2686 lines
195 KiB
Plaintext
2686 lines
195 KiB
Plaintext
206 significant shell pairs computed in 0.000109 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.866081 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 7.0864729705
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------------------
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Nuclear repulsion energy = 0.1411139228
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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
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Exponents Contraction
|
||
0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
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Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
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
|
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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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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 0.769 seconds
|
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|
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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 | -0.9933991335 | -0.6218961525 | 1.000000 |
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||
| 2 | -0.9991590301 | -0.6247534292 | 0.010895 |
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||
| 3 | -0.9997418461 | -0.6251122552 | 0.004431 |
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||
| 4 | -0.9998195251 | -0.6252136955 | 0.001773 |
|
||
| 5 | -0.9998309322 | -0.6252518423 | 0.000703 |
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||
| 6 | -0.9998326569 | -0.6252669726 | 0.000278 |
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||
| 7 | -0.9998329200 | -0.6252730098 | 0.000110 |
|
||
| 8 | -0.9998329603 | -0.6252754147 | 0.000043 |
|
||
| 9 | -0.9998329665 | -0.6252763706 | 0.000017 |
|
||
| 10 | -0.9998329674 | -0.6252767499 | 0.000007 |
|
||
| 11 | -0.9998329676 | -0.6252769002 | 0.000003 |
|
||
| 12 | -0.9998329676 | -0.6252769597 | 0.000001 |
|
||
| 13 | -0.9998329676 | -0.6252769832 | 0.000000 |
|
||
| 14 | -0.9998329676 | -0.6252769926 | 0.000000 |
|
||
| 15 | -0.9998329676 | -0.6252769963 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.2819648554 au
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||
One-electron a energy: -1.2819648554 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.0005119782 au
|
||
Kinetic a energy: 1.0005119782 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2824768336 au
|
||
Potential a energy: -2.2824768336 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1410179650 au
|
||
Two-electron aa energy: 0.1410179650 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7662949613 au
|
||
Hartree aa energy: 0.7662949613 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6252769963 au
|
||
Exchange a energy: -0.6252769963 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1409468904 au
|
||
Nuclear repulsion: 0.1411139228 au
|
||
UHF energy: -0.9998329676 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.499146 eV
|
||
UHF LUMO a energy: 5.970501 eV
|
||
UHF HOMOa-LUMOa gap: 19.469647 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.895197 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 0.70957699 0.72030669 0.00257513 0.09168378 -0.03444108
|
||
2 -0.00349084 -0.00349044 0.14802576 0.18760649 0.01359329
|
||
3 -0.00644208 -0.00444420 -1.65270397 -1.96641736 -0.22583365
|
||
4 -0.00281935 -0.00097960 1.27178420 1.53431533 0.24711436
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00005460 -0.00008545 0.06025814 -0.08160616 -0.54715510
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00002491 0.00013288 -0.21712835 0.29402777 1.97678899
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00046051 -0.00054892 0.11412967 -0.16045285 -1.06797200
|
||
14 0.00051441 0.00050541 0.01575458 0.01752992 0.00167330
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00051441 0.00050541 0.01575458 0.01752992 0.00167330
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00053264 0.00048772 0.01511248 0.01828011 0.00237916
|
||
20 0.00079253 0.00056346 0.17392133 0.20986197 0.02024794
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00079253 0.00056346 0.17392133 0.20986197 0.02024794
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00078897 0.00056205 0.17742825 0.20561931 0.01751821
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00002486 -0.00004432 0.03931186 -0.05311713 -0.35723533
|
||
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 0.00002486 -0.00004432 0.03931186 -0.05311713 -0.35723533
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00005474 -0.00009811 0.08802580 -0.11890612 -0.79898139
|
||
36 0.70957787 -0.72030561 0.00257497 -0.09168367 -0.03444100
|
||
37 -0.00349086 0.00349044 0.14802577 -0.18760648 0.01359320
|
||
38 -0.00644214 0.00444431 -1.65270405 1.96641732 -0.22583274
|
||
39 -0.00281915 0.00097935 1.27178425 -1.53431533 0.24711355
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00005462 -0.00008541 -0.06025812 -0.08160628 0.54715561
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00002501 0.00013274 0.21712831 0.29402820 -1.97679083
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00046060 -0.00054881 -0.11412965 -0.16045309 1.06797317
|
||
49 0.00051441 -0.00050541 0.01575458 -0.01752992 0.00167330
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00051441 -0.00050541 0.01575458 -0.01752992 0.00167330
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00053265 -0.00048772 0.01511248 -0.01828011 0.00237915
|
||
55 0.00079253 -0.00056347 0.17392134 -0.20986196 0.02024785
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00079253 -0.00056347 0.17392134 -0.20986196 0.02024785
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00078897 -0.00056206 0.17742825 -0.20561930 0.01751813
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00002488 -0.00004429 -0.03931185 -0.05311721 0.35723566
|
||
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 -0.00002488 -0.00004429 -0.03931185 -0.05311721 0.35723566
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00005478 -0.00009805 -0.08802579 -0.11890629 0.79898212
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08642382
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02074424
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.27184346
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.38877411
|
||
5 -0.52025234 0.02745894 0.51285771 -0.00320183 0.00000000
|
||
6 -0.02745894 -0.52025234 0.00320183 0.51285771 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.46052842
|
||
8 1.87817294 -0.09913003 -1.85112312 0.01155679 0.00000000
|
||
9 0.09913003 1.87817294 -0.01155679 -1.85112312 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.65986950
|
||
11 -1.05931759 0.05591082 1.05699499 -0.00659895 0.00000000
|
||
12 -0.05591082 -1.05931759 0.00659895 1.05699499 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.02478142
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00068868
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00007662 -0.00000404 0.00007221 -0.00000045 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00068868
|
||
18 0.00000404 0.00007662 0.00000045 0.00007221 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00218893
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.01978331
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00032113 0.00001695 -0.00029891 0.00000187 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.01978331
|
||
24 -0.00001695 -0.00032113 -0.00000187 -0.00029891 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01303696
|
||
26 -0.75743301 0.03997734 0.74602716 -0.00465754 0.00000000
|
||
27 -0.01787841 -0.33873434 0.00208292 0.33363349 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.29808641
|
||
29 -0.33873434 0.01787841 0.33363349 -0.00208292 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.33875218 0.01787935 0.33361655 -0.00208281 0.00000000
|
||
32 -0.03997734 -0.75743301 0.00465754 0.74602716 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.29808641
|
||
34 -0.01787935 -0.33875218 0.00208281 0.33361655 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.66621260
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.08642392
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02074427
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.27184381
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.38877442
|
||
40 -0.52026024 0.02745935 -0.51284962 0.00320178 0.00000000
|
||
41 -0.02745935 -0.52026024 -0.00320178 -0.51284962 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.46052773
|
||
43 1.87820143 -0.09913153 1.85109391 -0.01155661 0.00000000
|
||
44 0.09913153 1.87820143 0.01155661 1.85109391 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.65986701
|
||
46 -1.05933390 0.05591168 -1.05697856 0.00659885 0.00000000
|
||
47 -0.05591168 -1.05933390 -0.00659885 -1.05697856 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.02478012
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068868
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00007661 0.00000404 0.00007221 -0.00000045 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068868
|
||
53 -0.00000404 -0.00007661 0.00000045 0.00007221 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00218893
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.01978335
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00032113 -0.00001695 -0.00029892 0.00000187 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.01978335
|
||
59 0.00001695 0.00032113 -0.00000187 -0.00029892 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01303698
|
||
61 -0.75744450 0.03997795 -0.74601539 0.00465747 0.00000000
|
||
62 -0.01787868 -0.33873948 -0.00208288 -0.33362822 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.29808596
|
||
64 -0.33873948 0.01787868 -0.33362822 0.00208288 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.33875732 0.01787962 -0.33361128 0.00208278 0.00000000
|
||
67 -0.03997795 -0.75744450 -0.00465747 -0.74601539 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.29808596
|
||
69 -0.01787962 -0.33875732 -0.00208278 -0.33361128 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.66621160
|
||
11 12 13 14 15
|
||
1 2.05482020 2.04644606 -0.07554531 0.00000000 0.00000000
|
||
2 0.94715370 0.91496576 -0.06055553 0.00000000 0.00000000
|
||
3 -4.89883964 -4.72343276 0.27375326 0.00000000 0.00000000
|
||
4 0.62687063 0.42720791 -0.09654724 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.58877888 -0.13356043
|
||
6 0.00000000 0.00000000 0.00000000 -0.13356043 1.58877888
|
||
7 -0.01115690 -0.01176370 1.59835692 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.03149064 0.50703626
|
||
9 0.00000000 0.00000000 0.00000000 0.50703626 -6.03149064
|
||
10 0.04711946 0.03921198 -6.05634943 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.14810397 -0.09651517
|
||
12 0.00000000 0.00000000 0.00000000 -0.09651517 1.14810397
|
||
13 0.07527027 -0.06305100 1.12824044 0.00000000 0.00000000
|
||
14 0.04160119 0.04371530 -0.00035018 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00043458 0.00003653
|
||
17 0.04160119 0.04371530 -0.00035018 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00003653 -0.00043458
|
||
19 0.04542785 0.04097083 -0.00377188 0.00000000 0.00000000
|
||
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43 0.00129607 -0.00083602 0.00000000 0.00000000 0.00000000
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50 0.00000000 -0.00000000 0.96013715 0.02533533 -0.75730622
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52 -0.00000000 -0.00000000 0.02194104 -0.83150314 -0.03554437
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53 0.47103216 0.73022851 0.00000000 -0.00000000 -0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.00000000 0.00000000 0.01069007 -0.40512352 -0.01731788
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56 0.00000000 0.00000000 -0.46779636 -0.01234384 0.36897361
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57 -0.35577802 0.22949377 -0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.01069007 0.40512352 0.01731788
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59 -0.22949377 -0.35577802 -0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 -0.00040501 0.00026125 0.00000000 0.00000000 0.00000000
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62 -0.00011683 -0.00018113 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.00000008 0.00000316 0.00000014
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64 -0.00018113 0.00011683 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000365 0.00000010 -0.00000293
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66 -0.00017683 0.00011407 0.00000000 0.00000000 0.00000000
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67 -0.00026125 -0.00040501 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000008 -0.00000316 -0.00000014
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69 -0.00011407 -0.00017683 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 -0.14475853 0.18699021
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2 0.00000000 0.00000000 0.00000000 0.06631367 -0.08699387
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3 0.00000000 0.00000000 0.00000000 0.04002172 -0.04603110
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4 0.00000000 0.00000000 0.00000000 0.05947095 -0.08246700
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5 0.00000000 0.00000103 0.00077179 0.00000000 0.00000000
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6 0.00000000 0.00077179 -0.00000103 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00390676 -0.01421753
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8 0.00000000 -0.00000221 -0.00166411 0.00000000 0.00000000
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9 0.00000000 -0.00166411 0.00000221 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 -0.00666531 0.03324315
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11 0.00000000 0.00000057 0.00042690 0.00000000 0.00000000
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12 0.00000000 0.00042690 -0.00000057 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00158859 -0.00899453
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14 -0.83057371 0.00000000 0.00000000 -0.43472649 -0.43010265
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15 -0.05197759 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.83057371 -0.00000000 -0.00000000 -0.43472649 -0.43010265
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18 -0.00000000 -0.86896845 0.00115498 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.86320027 0.86820606
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20 0.40467084 -0.00000000 -0.00000000 0.21240086 0.20856434
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21 0.02532444 0.00000000 -0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00056273 0.42338004 0.00000000 0.00000000
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23 -0.40467084 0.00000000 0.00000000 0.21240086 0.20856434
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24 0.00000000 0.42338004 -0.00056273 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 -0.42028978 -0.42464101
|
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26 0.00000000 0.00000071 0.00053686 0.00000000 0.00000000
|
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27 0.00000000 0.00024009 -0.00000032 0.00000000 0.00000000
|
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28 0.00000320 0.00000000 0.00000000 0.00082406 -0.00494549
|
||
29 0.00000000 0.00000032 0.00024009 0.00000000 0.00000000
|
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30 0.00000020 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000033 0.00024630 0.00000000 0.00000000
|
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32 0.00000000 0.00053686 -0.00000071 0.00000000 0.00000000
|
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33 -0.00000320 0.00000000 0.00000000 0.00082406 -0.00494549
|
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34 0.00000000 0.00024630 -0.00000033 0.00000000 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00164647 -0.01139851
|
||
36 0.00000000 0.00000000 0.00000000 -0.14471014 -0.18702771
|
||
37 0.00000000 0.00000000 0.00000000 0.06629115 0.08701104
|
||
38 0.00000000 0.00000000 0.00000000 0.04000983 0.04604148
|
||
39 0.00000000 0.00000000 0.00000000 0.05944960 0.08248240
|
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40 0.00000000 -0.00000103 -0.00077792 0.00000000 0.00000000
|
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41 0.00000000 -0.00077792 0.00000103 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 -0.00390311 -0.01421852
|
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43 0.00000000 0.00000223 0.00167698 0.00000000 0.00000000
|
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44 0.00000000 0.00167698 -0.00000223 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00665678 0.03324478
|
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46 0.00000000 -0.00000057 -0.00043038 0.00000000 0.00000000
|
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47 0.00000000 -0.00043038 0.00000057 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 -0.00158627 -0.00899493
|
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49 0.65584645 -0.00000000 -0.00000000 -0.43483784 0.42999008
|
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50 0.04104310 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.00000000 -0.00114537 -0.86174002 0.00000000 0.00000000
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52 -0.65584645 0.00000000 0.00000000 -0.43483784 0.42999008
|
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53 -0.00000000 -0.86174002 0.00114537 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.86342503 -0.86798254
|
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55 -0.31954053 0.00000000 0.00000000 0.21245485 -0.20850935
|
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56 -0.01999696 -0.00000000 -0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00055805 0.41985824 0.00000000 0.00000000
|
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58 0.31954053 0.00000000 0.00000000 0.21245485 -0.20850935
|
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59 0.00000000 0.41985824 -0.00055805 0.00000000 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 -0.42039972 0.42453218
|
||
61 0.00000000 -0.00000072 -0.00054087 0.00000000 0.00000000
|
||
62 0.00000000 -0.00024188 0.00000032 0.00000000 0.00000000
|
||
63 0.00000254 0.00000000 0.00000000 -0.00082279 -0.00494569
|
||
64 0.00000000 -0.00000032 -0.00024188 0.00000000 0.00000000
|
||
65 0.00000016 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00000033 -0.00024804 0.00000000 0.00000000
|
||
67 0.00000000 -0.00054087 0.00000072 0.00000000 0.00000000
|
||
68 -0.00000254 0.00000000 0.00000000 -0.00082279 -0.00494569
|
||
69 0.00000000 -0.00024804 0.00000033 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00164357 -0.01139888
|
||
61 62 63 64 65
|
||
1 -10.41284226 10.32565046 1.72908146 0.00000000 0.00000000
|
||
2 2.36483822 -2.33008202 -0.36786964 0.00000000 0.00000000
|
||
3 6.86394584 -6.84080080 -1.19576142 0.00000000 0.00000000
|
||
4 2.77908976 -2.71069424 -0.43329451 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.95626986 0.15480835
|
||
6 0.00000000 0.00000000 0.00000000 0.15480835 -0.95626986
|
||
7 -0.12742996 -0.15046563 -0.92749576 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.32792313 -1.02441306
|
||
9 0.00000000 0.00000000 0.00000000 -1.02441306 6.32792313
|
||
10 0.94696440 1.11248060 6.22596334 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.46722883 0.07563861
|
||
12 0.00000000 0.00000000 0.00000000 0.07563861 -0.46722883
|
||
13 -0.04981377 -0.05946847 -0.45246868 0.00000000 0.00000000
|
||
14 0.41467497 -0.40636734 -0.07166919 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00029188 0.00004725
|
||
17 0.41467497 -0.40636734 -0.07166919 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00004725 -0.00029188
|
||
19 0.40260698 -0.41979242 -0.07261588 0.00000000 0.00000000
|
||
20 -0.68362319 0.67274342 0.12198827 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00023302 -0.00003772
|
||
23 -0.68362319 0.67274342 0.12198827 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00003772 0.00023302
|
||
25 -0.67271579 0.68492057 0.12239999 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.54922799 0.57457643
|
||
27 0.00000000 0.00000000 0.00000000 0.25695839 -1.58726301
|
||
28 -0.24496944 -0.28741879 -1.56630514 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.58726301 0.25695839
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.58722832 0.25695278
|
||
32 0.00000000 0.00000000 0.00000000 0.57457643 -3.54922799
|
||
33 -0.24496944 -0.28741879 -1.56630514 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.25695278 -1.58722832
|
||
35 -0.54583557 -0.64052062 -3.50238740 0.00000000 0.00000000
|
||
36 -10.41418314 -10.32430279 1.72905649 0.00000000 0.00000000
|
||
37 2.36514073 2.32977590 -0.36786422 0.00000000 0.00000000
|
||
38 6.86483432 6.83991257 -1.19574444 0.00000000 0.00000000
|
||
39 2.77944171 2.71033450 -0.43328817 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.95631613 0.15481584
|
||
41 0.00000000 0.00000000 0.00000000 0.15481584 -0.95631613
|
||
42 0.12741138 -0.15048377 0.92749930 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.32822801 -1.02446241
|
||
44 0.00000000 0.00000000 0.00000000 -1.02446241 6.32822801
|
||
45 -0.94682613 1.11261419 -6.22598556 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.46725147 0.07564228
|
||
47 0.00000000 0.00000000 0.00000000 0.07564228 -0.46725147
|
||
48 0.04980653 -0.05947571 0.45247047 0.00000000 0.00000000
|
||
49 0.41472775 0.40631368 -0.07166818 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00029186 -0.00004725
|
||
52 0.41472775 0.40631368 -0.07166818 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00004725 0.00029186
|
||
54 0.40266151 0.41974033 -0.07261480 0.00000000 0.00000000
|
||
55 -0.68371057 -0.67265497 0.12198657 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00023301 0.00003772
|
||
58 -0.68371057 -0.67265497 0.12198657 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00003772 -0.00023301
|
||
60 -0.67280477 -0.68483353 0.12239824 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.54939883 0.57460409
|
||
62 0.00000000 0.00000000 0.00000000 0.25697076 -1.58733941
|
||
63 0.24493365 -0.28745327 1.56631064 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.58733941 0.25697076
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.58730472 0.25696514
|
||
67 0.00000000 0.00000000 0.00000000 0.57460409 -3.54939883
|
||
68 0.24493365 -0.28745327 1.56631064 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.25696514 -1.58730472
|
||
70 0.54575584 -0.64059747 3.50239972 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 1.93573739 54.11611144 54.25013414
|
||
2 0.00000000 0.00000000 -0.37267759 -26.23829584 -26.27763585
|
||
3 0.00000000 0.00000000 -1.40019508 -31.86957058 -32.04368731
|
||
4 0.00000000 0.00000000 -0.44881176 -15.26096320 -15.18382180
|
||
5 0.97516091 -0.05934424 0.00000000 0.00000000 0.00000000
|
||
6 0.05934424 0.97516091 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.02685895 -0.05312544 0.09565972
|
||
8 -6.42695679 0.39111786 0.00000000 0.00000000 0.00000000
|
||
9 -0.39111786 -6.42695679 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.55337497 0.19618590 -0.35565145
|
||
11 0.47722116 -0.02904170 0.00000000 0.00000000 0.00000000
|
||
12 0.02904170 0.47722116 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.51339716 -0.05424570 0.08433691
|
||
14 0.00000000 0.00000000 -0.08719651 3.50507405 3.51712177
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00029490 0.00001795 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.08719651 3.50507405 3.51712177
|
||
18 -0.00001795 -0.00029490 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.09725593 3.51302088 3.50704457
|
||
20 0.00000000 0.00000000 0.14367211 3.27370948 3.28078823
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00023567 -0.00001434 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.14367211 3.27370948 3.28078823
|
||
24 0.00001434 0.00023567 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.15234546 3.25963534 3.29835500
|
||
26 3.60156043 -0.21917599 0.00000000 0.00000000 0.00000000
|
||
27 0.09801848 1.61066679 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.62953227 -0.03689195 0.06909071
|
||
29 1.61066679 -0.09801848 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.61070137 -0.09802059 0.00000000 0.00000000 0.00000000
|
||
32 0.21917599 3.60156043 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.62953227 -0.03689195 0.06909071
|
||
34 0.09802059 1.61070137 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.64517158 -0.08483949 0.15739126
|
||
36 0.00000000 0.00000000 -1.93573420 54.11621857 -54.25002729
|
||
37 0.00000000 0.00000000 0.37267679 -26.23834773 26.27758404
|
||
38 0.00000000 0.00000000 1.40019320 -31.86963386 32.04362439
|
||
39 0.00000000 0.00000000 0.44881080 -15.26099318 15.18379166
|
||
40 -0.97511457 0.05934142 0.00000000 0.00000000 0.00000000
|
||
41 -0.05934142 -0.97511457 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.02685546 0.05312526 0.09565982
|
||
43 6.42665005 -0.39109919 0.00000000 0.00000000 0.00000000
|
||
44 0.39109919 6.42665005 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.55335135 -0.19618521 -0.35565183
|
||
46 -0.47719852 0.02904032 0.00000000 0.00000000 0.00000000
|
||
47 -0.02904032 -0.47719852 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.51339547 0.05424553 0.08433702
|
||
49 0.00000000 0.00000000 0.08719638 3.50508099 -3.51711485
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00029492 0.00001795 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.08719638 3.50508099 -3.51711485
|
||
53 -0.00001795 -0.00029492 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.09725582 3.51302781 -3.50703763
|
||
55 0.00000000 0.00000000 -0.14367194 3.27371596 -3.28078176
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00023569 -0.00001434 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.14367194 3.27371596 -3.28078176
|
||
59 0.00001434 0.00023569 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.15234530 3.25964186 -3.29834857
|
||
61 -3.60138838 0.21916552 0.00000000 0.00000000 0.00000000
|
||
62 -0.09801380 -1.61058984 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.62952631 0.03689182 0.06909078
|
||
64 -1.61058984 0.09801380 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.61062443 0.09801590 0.00000000 0.00000000 0.00000000
|
||
67 -0.21916552 -3.60138838 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.62952631 0.03689182 0.06909078
|
||
69 -0.09801590 -1.61062443 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.64515827 0.08483919 0.15739142
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49374401 -0.53517840 0.08161450 -0.02397822 0.02621154
|
||
2 0.01446908 -0.01400199 -0.23561416 -0.27394945 -0.03753807
|
||
3 -0.54821485 0.54949562 1.93840837 2.26500048 0.35631554
|
||
4 0.59616849 -0.63935285 -1.14173539 -1.42576852 -0.28131605
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00974306 0.01348618 -0.08042454 0.09778591 0.59134119
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
4 2.71367816 -2.68827585 0.73854835 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.93754785 -0.18659395
|
||
6 0.00000000 0.00000000 0.00000000 -0.18659395 0.93754785
|
||
7 -0.22615753 -0.19310155 0.89553552 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.24960032 1.24381664
|
||
9 0.00000000 0.00000000 0.00000000 1.24381664 -6.24960032
|
||
10 1.62124467 1.39373847 -6.04661743 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.46083372 -0.09171669
|
||
12 0.00000000 0.00000000 0.00000000 -0.09171669 0.46083372
|
||
13 -0.09894178 -0.08163118 0.44093916 0.00000000 0.00000000
|
||
14 0.40509623 -0.40319378 0.11743004 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00028693 -0.00005711
|
||
17 0.40509623 -0.40319378 0.11743004 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00005711 0.00028693
|
||
19 0.39321793 -0.41589577 0.11706396 0.00000000 0.00000000
|
||
20 -0.65915237 0.65900999 -0.19497373 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00022817 0.00004541
|
||
23 -0.65915237 0.65900999 -0.19497373 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00004541 -0.00022817
|
||
25 -0.64843807 0.67059082 -0.19419210 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.50743696 -0.69806199
|
||
27 0.00000000 0.00000000 0.00000000 -0.31218281 1.56857350
|
||
28 -0.41476081 -0.35747480 1.52137359 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.56857350 -0.31218281
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.56853994 -0.31217614
|
||
32 0.00000000 0.00000000 0.00000000 -0.69806199 3.50743696
|
||
33 -0.41476081 -0.35747480 1.52137359 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.31217614 1.56853994
|
||
35 -0.92554266 -0.79726700 3.40213085 0.00000000 0.00000000
|
||
36 -10.14843902 -10.21797444 -2.86868016 0.00000000 0.00000000
|
||
37 2.30285989 2.30394407 0.62562179 0.00000000 0.00000000
|
||
38 6.66960003 6.74999690 1.94225742 0.00000000 0.00000000
|
||
39 2.71407847 2.68787629 0.73853303 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.93760064 -0.18660446
|
||
41 0.00000000 0.00000000 0.00000000 -0.18660446 0.93760064
|
||
42 0.22613065 -0.19313952 -0.89553856 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 6.24995064 1.24388636
|
||
44 0.00000000 0.00000000 0.00000000 1.24388636 -6.24995064
|
||
45 -1.62104918 1.39400877 6.04663601 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.46085970 -0.09172186
|
||
47 0.00000000 0.00000000 0.00000000 -0.09172186 0.46085970
|
||
48 0.09893056 -0.08164803 -0.44094076 0.00000000 0.00000000
|
||
49 0.40515630 0.40313418 0.11742768 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00028691 0.00005710
|
||
52 0.40515630 0.40313418 0.11742768 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00005710 -0.00028691
|
||
54 0.39327992 0.41583792 0.11706149 0.00000000 0.00000000
|
||
55 -0.65925057 -0.65891303 -0.19496985 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00022815 -0.00004541
|
||
58 -0.65925057 -0.65891303 -0.19496985 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00004541 0.00022815
|
||
60 -0.64853802 -0.67049544 -0.19418812 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.50763339 -0.69810109
|
||
62 0.00000000 0.00000000 0.00000000 -0.31220030 1.56866134
|
||
63 0.41471058 -0.35754382 -1.52137816 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.56866134 -0.31220030
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.56862779 -0.31219362
|
||
67 0.00000000 0.00000000 0.00000000 -0.69810109 3.50763339
|
||
68 0.41471058 -0.35754382 -1.52137816 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.31219362 1.56862779
|
||
70 0.92543066 -0.79742106 -3.40214108 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.00000000 -2.38870567 54.11787827 54.25192814
|
||
2 0.00000000 0.00000000 0.47408761 -26.23849502 -26.27784469
|
||
3 0.00000000 0.00000000 1.69589227 -31.86989726 -32.04402914
|
||
4 0.00000000 0.00000000 0.56891457 -15.26159080 -15.18446759
|
||
5 0.96149541 -0.07125197 0.00000000 0.00000000 0.00000000
|
||
6 0.07125197 0.96149541 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.00623019 -0.05312106 0.09564579
|
||
8 -6.38307454 0.47302007 0.00000000 0.00000000 0.00000000
|
||
9 -0.47302007 -6.38307453 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.45885149 0.19617530 -0.35561916
|
||
11 0.47333140 -0.03507640 0.00000000 0.00000000 0.00000000
|
||
12 0.03507640 0.47333140 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.50651918 -0.05424057 0.08432364
|
||
14 0.00000000 0.00000000 0.10539523 3.50497805 3.51702828
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00029064 0.00002154 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.10539523 3.50497805 3.51702828
|
||
18 -0.00002154 -0.00029064 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11590811 3.51292947 3.50694659
|
||
20 0.00000000 0.00000000 -0.17159580 3.27346816 3.28055040
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00023161 -0.00001716 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.17159580 3.27346816 3.28055040
|
||
24 0.00001716 0.00023161 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.18068083 3.25939232 3.29811631
|
||
26 3.57915402 -0.26523452 0.00000000 0.00000000 0.00000000
|
||
27 0.11861648 1.60064634 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.60654107 -0.03689035 0.06908608
|
||
29 1.60064634 -0.11861648 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.60067996 -0.11861897 0.00000000 0.00000000 0.00000000
|
||
32 0.26523452 3.57915402 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.60654107 -0.03689035 0.06908608
|
||
34 0.11861897 1.60067996 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.59383312 -0.08483677 0.15738092
|
||
36 0.00000000 0.00000000 2.38869878 54.11798939 -54.25181731
|
||
37 0.00000000 0.00000000 -0.47408597 -26.23854884 26.27779095
|
||
38 0.00000000 0.00000000 -1.69588798 -31.86996290 32.04396388
|
||
39 0.00000000 0.00000000 -0.56891261 -15.26162190 15.18443633
|
||
40 -0.96144226 0.07124803 0.00000000 0.00000000 0.00000000
|
||
41 -0.07124803 -0.96144226 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.00622632 0.05312087 0.09564589
|
||
43 6.38272013 -0.47299381 0.00000000 0.00000000 0.00000000
|
||
44 0.47299381 6.38272013 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.45882507 -0.19617458 -0.35561955
|
||
46 -0.47330527 0.03507446 0.00000000 0.00000000 0.00000000
|
||
47 -0.03507446 -0.47330527 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.50651729 0.05424040 0.08432375
|
||
49 0.00000000 0.00000000 -0.10539496 3.50498526 -3.51702110
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00029066 0.00002154 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.10539496 3.50498526 -3.51702110
|
||
53 -0.00002154 -0.00029066 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11590786 3.51293665 -3.50693940
|
||
55 0.00000000 0.00000000 0.17159539 3.27347488 -3.28054369
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00023163 -0.00001716 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.17159539 3.27347488 -3.28054369
|
||
59 0.00001716 0.00023163 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.18068044 3.25939908 -3.29810963
|
||
61 -3.57895511 0.26521978 0.00000000 0.00000000 0.00000000
|
||
62 -0.11860989 -1.60055738 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.60653441 0.03689022 0.06908616
|
||
64 -1.60055738 0.11860989 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.60059101 0.11861238 0.00000000 0.00000000 0.00000000
|
||
67 -0.26521978 -3.57895511 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.60653441 0.03689022 0.06908616
|
||
69 -0.11861238 -1.60059101 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.59381822 0.08483645 0.15738109
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50384445
|
||
2 -0.49608447
|
||
3 0.21941186
|
||
4 0.26441613
|
||
5 0.45857102
|
||
6 0.47571324
|
||
7 0.47571324
|
||
8 0.48102726
|
||
9 0.48102726
|
||
10 0.52364346
|
||
11 1.12508810
|
||
12 1.12964864
|
||
13 1.78758630
|
||
14 1.82122879
|
||
15 1.82122879
|
||
16 1.82996410
|
||
17 1.82996410
|
||
18 1.88907666
|
||
19 2.06816382
|
||
20 2.06816382
|
||
21 2.06820597
|
||
22 2.06820597
|
||
23 2.06820791
|
||
24 2.06820791
|
||
25 2.06823687
|
||
26 2.06823687
|
||
27 2.06946744
|
||
28 2.07228785
|
||
29 3.05595591
|
||
30 3.06098864
|
||
31 4.39195159
|
||
32 4.42641439
|
||
33 4.42641439
|
||
34 4.43536934
|
||
35 4.43536934
|
||
36 4.49599880
|
||
37 6.05511425
|
||
38 6.05511425
|
||
39 6.05511512
|
||
40 6.05511512
|
||
41 6.05511822
|
||
42 6.05511822
|
||
43 6.05511840
|
||
44 6.05511840
|
||
45 6.05512315
|
||
46 6.05512315
|
||
47 6.05512331
|
||
48 6.05512331
|
||
49 6.05516511
|
||
50 6.05520727
|
||
51 8.12098219
|
||
52 8.12098219
|
||
53 8.12099899
|
||
54 8.12099899
|
||
55 8.12099990
|
||
56 8.12099990
|
||
57 8.12100736
|
||
58 8.12100736
|
||
59 8.12167828
|
||
60 8.12249058
|
||
61 9.63782977
|
||
62 9.63960997
|
||
63 9.68202398
|
||
64 9.69812741
|
||
65 9.69812741
|
||
66 9.70253327
|
||
67 9.70253327
|
||
68 9.73560280
|
||
69 22.38331039
|
||
70 22.47465875
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03289787
|
||
2 0.06147329
|
||
3 0.34233233
|
||
4 0.36431733
|
||
5 0.52475673
|
||
6 0.54193285
|
||
7 0.54193285
|
||
8 0.54749541
|
||
9 0.54749541
|
||
10 0.59310376
|
||
11 1.22013209
|
||
12 1.22449367
|
||
13 1.85754881
|
||
14 1.89026297
|
||
15 1.89026297
|
||
16 1.89876786
|
||
17 1.89876786
|
||
18 1.95617276
|
||
19 2.11298105
|
||
20 2.11298105
|
||
21 2.11301096
|
||
22 2.11301096
|
||
23 2.11301249
|
||
24 2.11301249
|
||
25 2.11302753
|
||
26 2.11302753
|
||
27 2.11434010
|
||
28 2.11716279
|
||
29 3.13161969
|
||
30 3.13666231
|
||
31 4.44082894
|
||
32 4.47470975
|
||
33 4.47470975
|
||
34 4.48351176
|
||
35 4.48351176
|
||
36 4.54317663
|
||
37 6.08683350
|
||
38 6.08683350
|
||
39 6.08683367
|
||
40 6.08683367
|
||
41 6.08683736
|
||
42 6.08683736
|
||
43 6.08683753
|
||
44 6.08683753
|
||
45 6.08684295
|
||
46 6.08684295
|
||
47 6.08684312
|
||
48 6.08684312
|
||
49 6.08688467
|
||
50 6.08692414
|
||
51 8.16515113
|
||
52 8.16515113
|
||
53 8.16516654
|
||
54 8.16516654
|
||
55 8.16516729
|
||
56 8.16516729
|
||
57 8.16517330
|
||
58 8.16517330
|
||
59 8.16584787
|
||
60 8.16664343
|
||
61 9.69896512
|
||
62 9.70071386
|
||
63 9.72613345
|
||
64 9.74122068
|
||
65 9.74122068
|
||
66 9.74557714
|
||
67 9.74557714
|
||
68 9.77912521
|
||
69 22.39532135
|
||
70 22.48669409
|
||
|
||
Total CPU time for UHF = 1.346 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.961 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 | 0.732959 | 19.944830 |
|
||
| 2 | 0.738344 | 20.091362 |
|
||
| 3 | 0.792002 | 21.551461 |
|
||
| 4 | 0.797013 | 21.687827 |
|
||
| 5 | 0.974620 | 26.520759 |
|
||
| 6 | 0.977664 | 26.603580 |
|
||
| 7 | 0.977664 | 26.603580 |
|
||
| 8 | 0.978329 | 26.621692 |
|
||
| 9 | 0.978329 | 26.621692 |
|
||
| 10 | 0.982855 | 26.744844 |
|
||
| 11 | 1.040290 | 28.307724 |
|
||
| 12 | 1.040290 | 28.307724 |
|
||
| 13 | 1.044272 | 28.416077 |
|
||
| 14 | 1.044272 | 28.416077 |
|
||
| 15 | 1.067627 | 29.051603 |
|
||
| 16 | 1.068084 | 29.064039 |
|
||
| 17 | 1.627440 | 44.284897 |
|
||
| 18 | 1.627759 | 44.293577 |
|
||
| 19 | 1.704127 | 46.371658 |
|
||
| 20 | 1.704470 | 46.381003 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.710306 0.895197| 0.015322 -0.687951| 0.964730 0.984202| -13.695524 0.218114|
|
||
| 2| -13.499146 1.672773| 0.008423 -0.817520| 0.964427 0.981032| -13.491022 0.870760|
|
||
| 3| 5.970501 9.315337| -0.149981 -1.051961| 0.994178 0.968102| 5.821393 8.296932|
|
||
| 4| 7.195129 9.913579| -0.136550 -0.905317| 0.994901 0.971632| 7.059275 9.033945|
|
||
| 5| 12.478353 14.279358| -0.270018 -0.563087| 0.991144 0.978282| 12.210727 13.728500|
|
||
| 6| 12.944817 14.746744| -0.281109 -0.562647| 0.990900 0.978946| 12.666266 14.195943|
|
||
| 7| 12.944817 14.746744| -0.281109 -0.562647| 0.990900 0.978946| 12.666266 14.195943|
|
||
| 8| 13.089418 14.898109| -0.285589 -0.569647| 0.990751 0.978602| 12.806471 14.340651|
|
||
| 9| 13.089418 14.898109| -0.285589 -0.569647| 0.990751 0.978602| 12.806471 14.340651|
|
||
| 10| 14.249064 16.139175| -0.324000 -0.656974| 0.989393 0.971804| 13.928501 15.500725|
|
||
| 11| 30.615206 33.201485| -0.544243 -0.442655| 0.816144 0.614955| 30.171026 32.929272|
|
||
| 12| 30.739305 33.320170| -0.565288 -0.487467| 0.833519 0.646181| 30.268127 33.005178|
|
||
| 13| 48.642701 50.546478| -0.782424 -0.943933| 0.944439 0.928772| 47.903750 49.669779|
|
||
| 14| 49.558160 51.436675| -0.837791 -1.028533| 0.949013 0.933201| 48.763085 50.476847|
|
||
| 15| 49.558160 51.436675| -0.837791 -1.028533| 0.949013 0.933201| 48.763085 50.476847|
|
||
| 16| 49.795859 51.668105| -0.850821 -1.046016| 0.947817 0.932071| 48.989436 50.693144|
|
||
| 17| 49.795859 51.668105| -0.850821 -1.046016| 0.947817 0.932071| 48.989436 50.693144|
|
||
| 18| 51.404394 53.230172| -0.969670 -1.325753| 0.797937 0.632504| 50.630658 52.391628|
|
||
| 19| 56.277604 57.497143| -0.569323 -0.660139| 0.941382 0.945108| 55.741654 56.873241|
|
||
| 20| 56.277604 57.497143| -0.569323 -0.660139| 0.941382 0.945108| 55.741654 56.873241|
|
||
| 21| 56.278751 57.497957| -0.556102 -0.656055| 0.955813 0.951051| 55.747222 56.874015|
|
||
| 22| 56.278751 57.497957| -0.556102 -0.656055| 0.955813 0.951051| 55.747222 56.874015|
|
||
| 23| 56.278804 57.497998| -0.555689 -0.655610| 0.955787 0.951021| 55.747684 56.874500|
|
||
| 24| 56.278804 57.497998| -0.555689 -0.655610| 0.955787 0.951021| 55.747684 56.874500|
|
||
| 25| 56.279592 57.498408| -0.563104 -0.655137| 0.942742 0.945336| 55.748730 56.879083|
|
||
| 26| 56.279592 57.498408| -0.563104 -0.655137| 0.942742 0.945336| 55.748730 56.879083|
|
||
| 27| 56.313077 57.534125| -0.584031 -0.661884| 0.910025 0.939378| 55.781594 56.912365|
|
||
| 28| 56.389825 57.610934| -0.574712 -0.660002| 0.920761 0.940267| 55.860653 56.990356|
|
||
| 29| 83.156796 85.215712| 0.474925 0.314440| 0.708861 0.710356| 83.493452 85.439077|
|
||
| 30| 83.293744 85.352929| 0.487637 0.312477| 0.706517 0.704615| 83.638267 85.573105|
|
||
| 31| 119.511090 120.841110| -0.611003 -0.643661| 0.859943 0.886710| 118.985663 120.270370|
|
||
| 32| 120.448871 121.763054| -0.711165 -0.716234| 0.765217 0.791931| 119.904675 121.195847|
|
||
| 33| 120.448871 121.763054| -0.711165 -0.716234| 0.765217 0.791931| 119.904675 121.195847|
|
||
| 34| 120.692547 122.002569| -0.671713 -0.756799| 0.730894 0.839251| 120.201596 121.367425|
|
||
| 35| 120.692547 122.002569| -0.671713 -0.756799| 0.730894 0.839251| 120.201596 121.367425|
|
||
| 36| 122.342359 123.626133| -0.754304 -0.808566| 0.799729 0.811984| 121.739120 122.969590|
|
||
| 37| 164.768051 165.631176| -0.760209 -0.798588| 0.959859 0.957871| 164.038358 164.866232|
|
||
| 38| 164.768051 165.631176| -0.760209 -0.798588| 0.959859 0.957871| 164.038358 164.866232|
|
||
| 39| 164.768075 165.631181| -0.760265 -0.798587| 0.959828 0.957871| 164.038352 164.866237|
|
||
| 40| 164.768075 165.631181| -0.760265 -0.798587| 0.959828 0.957871| 164.038352 164.866237|
|
||
| 41| 164.768159 165.631281| -0.760610 -0.799017| 0.960092 0.957970| 164.037904 164.865847|
|
||
| 42| 164.768159 165.631281| -0.760610 -0.799017| 0.960092 0.957970| 164.037904 164.865847|
|
||
| 43| 164.768164 165.631286| -0.760611 -0.799016| 0.960092 0.957970| 164.037908 164.865852|
|
||
| 44| 164.768164 165.631286| -0.760611 -0.799016| 0.960092 0.957970| 164.037908 164.865852|
|
||
| 45| 164.768294 165.631433| -0.760854 -0.799280| 0.960117 0.957997| 164.037785 164.865725|
|
||
| 46| 164.768294 165.631433| -0.760854 -0.799280| 0.960117 0.957997| 164.037785 164.865725|
|
||
| 47| 164.768298 165.631438| -0.760854 -0.799280| 0.960117 0.957997| 164.037789 164.865730|
|
||
| 48| 164.768298 165.631438| -0.760854 -0.799280| 0.960117 0.957997| 164.037789 164.865730|
|
||
| 49| 164.769435 165.632568| -0.759759 -0.798315| 0.959694 0.957804| 164.040299 164.867939|
|
||
| 50| 164.770582 165.633642| -0.759873 -0.798415| 0.959705 0.957823| 164.041328 164.868902|
|
||
| 51| 220.983181 222.185079| -2.220932 -2.314782| 0.866883 0.859950| 219.057892 220.194481|
|
||
| 52| 220.983181 222.185079| -2.220932 -2.314782| 0.866883 0.859950| 219.057892 220.194481|
|
||
| 53| 220.983638 222.185499| -2.228018 -2.322270| 0.867502 0.860960| 219.050828 220.186116|
|
||
| 54| 220.983638 222.185499| -2.228018 -2.322270| 0.867502 0.860960| 219.050828 220.186116|
|
||
| 55| 220.983663 222.185519| -2.228006 -2.322258| 0.867502 0.860960| 219.050864 220.186148|
|
||
| 56| 220.983663 222.185519| -2.228006 -2.322258| 0.867502 0.860960| 219.050864 220.186148|
|
||
| 57| 220.983866 222.185683| -2.220928 -2.314781| 0.866900 0.859983| 219.058543 220.195010|
|
||
| 58| 220.983866 222.185683| -2.220928 -2.314781| 0.866900 0.859983| 219.058543 220.195010|
|
||
| 59| 221.002123 222.204039| -2.222945 -2.312639| 0.851124 0.838249| 219.110120 220.265471|
|
||
| 60| 221.024227 222.225687| -2.222906 -2.313663| 0.861277 0.844962| 219.109687 220.270729|
|
||
| 61| 262.258706 263.922284| -2.726158 -2.805477| 0.890348 0.889447| 259.831477 261.426960|
|
||
| 62| 262.307148 263.969870| -2.725583 -2.844429| 0.889517 0.887132| 259.882697 261.446485|
|
||
| 63| 263.461292 264.661572| -1.695716 -1.827273| 0.929283 0.923522| 261.885493 262.974045|
|
||
| 64| 263.899489 265.072116| -1.698835 -1.766592| 0.929111 0.925911| 262.321083 263.436409|
|
||
| 65| 263.899489 265.072116| -1.698835 -1.766592| 0.929111 0.925911| 262.321083 263.436409|
|
||
| 66| 264.019378 265.190662| -1.707221 -1.775252| 0.928531 0.925304| 262.434170 263.548013|
|
||
| 67| 264.019378 265.190662| -1.707221 -1.775252| 0.928531 0.925304| 262.434170 263.548013|
|
||
| 68| 264.919246 266.103551| -1.806774 -1.902492| 0.916908 0.913711| 263.262600 264.365223|
|
||
| 69| 609.080899 609.407734| -0.937810 -0.941527| 0.967399 0.967147| 608.173664 608.497139|
|
||
| 70| 611.566615 611.894113| -1.033534 -1.038032| 0.960368 0.960042| 610.574042 610.897558|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.218114 eV
|
||
UG0W0 HOMO-LUMO gap : 0.218114 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028120 au
|
||
RPA@UG0W0 correlation energy: -0.028287 au
|
||
GM@UG0W0 total energy : -1.053976 au
|
||
GM@UG0W0 correlation energy: -0.054143 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.024037 | 0.654072 |
|
||
| 2 | 0.024166 | 0.657585 |
|
||
| 3 | 0.371472 | 10.108260 |
|
||
| 4 | 0.371718 | 10.114963 |
|
||
| 5 | 0.455817 | 12.403405 |
|
||
| 6 | 0.456089 | 12.410820 |
|
||
| 7 | 0.582841 | 15.859900 |
|
||
| 8 | 0.584134 | 15.895083 |
|
||
| 9 | 0.598522 | 16.286601 |
|
||
| 10 | 0.598522 | 16.286601 |
|
||
| 11 | 0.598651 | 16.290126 |
|
||
| 12 | 0.598651 | 16.290126 |
|
||
| 13 | 0.708635 | 19.282943 |
|
||
| 14 | 0.709670 | 19.311104 |
|
||
| 15 | 0.883437 | 24.039538 |
|
||
| 16 | 0.884824 | 24.077280 |
|
||
| 17 | 0.885925 | 24.107243 |
|
||
| 18 | 0.885925 | 24.107243 |
|
||
| 19 | 0.886078 | 24.111420 |
|
||
| 20 | 0.886078 | 24.111420 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.654072 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.634503
|
||
1A -> 4B = -0.260658
|
||
2A -> 1B = -0.651614
|
||
2A -> 3B = -0.309051
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.657585 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.635254
|
||
1A -> 3B = -0.303078
|
||
2A -> 2B = 0.651567
|
||
2A -> 4B = -0.265642
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.108260 eV f = 0.0000 <S**2> = 0.2960
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.618099
|
||
1A -> 4B = 0.135805
|
||
2A -> 1B = -0.747651
|
||
2A -> 3B = 0.185033
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.114963 eV f = 0.0000 <S**2> = 0.2832
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.758975
|
||
1A -> 3B = 0.159505
|
||
2A -> 2B = -0.614449
|
||
2A -> 4B = 0.118584
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.403405 eV f = 0.0000 <S**2> = 0.9420
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.128842
|
||
1A -> 3B = -0.651590
|
||
1A -> 5B = -0.105901
|
||
2A -> 2B = -0.438669
|
||
2A -> 4B = -0.578830
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.410820 eV f = 0.0000 <S**2> = 0.9184
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.458868
|
||
1A -> 4B = -0.546886
|
||
2A -> 1B = 0.113811
|
||
2A -> 3B = -0.668269
|
||
2A -> 5B = -0.103161
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.859900 eV f = 0.0000 <S**2> = 0.9310
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.415017
|
||
1A -> 10B = -0.516415
|
||
2A -> 3B = 0.368242
|
||
2A -> 5B = -0.644934
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.895083 eV f = 0.0000 <S**2> = 0.9252
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.389555
|
||
1A -> 5B = -0.624334
|
||
2A -> 4B = -0.407408
|
||
2A -> 10B = -0.531008
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.286601 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.677196
|
||
1A -> 9B = -0.125854
|
||
2A -> 6B = 0.656563
|
||
2A -> 7B = 0.298434
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.286601 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.125854
|
||
1A -> 9B = 0.677196
|
||
2A -> 6B = -0.298434
|
||
2A -> 7B = 0.656563
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.290126 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.544615
|
||
1A -> 7B = 0.440820
|
||
2A -> 8B = 0.707934
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.290126 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.440820
|
||
1A -> 7B = 0.544615
|
||
2A -> 9B = 0.707934
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.282943 eV f = 0.0000 <S**2> = 0.8678
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.535367
|
||
1A -> 5B = -0.432068
|
||
2A -> 4B = 0.629058
|
||
2A -> 10B = -0.357356
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.311104 eV f = 0.0000 <S**2> = 0.8681
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.651464
|
||
1A -> 10B = 0.337722
|
||
2A -> 3B = 0.517330
|
||
2A -> 5B = 0.436489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.039538 eV f = 0.0000 <S**2> = 0.9975
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.633781
|
||
2A -> 10B = -0.759397
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.077280 eV f = 0.0000 <S**2> = 0.9971
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.777871
|
||
2A -> 3B = 0.100501
|
||
2A -> 5B = -0.610711
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.107243 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.618160
|
||
1A -> 7B = -0.352572
|
||
2A -> 8B = -0.300553
|
||
2A -> 9B = 0.634973
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.107243 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.352572
|
||
1A -> 7B = -0.618160
|
||
2A -> 8B = 0.634973
|
||
2A -> 9B = 0.300553
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.111420 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.433983
|
||
1A -> 9B = -0.578288
|
||
2A -> 6B = -0.656449
|
||
2A -> 7B = 0.215086
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.111420 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.578288
|
||
1A -> 9B = 0.433983
|
||
2A -> 6B = -0.215086
|
||
2A -> 7B = -0.656449
|
||
|
||
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 = -0.9998329676
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.536 seconds
|
||
|
||
Total CPU time for QuAcK = 18.614 seconds
|
||
|