885
|
||
36 0.00000000 0.08521688 0.00000000 0.00000000 0.35461668
|
||
37 0.00000000 -0.04007288 0.00000000 0.00000000 0.07174457
|
||
38 0.00000000 0.41422364 0.00000000 0.00000000 -0.68657369
|
||
39 0.00000000 -0.23478767 0.00000000 0.00000000 0.91660218
|
||
40 0.11531081 0.00000000 0.50243622 -0.16754026 0.00000000
|
||
41 -0.47452128 0.00000000 0.16754026 0.50243622 0.00000000
|
||
42 0.00000000 0.43702145 0.00000000 0.00000000 -0.66125957
|
||
43 -0.41563356 0.00000000 -1.81537168 0.60534618 0.00000000
|
||
44 1.71039445 0.00000000 -0.60534618 -1.81537168 0.00000000
|
||
45 0.00000000 -1.55628448 0.00000000 0.00000000 2.42452765
|
||
46 0.23102113 0.00000000 1.08620267 -0.36220056 0.00000000
|
||
47 -0.95068662 0.00000000 0.36220056 1.08620267 0.00000000
|
||
48 0.00000000 0.88723280 0.00000000 0.00000000 -1.71515999
|
||
49 0.00000000 -0.00098420 0.00000000 0.00000000 0.00699283
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00014854 0.00000000 -0.00178469 0.00059512 0.00000000
|
||
52 0.00000000 -0.00098420 0.00000000 0.00000000 0.00699283
|
||
53 -0.00061126 0.00000000 -0.00059512 -0.00178469 0.00000000
|
||
54 0.00000000 -0.01040545 0.00000000 0.00000000 0.00306590
|
||
55 0.00000000 -0.05214094 0.00000000 0.00000000 0.07457399
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00162986 0.00000000 0.01262909 -0.00421124 0.00000000
|
||
58 0.00000000 -0.05214094 0.00000000 0.00000000 0.07457399
|
||
59 0.00670711 0.00000000 0.00421124 0.01262909 0.00000000
|
||
60 0.00000000 0.00040076 0.00000000 0.00000000 0.08634542
|
||
61 0.16829489 0.00000000 0.72762468 -0.24263066 0.00000000
|
||
62 -0.30972167 0.00000000 0.10850773 0.32540365 0.00000000
|
||
63 0.00000000 0.28575100 0.00000000 0.00000000 -0.41994680
|
||
64 0.07526376 0.00000000 0.32540365 -0.10850773 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.07487154 0.00000000 0.32686301 -0.10899436 0.00000000
|
||
67 -0.69255871 0.00000000 0.24263066 0.72762468 0.00000000
|
||
68 0.00000000 0.28575100 0.00000000 0.00000000 -0.41994680
|
||
69 -0.30810763 0.00000000 0.10899436 0.32686301 0.00000000
|
||
70 0.00000000 0.62524012 0.00000000 0.00000000 -0.96069885
|
||
11 12 13 14 15
|
||
1 2.07846684 1.96332374 0.37926671 0.00000000 0.00000000
|
||
2 0.87754319 1.08826018 0.06478605 0.00000000 0.00000000
|
||
3 -4.64572214 -5.16236204 -0.86682781 0.00000000 0.00000000
|
||
4 0.36153341 0.64765878 0.08477416 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.48917069 -0.27094000
|
||
6 0.00000000 0.00000000 0.00000000 -0.27094000 1.48917069
|
||
7 0.08352068 -0.20785667 -1.42591300 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.65057517 1.02806672
|
||
9 0.00000000 0.00000000 0.00000000 1.02806672 -5.65057517
|
||
10 -0.32435416 0.79689493 5.29420129 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.00246257 -0.18238823
|
||
12 0.00000000 0.00000000 0.00000000 -0.18238823 1.00246257
|
||
13 0.17345918 -0.54716445 -0.98720136 0.00000000 0.00000000
|
||
14 0.04494704 0.04001636 0.04428174 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.01927693 0.00350725
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69 -1.64749221 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.46210675 -3.88065744 -0.07445748 -0.32463743
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.50836112 -0.54109302 0.06054282 -0.10624561 0.00000000
|
||
2 -0.00093095 -0.03620788 0.24293530 0.28231189 0.00000000
|
||
3 0.47081916 0.69164087 -2.13839278 -2.15685710 0.00000000
|
||
4 -0.44804106 -1.02645863 1.16380793 1.77652428 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.52584913
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.08180956
|
||
7 0.00770387 -0.01984076 -0.11258415 0.06793684 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.91298253
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.29761438
|
||
10 -0.03045224 0.07737563 0.40102897 -0.24975316 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 1.00025260
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.15561541
|
||
13 0.00465385 -0.03531706 -0.20186776 0.13644027 0.00000000
|
||
14 -0.00582575 -0.00705944 0.02022606 0.01613608 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00056071
|
||
17 -0.00582575 -0.00705944 0.02022606 0.01613608 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008723
|
||
19 -0.00487168 -0.00710453 0.01451541 0.01650428 0.00000000
|
||
20 -0.04423393 -0.07075711 0.22439275 0.22807489 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00619585
|
||
23 -0.04423393 -0.07075711 0.22439275 0.22807489 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00096393
|
||
25 -0.05002116 -0.06961975 0.25238892 0.22839271 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.76942843
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.05353356
|
||
28 0.00588219 -0.01404493 -0.07606090 0.04613086 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.34409885
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.34214281
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.11970468
|
||
33 0.00588219 -0.01404493 -0.07606090 0.04613086 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.05322925
|
||
35 0.01135165 -0.02991131 -0.15952306 0.09897556 0.00000000
|
||
36 -0.50836119 0.54109309 0.06054279 0.10624567 0.00000000
|
||
37 -0.00093094 0.03620787 0.24293538 -0.28231174 0.00000000
|
||
38 0.47081903 -0.69164069 -2.13839360 2.15685608 0.00000000
|
||
39 -0.44804089 1.02645846 1.16380877 -1.77652384 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.52584906
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.08180955
|
||
42 -0.00770386 -0.01984081 0.11258412 0.06793689 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.91298226
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.29761434
|
||
45 0.03045222 0.07737584 -0.40102885 -0.24975338 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.00025248
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.15561539
|
||
48 -0.00465381 -0.03531717 0.20186774 0.13644033 0.00000000
|
||
49 -0.00582575 0.00705944 0.02022607 -0.01613607 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00056071
|
||
52 -0.00582575 0.00705944 0.02022607 -0.01613607 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00008723
|
||
54 -0.00487168 0.00710453 0.01451541 -0.01650427 0.00000000
|
||
55 -0.04423392 0.07075710 0.22439283 -0.22807478 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00619587
|
||
58 -0.04423392 0.07075710 0.22439283 -0.22807478 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00096393
|
||
60 -0.05002115 0.06961972 0.25238900 -0.22839259 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.76942832
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05353355
|
||
63 -0.00588219 -0.01404497 0.07606088 0.04613090 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.34409881
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.34214276
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.11970466
|
||
68 -0.00588219 -0.01404497 0.07606088 0.04613090 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05322924
|
||
70 -0.01135165 -0.02991139 0.15952302 0.09897565 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.02499874 0.00000000 0.00000000 -0.28788886
|
||
2 0.00000000 -0.09688553 0.00000000 0.00000000 -0.00606562
|
||
3 0.00000000 0.73211716 0.00000000 0.00000000 0.35003728
|
||
4 0.00000000 -0.30455613 0.00000000 0.00000000 -0.80256536
|
||
5 -0.08180956 0.00000000 0.56477895 -0.12727328 0.00000000
|
||
6 0.52584913 0.00000000 0.12727328 0.56477895 0.00000000
|
||
7 0.00000000 -0.49080617 0.00000000 0.00000000 -0.71850962
|
||
8 0.29761438 0.00000000 -2.06026865 0.46428281 0.00000000
|
||
9 -1.91298253 0.00000000 -0.46428281 -2.06026865 0.00000000
|
||
10 0.00000000 1.77125511 0.00000000 0.00000000 2.65652926
|
||
11 -0.15561541 0.00000000 1.16034094 -0.26148355 0.00000000
|
||
12 1.00025260 0.00000000 0.26148355 1.16034094 0.00000000
|
||
13 0.00000000 -0.92875123 0.00000000 0.00000000 -1.79687025
|
||
14 0.00000000 -0.00311680 0.00000000 0.00000000 -0.00501705
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00008723 0.00000000 0.00184161 -0.00041501 0.00000000
|
||
17 0.00000000 -0.00311680 0.00000000 0.00000000 -0.00501705
|
||
18 -0.00056071 0.00000000 0.00041501 0.00184161 0.00000000
|
||
19 0.00000000 -0.01354794 0.00000000 0.00000000 -0.00047453
|
||
20 0.00000000 -0.09164112 0.00000000 0.00000000 -0.03334625
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00096393 0.00000000 -0.01214106 0.00273599 0.00000000
|
||
23 0.00000000 -0.09164112 0.00000000 0.00000000 -0.03334625
|
||
24 0.00619585 0.00000000 -0.00273599 -0.01214106 0.00000000
|
||
25 0.00000000 -0.03158334 0.00000000 0.00000000 -0.05263005
|
||
26 -0.11970468 0.00000000 0.82000235 -0.18478804 0.00000000
|
||
27 0.34409885 0.00000000 0.08263972 0.36671620 0.00000000
|
||
28 0.00000000 -0.32186920 0.00000000 0.00000000 -0.45692077
|
||
29 -0.05353356 0.00000000 0.36671620 -0.08263972 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.05322925 0.00000000 0.36842855 -0.08302560 0.00000000
|
||
32 0.76942843 0.00000000 0.18478804 0.82000235 0.00000000
|
||
33 0.00000000 -0.32186920 0.00000000 0.00000000 -0.45692077
|
||
34 0.34214281 0.00000000 0.08302560 0.36842855 0.00000000
|
||
35 0.00000000 -0.70505191 0.00000000 0.00000000 -1.04634384
|
||
36 0.00000000 0.02499885 0.00000000 0.00000000 0.28788880
|
||
37 0.00000000 -0.09688552 0.00000000 0.00000000 0.00606563
|
||
38 0.00000000 0.73211709 0.00000000 0.00000000 -0.35003737
|
||
39 0.00000000 -0.30455603 0.00000000 0.00000000 0.80256543
|
||
40 -0.08180955 0.00000000 -0.56477897 0.12727329 0.00000000
|
||
41 0.52584906 0.00000000 -0.12727329 -0.56477897 0.00000000
|
||
42 0.00000000 0.49080607 0.00000000 0.00000000 -0.71850964
|
||
43 0.29761434 0.00000000 2.06026873 -0.46428283 0.00000000
|
||
44 -1.91298226 0.00000000 0.46428283 2.06026873 0.00000000
|
||
45 0.00000000 -1.77125475 0.00000000 0.00000000 2.65652932
|
||
46 -0.15561539 0.00000000 -1.16034101 0.26148356 0.00000000
|
||
47 1.00025248 0.00000000 -0.26148356 -1.16034101 0.00000000
|
||
48 0.00000000 0.92875103 0.00000000 0.00000000 -1.79687031
|
||
49 0.00000000 -0.00311680 0.00000000 0.00000000 0.00501706
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00008723 0.00000000 0.00184161 -0.00041501 0.00000000
|
||
52 0.00000000 -0.00311680 0.00000000 0.00000000 0.00501706
|
||
53 0.00056071 0.00000000 0.00041501 0.00184161 0.00000000
|
||
54 0.00000000 -0.01354794 0.00000000 0.00000000 0.00047453
|
||
55 0.00000000 -0.09164111 0.00000000 0.00000000 0.03334625
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00096393 0.00000000 -0.01214104 0.00273599 0.00000000
|
||
58 0.00000000 -0.09164111 0.00000000 0.00000000 0.03334625
|
||
59 -0.00619587 0.00000000 -0.00273599 -0.01214104 0.00000000
|
||
60 0.00000000 -0.03158334 0.00000000 0.00000000 0.05263007
|
||
61 -0.11970466 0.00000000 -0.82000239 0.18478805 0.00000000
|
||
62 0.34409881 0.00000000 -0.08263973 -0.36671622 0.00000000
|
||
63 0.00000000 0.32186913 0.00000000 0.00000000 -0.45692078
|
||
64 -0.05353355 0.00000000 -0.36671622 0.08263973 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.05322924 0.00000000 -0.36842856 0.08302560 0.00000000
|
||
67 0.76942832 0.00000000 -0.18478805 -0.82000239 0.00000000
|
||
68 0.00000000 0.32186913 0.00000000 0.00000000 -0.45692078
|
||
69 0.34214276 0.00000000 -0.08302560 -0.36842856 0.00000000
|
||
70 0.00000000 0.70505177 0.00000000 0.00000000 -1.04634386
|
||
11 12 13 14 15
|
||
1 2.15235135 2.04357826 0.33908587 0.00000000 0.00000000
|
||
2 0.85895215 1.07883883 0.04858101 0.00000000 0.00000000
|
||
3 -4.59346838 -5.14617762 -0.79362325 0.00000000 0.00000000
|
||
4 0.27377219 0.58048192 0.08171634 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.51472844 -0.23234753
|
||
6 0.00000000 0.00000000 0.00000000 -0.23234753 1.51472844
|
||
7 0.04825921 -0.18712481 -1.42472840 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.71605515 0.87679829
|
||
9 0.00000000 0.00000000 0.00000000 0.87679829 -5.71605515
|
||
10 -0.19559251 0.72276166 5.27105303 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.98050244 -0.15040143
|
||
12 0.00000000 0.00000000 0.00000000 -0.15040143 0.98050244
|
||
13 0.12955684 -0.48780408 -0.95681940 0.00000000 0.00000000
|
||
14 0.04799261 0.04197079 0.04433143 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.02133376 0.00327243
|
||
17 0.04799261 0.04197079 0.04433143 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00327243 -0.02133376
|
||
19 0.03782222 0.04458796 -0.06075051 0.00000000 0.00000000
|
||
20 0.67746592 0.75843596 -0.06151083 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.14839333 -0.02276238
|
||
23 0.67746592 0.75843596 -0.06151083 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.02276238 0.14839333
|
||
25 0.72911799 0.75985487 0.66324237 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.24112318 -0.34377082
|
||
27 0.00000000 0.00000000 0.00000000 -0.15373898 1.00226075
|
||
28 0.02558328 -0.11190191 -0.95680980 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.00226075 -0.15373898
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.99982645 -0.15336558
|
||
32 0.00000000 0.00000000 0.00000000 -0.34377082 2.24112318
|
||
33 0.02558328 -0.11190191 -0.95680980 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.15336558 0.99982645
|
||
35 0.07624133 -0.27711438 -2.06843796 0.00000000 0.00000000
|
||
36 2.15235278 -2.04357676 0.33908575 0.00000000 0.00000000
|
||
37 0.85895291 -1.07883823 0.04858097 0.00000000 0.00000000
|
||
38 -4.59347199 5.14617441 -0.79362304 0.00000000 0.00000000
|
||
39 0.27377263 -0.58048175 0.08171629 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -1.51472918 -0.23234764
|
||
41 0.00000000 0.00000000 0.00000000 -0.23234764 1.51472918
|
||
42 -0.04825906 -0.18712490 1.42472850 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 5.71605799 0.87679872
|
||
44 0.00000000 0.00000000 0.00000000 0.87679872 -5.71605799
|
||
45 0.19559191 0.72276200 -5.27105341 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.98050302 -0.15040152
|
||
47 0.00000000 0.00000000 0.00000000 -0.15040152 0.98050302
|
||
48 -0.12955649 -0.48780421 0.95681953 0.00000000 0.00000000
|
||
49 0.04799264 -0.04197076 0.04433143 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.02133374 -0.00327243
|
||
52 0.04799264 -0.04197076 0.04433143 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00327243 0.02133374
|
||
54 0.03782225 -0.04458794 -0.06075051 0.00000000 0.00000000
|
||
55 0.67746644 -0.75843547 -0.06151086 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.14839322 0.02276236
|
||
58 0.67746644 -0.75843547 -0.06151086 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.02276236 -0.14839322
|
||
60 0.72911850 -0.75985435 0.66324236 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.24112427 -0.34377099
|
||
62 0.00000000 0.00000000 0.00000000 -0.15373906 1.00226124
|
||
63 -0.02558319 -0.11190196 0.95680986 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.00226124 -0.15373906
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.99982695 -0.15336566
|
||
67 0.00000000 0.00000000 0.00000000 -0.34377099 2.24112427
|
||
68 -0.02558319 -0.11190196 0.95680986 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.15336566 0.99982695
|
||
70 -0.07624111 -0.27711450 2.06843810 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.20848568
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01277336
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.34643198
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.52278267
|
||
5 1.60644841 0.10245470 0.42064420 0.23298907 0.00000000
|
||
6 0.10245470 -1.60644841 0.23298907 -0.42064420 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.65778250
|
||
8 -6.08169900 -0.38787343 -1.57170611 -0.87054651 0.00000000
|
||
9 -0.38787343 6.08169900 -0.87054651 1.57170611 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 6.37768171
|
||
11 1.20738219 0.07700339 0.33355307 0.18475048 0.00000000
|
||
12 0.07700339 -1.20738219 0.18475048 -0.33355307 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.71196155
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00570132
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01594212 0.00101674 0.09452818 0.05235787 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00570132
|
||
18 0.00101674 -0.01594212 0.05235787 -0.09452818 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00218428
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.04335396
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.12098431 -0.00771603 -0.63484816 -0.35163371 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.04335396
|
||
24 -0.00771603 0.12098431 -0.35163371 0.63484816 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.08526793
|
||
26 2.36226590 0.15065859 0.62969044 0.34877692 0.00000000
|
||
27 0.06737657 -1.05643743 0.15597778 -0.28160613 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.06836789
|
||
29 1.05643743 0.06737657 0.28160613 0.15597778 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.06276380 0.06778005 0.26539582 0.14699911 0.00000000
|
||
32 0.15065859 -2.36226590 0.34877692 -0.62969044 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -1.06836789
|
||
34 0.06778005 -1.06276380 0.14699911 -0.26539582 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -2.44771447
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.20848578
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01277339
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.34643206
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.52278265
|
||
40 -1.60644810 -0.10245468 0.42064274 0.23298826 0.00000000
|
||
41 -0.10245468 1.60644810 0.23298826 -0.42064274 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -1.65778225
|
||
43 6.08169785 0.38787336 -1.57170056 -0.87054344 0.00000000
|
||
44 0.38787336 -6.08169785 -0.87054344 1.57170056 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 6.37768082
|
||
46 -1.20738209 -0.07700339 0.33355199 0.18474988 0.00000000
|
||
47 -0.07700339 1.20738209 0.18474988 -0.33355199 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.71196142
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00570132
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01594224 0.00101675 -0.09452817 -0.05235786 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00570132
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52 -0.00151144 0.75073548 0.00000000 0.00000000 0.45742934
|
||
53 0.00000000 0.00000000 -0.17757559 -0.86341097 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.91895885
|
||
55 -0.00074191 0.36850869 0.00000000 0.00000000 -0.52263528
|
||
56 0.42551719 0.00085668 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.47039781 0.09674555 0.00000000
|
||
58 0.00074191 -0.36850869 0.00000000 0.00000000 -0.52263528
|
||
59 0.00000000 0.00000000 0.09674555 0.47039781 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.53695522
|
||
61 0.00000000 0.00000000 0.11746017 -0.02415774 0.00000000
|
||
62 0.00000000 0.00000000 -0.01080367 -0.05252979 0.00000000
|
||
63 0.00001359 -0.00674980 0.00000000 0.00000000 -0.18201798
|
||
64 0.00000000 0.00000000 0.05252979 -0.01080367 0.00000000
|
||
65 -0.00779400 -0.00001569 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.12420325 -0.02554457 0.00000000
|
||
67 0.00000000 0.00000000 -0.02415774 -0.11746017 0.00000000
|
||
68 -0.00001359 0.00674980 0.00000000 0.00000000 -0.18201798
|
||
69 0.00000000 0.00000000 -0.02554457 -0.12420325 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.78136249
|
||
61 62 63 64 65
|
||
1 10.04791804 0.00000000 -0.00000000 9.16621730 0.00000000
|
||
2 -2.29806461 0.00000000 0.00000000 -1.90550748 0.00000000
|
||
3 -6.57696967 0.00000000 0.00000000 -6.26542749 0.00000000
|
||
4 -2.70012805 0.00000000 0.00000000 -2.28215925 0.00000000
|
||
5 0.00000000 0.91658589 0.10437582 0.00000000 1.02513589
|
||
6 0.00000000 0.10437582 -0.91658589 0.00000000 0.09559649
|
||
7 -0.27762779 0.00000000 0.00000000 0.49131592 0.00000000
|
||
8 0.00000000 -6.21585788 -0.70782813 0.00000000 -6.60116331
|
||
9 0.00000000 -0.70782813 6.21585788 0.00000000 -0.61557503
|
||
10 1.94100953 0.00000000 0.00000000 -2.99003321 0.00000000
|
||
11 0.00000000 0.43917593 0.05001097 0.00000000 0.52741344
|
||
12 0.00000000 0.05001097 -0.43917593 0.00000000 0.04918263
|
||
13 -0.13487669 0.00000000 0.00000000 0.22523236 0.00000000
|
||
14 -0.42102069 0.00000000 0.00000000 -0.42194194 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00650685 -0.00074096 0.00000000 -0.00817679
|
||
17 -0.42102069 0.00000000 0.00000000 -0.42194194 0.00000000
|
||
18 0.00000000 -0.00074096 0.00650685 0.00000000 -0.00076251
|
||
19 -0.32172301 0.00000000 0.00000000 -0.37335273 0.00000000
|
||
20 0.67211186 0.00000000 0.00000000 0.64884897 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00068489 -0.00007799 0.00000000 0.01476306
|
||
23 0.67211186 0.00000000 0.00000000 0.64884897 0.00000000
|
||
24 0.00000000 -0.00007799 0.00068489 0.00000000 0.00137669
|
||
25 0.60605318 0.00000000 0.00000000 0.57844393 0.00000000
|
||
26 0.00000000 3.49625318 0.39813432 0.00000000 3.67678083
|
||
27 0.00000000 0.17805108 -1.56357196 0.00000000 0.15333569
|
||
28 -0.45567742 0.00000000 0.00000000 0.74425549 0.00000000
|
||
29 0.00000000 1.56357196 0.17805108 0.00000000 1.64430638
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.57326690 0.17915509 0.00000000 1.63946775
|
||
32 0.00000000 0.39813432 -3.49625318 0.00000000 0.34286903
|
||
33 -0.45567742 0.00000000 0.00000000 0.74425549 0.00000000
|
||
34 0.00000000 0.17915509 -1.57326690 0.00000000 0.15288448
|
||
35 -1.12138470 0.00000000 0.00000000 1.62894279 0.00000000
|
||
36 10.04793271 0.00000000 0.00000000 -9.16620475 0.00000000
|
||
37 -2.29806767 0.00000000 0.00000000 1.90550463 0.00000000
|
||
38 -6.57697964 0.00000000 0.00000000 6.26541934 0.00000000
|
||
39 -2.70013175 0.00000000 0.00000000 2.28215586 0.00000000
|
||
40 0.00000000 0.91658771 0.10437603 0.00000000 -1.02513430
|
||
41 0.00000000 0.10437603 -0.91658771 0.00000000 -0.09559634
|
||
42 0.27762742 0.00000000 0.00000000 0.49131695 0.00000000
|
||
43 0.00000000 -6.21586953 -0.70782946 0.00000000 6.60115244
|
||
44 0.00000000 -0.70782946 6.21586953 0.00000000 0.61557401
|
||
45 -1.94100706 0.00000000 0.00000000 -2.99004013 0.00000000
|
||
46 0.00000000 0.43917686 0.05001108 0.00000000 -0.52741267
|
||
47 0.00000000 0.05001108 -0.43917686 0.00000000 -0.04918255
|
||
48 0.13487651 0.00000000 0.00000000 0.22523286 0.00000000
|
||
49 -0.42102134 0.00000000 0.00000000 0.42194139 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00650686 0.00074097 0.00000000 -0.00817677
|
||
52 -0.42102134 0.00000000 0.00000000 0.42194139 0.00000000
|
||
53 0.00000000 0.00074097 -0.00650686 0.00000000 -0.00076250
|
||
54 -0.32172370 0.00000000 0.00000000 0.37335237 0.00000000
|
||
55 0.67211287 0.00000000 0.00000000 -0.64884813 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00068487 0.00007799 0.00000000 0.01476305
|
||
58 0.67211287 0.00000000 0.00000000 -0.64884813 0.00000000
|
||
59 0.00000000 0.00007799 -0.00068487 0.00000000 0.00137669
|
||
60 0.60605417 0.00000000 0.00000000 -0.57844322 0.00000000
|
||
61 0.00000000 3.49625967 0.39813506 0.00000000 -3.67677471
|
||
62 0.00000000 0.17805141 -1.56357486 0.00000000 -0.15333544
|
||
63 0.45567681 0.00000000 0.00000000 0.74425716 0.00000000
|
||
64 0.00000000 1.56357486 0.17805141 0.00000000 -1.64430364
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.57326979 0.17915542 0.00000000 -1.63946499
|
||
67 0.00000000 0.39813506 -3.49625967 0.00000000 -0.34286846
|
||
68 0.45567681 0.00000000 0.00000000 0.74425716 0.00000000
|
||
69 0.00000000 0.17915542 -1.57326979 0.00000000 -0.15288422
|
||
70 1.12138332 0.00000000 0.00000000 1.62894674 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -3.63595496 -3.86295929 53.78255815 55.45883549
|
||
2 0.00000000 0.87044413 0.79352199 -26.11107962 -26.73442142
|
||
3 0.00000000 2.45154752 2.44767125 -31.59987660 -32.99929973
|
||
4 0.00000000 0.95891448 1.16163199 -15.20561537 -15.43257419
|
||
5 0.09559649 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -1.02513589 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.89911924 1.31301791 0.06752297 -0.21148374
|
||
8 -0.61557503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 6.60116331 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.01300959 -7.23703534 -0.21800722 0.76064181
|
||
11 0.04918263 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.52741344 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.45169884 0.63723682 0.05136643 -0.15888296
|
||
14 0.00000000 0.10208574 0.13653069 3.48764415 3.56853217
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00076251 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.10208574 0.13653069 3.48764415 3.56853217
|
||
18 0.00817679 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.16343583 0.37912448 3.52483959 3.53728027
|
||
20 0.00000000 -0.22455616 -0.16818421 3.25430323 3.40067115
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00137669 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.22455616 -0.16818421 3.25430323 3.40067115
|
||
24 -0.01476306 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.29456337 -0.38958196 3.20956929 3.42037883
|
||
26 0.34286903 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.64430638 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.48003351 1.82080361 0.08100481 -0.19706606
|
||
29 0.15333569 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.15288448 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -3.67678083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.48003351 1.82080361 0.08100481 -0.19706606
|
||
34 -1.63946775 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.40845917 3.81936383 0.07427565 -0.32481840
|
||
36 0.00000000 -3.63594757 3.86295778 53.78256279 -55.45883100
|
||
37 0.00000000 0.87044257 -0.79352168 -26.11108185 26.73441924
|
||
38 0.00000000 2.45154256 -2.44767030 -31.59987936 32.99929709
|
||
39 0.00000000 0.95891257 -1.16163158 -15.20561666 15.43257292
|
||
40 -0.09559634 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 1.02513430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.89911938 1.31301755 -0.06752296 -0.21148375
|
||
43 0.61557401 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -6.60115244 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.01301011 -7.23703283 0.21800717 0.76064182
|
||
46 -0.04918255 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.52741267 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.45169890 0.63723664 -0.05136642 -0.15888296
|
||
49 0.00000000 0.10208543 -0.13653061 3.48764445 -3.56853188
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00076250 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.10208543 -0.13653061 3.48764445 -3.56853188
|
||
53 0.00817677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.16343543 -0.37912444 3.52483989 -3.53727997
|
||
55 0.00000000 -0.22455568 0.16818412 3.25430351 -3.40067087
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00137669 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.22455568 0.16818412 3.25430351 -3.40067087
|
||
59 -0.01476305 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.29456283 0.38958190 3.20956958 -3.42037856
|
||
61 -0.34286846 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.64430364 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.48003365 1.82080299 -0.08100479 -0.19706607
|
||
64 -0.15333544 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.15288422 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 3.67677471 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.48003365 1.82080299 -0.08100479 -0.19706607
|
||
69 1.63946499 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.40845940 3.81936240 -0.07427563 -0.32481840
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.55813939
|
||
2 -0.44514047
|
||
3 0.23855835
|
||
4 0.25936500
|
||
5 0.41389985
|
||
6 0.41389985
|
||
7 0.45758189
|
||
8 0.56090115
|
||
9 0.56090115
|
||
10 0.81457774
|
||
11 1.11426845
|
||
12 1.17668032
|
||
13 1.62515717
|
||
14 1.80688353
|
||
15 1.80688353
|
||
16 1.85371982
|
||
17 1.85371982
|
||
18 1.91189684
|
||
19 1.91189684
|
||
20 1.99488294
|
||
21 2.03729795
|
||
22 2.03729795
|
||
23 2.09735867
|
||
24 2.09735867
|
||
25 2.14525296
|
||
26 2.32660629
|
||
27 2.32660629
|
||
28 2.91069174
|
||
29 3.03889864
|
||
30 3.10172704
|
||
31 4.32925989
|
||
32 4.39315229
|
||
33 4.39315229
|
||
34 4.49441030
|
||
35 4.49441030
|
||
36 4.76170336
|
||
37 5.99854666
|
||
38 5.99854666
|
||
39 6.02447783
|
||
40 6.04430122
|
||
41 6.04430122
|
||
42 6.05549033
|
||
43 6.05549033
|
||
44 6.05678882
|
||
45 6.05678882
|
||
46 6.06610958
|
||
47 6.06610958
|
||
48 6.13136436
|
||
49 6.13136436
|
||
50 6.34248007
|
||
51 8.02852133
|
||
52 8.02852133
|
||
53 8.10378696
|
||
54 8.10378696
|
||
55 8.13058219
|
||
56 8.14460090
|
||
57 8.14460090
|
||
58 8.30795171
|
||
59 8.30795171
|
||
60 8.84273988
|
||
61 9.60685199
|
||
62 9.67466329
|
||
63 9.68136257
|
||
64 9.68136257
|
||
65 9.73816631
|
||
66 9.73816631
|
||
67 9.78287012
|
||
68 9.94910078
|
||
69 22.30616505
|
||
70 23.08418790
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01479090
|
||
2 0.10585367
|
||
3 0.32982799
|
||
4 0.37900961
|
||
5 0.48255195
|
||
6 0.48255195
|
||
7 0.55453166
|
||
8 0.62839172
|
||
9 0.62839172
|
||
10 0.87655440
|
||
11 1.22190962
|
||
12 1.26169317
|
||
13 1.67903859
|
||
14 1.87848485
|
||
15 1.87848485
|
||
16 1.92320167
|
||
17 1.92320167
|
||
18 1.95890742
|
||
19 1.95890742
|
||
20 2.06943867
|
||
21 2.08298043
|
||
22 2.08298043
|
||
23 2.14276405
|
||
24 2.14276405
|
||
25 2.20323557
|
||
26 2.37112819
|
||
27 2.37112819
|
||
28 2.95113937
|
||
29 3.11533169
|
||
30 3.17984417
|
||
31 4.38245522
|
||
32 4.44312903
|
||
33 4.44312903
|
||
34 4.54320375
|
||
35 4.54320375
|
||
36 4.80654621
|
||
37 6.03175747
|
||
38 6.03175747
|
||
39 6.05771377
|
||
40 6.07691466
|
||
41 6.07691466
|
||
42 6.08790437
|
||
43 6.08790437
|
||
44 6.08918565
|
||
45 6.08918565
|
||
46 6.09845044
|
||
47 6.09845044
|
||
48 6.16352821
|
||
49 6.16352821
|
||
50 6.37628242
|
||
51 8.07461605
|
||
52 8.07461605
|
||
53 8.14928486
|
||
54 8.14928486
|
||
55 8.17609527
|
||
56 8.18978062
|
||
57 8.18978062
|
||
58 8.35201112
|
||
59 8.35201112
|
||
60 8.88364595
|
||
61 9.66917314
|
||
62 9.72591443
|
||
63 9.72591443
|
||
64 9.73493821
|
||
65 9.78208728
|
||
66 9.78208728
|
||
67 9.82857793
|
||
68 9.99357628
|
||
69 22.31869997
|
||
70 23.09703208
|
||
|
||
Total CPU time for UHF = 1.436 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.169 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.699247 | 19.027477 |
|
||
| 2 | 0.724711 | 19.720384 |
|
||
| 3 | 0.825663 | 22.467448 |
|
||
| 4 | 0.838345 | 22.812529 |
|
||
| 5 | 0.881210 | 23.978941 |
|
||
| 6 | 0.881210 | 23.978941 |
|
||
| 7 | 0.945231 | 25.721044 |
|
||
| 8 | 0.988392 | 26.895516 |
|
||
| 9 | 0.988392 | 26.895516 |
|
||
| 10 | 1.058330 | 28.798616 |
|
||
| 11 | 1.067902 | 29.059087 |
|
||
| 12 | 1.067902 | 29.059087 |
|
||
| 13 | 1.148772 | 31.259678 |
|
||
| 14 | 1.148772 | 31.259678 |
|
||
| 15 | 1.298149 | 35.324444 |
|
||
| 16 | 1.397413 | 38.025547 |
|
||
| 17 | 1.599641 | 43.528462 |
|
||
| 18 | 1.640609 | 44.643250 |
|
||
| 19 | 1.731079 | 47.105059 |
|
||
| 20 | 1.774683 | 48.291597 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -15.187747 0.402481| 0.153775 -0.908393| 0.959373 0.979168| -15.040219 -0.486988|
|
||
| 2| -12.112889 2.880425| -0.002344 -0.751532| 0.964884 0.982384| -12.115151 2.142132|
|
||
| 3| 6.491503 8.975077| -0.154899 -0.853851| 0.994339 0.974016| 6.337481 8.143412|
|
||
| 4| 7.057681 10.313377| -0.137513 -1.143742| 0.994715 0.964650| 6.920895 9.210065|
|
||
| 5| 11.262789 13.130907| -0.340681 -0.629997| 0.988839 0.978018| 10.925910 12.514759|
|
||
| 6| 11.262789 13.130907| -0.340681 -0.629997| 0.988839 0.978018| 10.925910 12.514759|
|
||
| 7| 12.451437 15.089575| -0.446486 -0.834860| 0.985840 0.970434| 12.011274 14.279399|
|
||
| 8| 15.262898 17.099410| -0.359945 -0.677785| 0.988301 0.970673| 14.907164 16.441502|
|
||
| 9| 15.262898 17.099410| -0.359945 -0.677785| 0.988301 0.970673| 14.907164 16.441502|
|
||
| 10| 22.165789 23.852260| -0.502919 -0.699293| 0.977822 0.763916| 21.674024 23.318059|
|
||
| 11| 30.320789 33.249854| -0.572916 1.359735| 0.515573 0.069567| 30.025409 33.344447|
|
||
| 12| 32.019102 34.332420| -1.218475 -1.062225| 0.318998 0.326715| 31.630411 33.985376|
|
||
| 13| 44.222779 45.688967| -0.606627 -0.309987| 0.681995 0.602700| 43.809063 45.502138|
|
||
| 14| 49.167805 51.116176| -0.774940 -0.939372| 0.939010 0.921136| 48.440129 50.250887|
|
||
| 15| 49.167805 51.116176| -0.774940 -0.939372| 0.939010 0.921136| 48.440129 50.250887|
|
||
| 16| 50.442286 52.332983| -1.587388 -1.912196| 0.250746 0.227782| 50.044254 51.897420|
|
||
| 17| 50.442286 52.332983| -1.587388 -1.912196| 0.250746 0.227782| 50.044254 51.897420|
|
||
| 18| 52.025363 53.304586| -0.800415 -0.731069| 0.690615 0.776735| 51.472585 52.736739|
|
||
| 19| 52.025363 53.304586| -0.800415 -0.731069| 0.690615 0.776735| 51.472585 52.736739|
|
||
| 20| 54.283530 56.312294| -1.534607 -1.827427| 0.645634 0.650771| 53.292736 55.123057|
|
||
| 21| 55.437701 56.680784| -0.529984 -0.626664| 0.948520 0.943054| 54.935001 56.089807|
|
||
| 22| 55.437701 56.680784| -0.529984 -0.626664| 0.948520 0.943054| 54.935001 56.089807|
|
||
| 23| 57.072036 58.307580| -0.602263 -0.707220| 0.948938 0.943104| 56.500527 57.640598|
|
||
| 24| 57.072036 58.307580| -0.602263 -0.707220| 0.948938 0.943104| 56.500527 57.640598|
|
||
| 25| 58.375307 59.953093| -0.921349 -1.920050| 0.488722 0.161956| 57.925023 59.642129|
|
||
| 26| 63.310182 64.521684| -0.806142 -1.038979| 0.848384 0.451166| 62.626264 64.052932|
|
||
| 27| 63.310182 64.521684| -0.806142 -1.038979| 0.848384 0.451166| 62.626264 64.052932|
|
||
| 28| 79.203956 80.304593| -3.320063 -1.931198| 0.166526 0.349101| 78.651079 79.630411|
|
||
| 29| 82.692644 84.772493| 1.342961 1.132109| 0.401004 0.451903| 83.231177 85.284097|
|
||
| 30| 84.402292 86.527967| 0.888940 -0.045406| 0.299594 0.350321| 84.668613 86.512060|
|
||
| 31| 117.805162 119.252681| -1.733768 -1.013867| 0.151011 0.361272| 117.543345 118.886399|
|
||
| 32| 119.543763 120.903699| -0.578079 -0.643465| 0.831376 0.731604| 119.063161 120.432937|
|
||
| 33| 119.543763 120.903699| -0.578079 -0.643465| 0.831376 0.731604| 119.063161 120.432937|
|
||
| 34| 122.299134 123.626871| -0.701439 -0.838862| 0.807594 0.786106| 121.732655 122.967437|
|
||
| 35| 122.299134 123.626871| -0.701439 -0.838862| 0.807594 0.786106| 121.732655 122.967437|
|
||
| 36| 129.572548 130.792784| -0.930021 -1.369416| 0.706094 0.343574| 128.915867 130.322289|
|
||
| 37| 163.228769 164.132481| -0.642872 -0.672750| 0.947916 0.948880| 162.619380 163.494122|
|
||
| 38| 163.228769 164.132481| -0.642872 -0.672750| 0.947916 0.948880| 162.619380 163.494122|
|
||
| 39| 163.934392 164.838788| -0.449541 -0.541724| 0.918034 0.705289| 163.521698 164.456716|
|
||
| 40| 164.473814 165.361271| -0.774745 -0.813547| 0.958584 0.956334| 163.731156 164.583248|
|
||
| 41| 164.473814 165.361271| -0.774745 -0.813547| 0.958584 0.956334| 163.731156 164.583248|
|
||
| 42| 164.778285 165.660316| -0.790357 -0.830664| 0.959601 0.957330| 164.019857 164.865096|
|
||
| 43| 164.778285 165.660316| -0.790357 -0.830664| 0.959601 0.957330| 164.019857 164.865096|
|
||
| 44| 164.813619 165.695181| -0.791057 -0.831371| 0.959489 0.957213| 164.054608 164.899382|
|
||
| 45| 164.813619 165.695181| -0.791057 -0.831371| 0.959489 0.957213| 164.054608 164.899382|
|
||
| 46| 165.067249 165.947289| -0.799976 -0.839270| 0.957009 0.954663| 164.301664 165.146069|
|
||
| 47| 165.067249 165.947289| -0.799976 -0.839270| 0.957009 0.954663| 164.301664 165.146069|
|
||
| 48| 166.842922 167.718145| -0.840670 -0.877406| 0.939942 0.942756| 166.052741 166.890966|
|
||
| 49| 166.842922 167.718145| -0.840670 -0.877406| 0.939942 0.942756| 166.052741 166.890966|
|
||
| 50| 172.587673 173.507482| -1.093175 -1.109321| 0.874389 0.883171| 171.631814 172.527763|
|
||
| 51| 218.467193 219.721494| -1.826999 -1.888214| 0.766697 0.829384| 217.066438 218.155439|
|
||
| 52| 218.467193 219.721494| -1.826999 -1.888214| 0.766697 0.829384| 217.066438 218.155439|
|
||
| 53| 220.515275 221.753336| -2.208507 -2.324719| 0.838948 0.808661| 218.662453 219.873426|
|
||
| 54| 220.515275 221.753336| -2.208507 -2.324719| 0.838948 0.808661| 218.662453 219.873426|
|
||
| 55| 221.244411 222.482884| -0.446602 -1.254304| 0.221378 0.351009| 221.145543 222.042613|
|
||
| 56| 221.625879 222.855282| -2.070639 -2.252050| 0.590549 0.684098| 220.403065 221.314659|
|
||
| 57| 221.625879 222.855282| -2.070639 -2.252050| 0.590549 0.684098| 220.403065 221.314659|
|
||
| 58| 226.070881 227.269799| -3.642036 -4.384082| 0.282558 0.134113| 225.041796 226.681838|
|
||
| 59| 226.070881 227.269799| -3.642036 -4.384082| 0.282558 0.134113| 225.041796 226.681838|
|
||
| 60| 240.623208 241.736319| 2.351003 3.918303| 0.064839 0.038049| 240.775646 241.885408|
|
||
| 61| 261.415758 263.111603| -2.450867 -2.632435| 0.680095 0.591493| 259.748936 261.554537|
|
||
| 62| 263.260997 264.655612| -2.372393 -1.760392| 0.417574 0.852010| 262.270347 263.155741|
|
||
| 63| 263.443294 264.655612| -1.682720 -1.760392| 0.856146 0.852010| 262.002641 263.155741|
|
||
| 64| 263.443294 264.901161| -1.682720 -2.612393| 0.856146 0.649537| 262.002641 263.204315|
|
||
| 65| 264.989003 266.184153| -1.733231 -1.847215| 0.824147 0.821424| 263.560565 264.666806|
|
||
| 66| 264.989003 266.184153| -1.733231 -1.847215| 0.824147 0.821424| 263.560565 264.666806|
|
||
| 67| 266.205455 267.449228| -2.024201 -1.976486| 0.480829 0.812811| 265.232161 265.842718|
|
||
| 68| 270.728822 271.939062| -1.867363 -1.768173| 0.435662 0.379498| 269.915282 271.268043|
|
||
| 69| 606.981668 607.322760| -0.827755 -0.830550| 0.973646 0.973446| 606.175728 606.514265|
|
||
| 70| 628.152748 628.502256| -2.256545 -2.231801| 0.469531 0.444209| 627.093230 627.510870|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.486988 eV
|
||
UG0W0 HOMO-LUMO gap : -0.486988 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.018693 au
|
||
RPA@UG0W0 correlation energy: -0.029097 au
|
||
GM@UG0W0 total energy : -1.045214 au
|
||
GM@UG0W0 correlation energy: -0.055618 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.006913 | -0.188121 |
|
||
| 2 | 0.025015 | 0.680696 |
|
||
| 3 | 0.290722 | 7.910956 |
|
||
| 4 | 0.329417 | 8.963884 |
|
||
| 5 | 0.430473 | 11.713768 |
|
||
| 6 | 0.444612 | 12.098506 |
|
||
| 7 | 0.545450 | 14.842459 |
|
||
| 8 | 0.545450 | 14.842459 |
|
||
| 9 | 0.600736 | 16.346846 |
|
||
| 10 | 0.600736 | 16.346846 |
|
||
| 11 | 0.606475 | 16.503022 |
|
||
| 12 | 0.615009 | 16.735258 |
|
||
| 13 | 0.640366 | 17.425254 |
|
||
| 14 | 0.712380 | 19.384836 |
|
||
| 15 | 0.797471 | 21.700292 |
|
||
| 16 | 0.797471 | 21.700292 |
|
||
| 17 | 0.861247 | 23.435731 |
|
||
| 18 | 0.861247 | 23.435731 |
|
||
| 19 | 0.999131 | 27.187750 |
|
||
| 20 | 1.094862 | 29.792712 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -0.188121 eV f = 0.0000 <S**2> = 0.0089
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.376792
|
||
1A -> 4B = -0.234498
|
||
2A -> 1B = 0.849669
|
||
2A -> 3B = 0.266520
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.680696 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.670790
|
||
1A -> 3B = -0.240551
|
||
2A -> 2B = 0.610521
|
||
2A -> 4B = 0.329540
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.910956 eV f = 0.0000 <S**2> = 0.1589
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.667621
|
||
1A -> 3B = 0.115530
|
||
1A -> 7B = 0.133568
|
||
2A -> 2B = 0.716508
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.963884 eV f = 0.0000 <S**2> = 0.1996
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.780176
|
||
1A -> 4B = -0.287272
|
||
2A -> 1B = -0.494518
|
||
2A -> 3B = 0.159980
|
||
2A -> 7B = -0.184463
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.713768 eV f = 0.0000 <S**2> = 0.9493
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.377623
|
||
1A -> 4B = -0.293629
|
||
2A -> 1B = -0.180986
|
||
2A -> 3B = 0.843760
|
||
2A -> 7B = 0.112496
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.098506 eV f = 0.0000 <S**2> = 0.9775
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.296154
|
||
1A -> 3B = 0.484437
|
||
2A -> 2B = 0.292732
|
||
2A -> 4B = -0.755881
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.842459 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.308325
|
||
2A -> 5B = -0.929300
|
||
2A -> 6B = 0.176115
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.842459 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.308325
|
||
2A -> 5B = -0.176115
|
||
2A -> 6B = -0.929300
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.346846 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.458240
|
||
1A -> 6B = -0.640494
|
||
2A -> 8B = -0.321838
|
||
2A -> 9B = 0.520588
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.346846 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.640494
|
||
1A -> 6B = -0.458240
|
||
2A -> 8B = 0.520588
|
||
2A -> 9B = 0.321838
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.503022 eV f = 0.0000 <S**2> = 0.9423
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.125318
|
||
1A -> 3B = -0.807046
|
||
1A -> 7B = -0.196361
|
||
2A -> 2B = 0.119666
|
||
2A -> 4B = -0.525684
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.735258 eV f = 0.0000 <S**2> = 0.9977
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.313617
|
||
1A -> 4B = 0.442302
|
||
1A -> 10B = -0.119346
|
||
2A -> 3B = 0.182635
|
||
2A -> 7B = 0.806138
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.425254 eV f = 0.0000 <S**2> = 0.8594
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.745692
|
||
1A -> 10B = -0.154944
|
||
2A -> 3B = -0.386233
|
||
2A -> 7B = 0.510068
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.384836 eV f = 0.0000 <S**2> = 0.9383
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.179096
|
||
1A -> 7B = -0.917377
|
||
2A -> 2B = 0.115665
|
||
2A -> 4B = 0.125184
|
||
2A -> 10B = 0.300555
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.700292 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.517944
|
||
1A -> 6B = 0.330232
|
||
2A -> 8B = 0.691481
|
||
2A -> 9B = 0.378015
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.700292 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.330232
|
||
1A -> 6B = 0.517944
|
||
2A -> 8B = -0.378015
|
||
2A -> 9B = 0.691481
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.435731 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.942215
|
||
2A -> 5B = 0.318152
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.435731 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.942215
|
||
2A -> 6B = 0.318152
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.187750 eV f = 0.0000 <S**2> = 0.9992
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.295947
|
||
1A -> 11B = -0.112466
|
||
2A -> 10B = -0.940807
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 29.792712 eV f = 0.0000 <S**2> = 0.9990
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.108179
|
||
1A -> 10B = -0.956658
|
||
2A -> 7B = -0.174439
|
||
2A -> 11B = -0.184605
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9895957861
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.473 seconds
|
||
|
||
Total CPU time for QuAcK = 18.254 seconds
|
||
|