2677 lines
195 KiB
Plaintext
2677 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000111 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.164011 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 5.7636646826
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------------------
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Nuclear repulsion energy = 0.1735007248
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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
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||
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
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||
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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Total CPU time for reading integrals = 0.933 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 | -0.9907951428 | -0.6246350383 | 1.000000 |
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| 2 | -0.9983476795 | -0.6263938647 | 0.016941 |
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||
| 3 | -0.9992295579 | -0.6265775250 | 0.006893 |
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||
| 4 | -0.9993505266 | -0.6266239757 | 0.002761 |
|
||
| 5 | -0.9993681987 | -0.6266421463 | 0.001098 |
|
||
| 6 | -0.9993708448 | -0.6266496388 | 0.000435 |
|
||
| 7 | -0.9993712457 | -0.6266526841 | 0.000172 |
|
||
| 8 | -0.9993713069 | -0.6266539045 | 0.000068 |
|
||
| 9 | -0.9993713163 | -0.6266543895 | 0.000027 |
|
||
| 10 | -0.9993713178 | -0.6266545813 | 0.000011 |
|
||
| 11 | -0.9993713180 | -0.6266546570 | 0.000004 |
|
||
| 12 | -0.9993713181 | -0.6266546868 | 0.000002 |
|
||
| 13 | -0.9993713181 | -0.6266546985 | 0.000001 |
|
||
| 14 | -0.9993713181 | -0.6266547031 | 0.000000 |
|
||
| 15 | -0.9993713181 | -0.6266547049 | 0.000000 |
|
||
| 16 | -0.9993713181 | -0.6266547056 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
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One-electron energy: -1.3455626243 au
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||
One-electron a energy: -1.3455626243 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0040717706 au
|
||
Kinetic a energy: 1.0040717706 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3496343949 au
|
||
Potential a energy: -2.3496343949 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1726905814 au
|
||
Two-electron aa energy: 0.1726905814 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7993452870 au
|
||
Hartree aa energy: 0.7993452870 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6266547056 au
|
||
Exchange a energy: -0.6266547056 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1728720429 au
|
||
Nuclear repulsion: 0.1735007248 au
|
||
UHF energy: -0.9993713181 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.288376 eV
|
||
UHF LUMO a energy: 6.438227 eV
|
||
UHF HOMOa-LUMOa gap: 19.726602 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.761037 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 0.70182013 -0.72909993 0.01276762 -0.07999684 -0.14951406
|
||
2 -0.00381879 0.00306885 0.15574134 -0.18537455 -0.06461226
|
||
3 -0.00542032 0.00446908 -1.74699487 1.93161918 0.56443276
|
||
4 -0.00763368 -0.00410028 1.26407456 -1.63284494 -0.26032188
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00049835 0.00022678 -0.00190119 0.03007058 0.52635102
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00126343 -0.00021914 0.01173436 -0.10243641 -1.90525827
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00181362 0.00171215 0.01837486 0.08019593 1.03415263
|
||
14 0.00051959 -0.00048438 0.01605822 -0.01766976 -0.00376145
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00051959 -0.00048438 0.01605822 -0.01766976 -0.00376145
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00044733 -0.00053594 0.01810087 -0.01529542 -0.00974321
|
||
20 0.00032437 -0.00086693 0.19077935 -0.19653459 -0.08067831
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00032437 -0.00086693 0.19077935 -0.19653459 -0.08067831
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00082431 -0.00043028 0.18336902 -0.20492572 -0.05373042
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00024813 0.00006371 -0.00137698 0.01960446 0.34216023
|
||
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 0.00024813 0.00006371 -0.00137698 0.01960446 0.34216023
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00065194 0.00022903 -0.00411924 0.04254605 0.76767496
|
||
36 0.70182055 0.72909946 0.01276759 0.07999685 -0.14951408
|
||
37 -0.00381880 -0.00306885 0.15574142 0.18537449 -0.06461219
|
||
38 -0.00542031 -0.00446910 -1.74699562 -1.93161857 0.56443219
|
||
39 -0.00763365 0.00410036 1.26407520 1.63284450 -0.26032145
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00049837 0.00022674 0.00190121 0.03007069 -0.52635107
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00126349 -0.00021900 -0.01173444 -0.10243680 1.90525847
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00181369 0.00171205 -0.01837480 0.08019615 -1.03415277
|
||
49 0.00051959 0.00048438 0.01605822 0.01766976 -0.00376145
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00051959 0.00048438 0.01605822 0.01766976 -0.00376145
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00044733 0.00053594 0.01810088 0.01529542 -0.00974320
|
||
55 0.00032437 0.00086693 0.19077943 0.19653453 -0.08067825
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00032437 0.00086693 0.19077943 0.19653453 -0.08067825
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00082431 0.00043028 0.18336910 0.20492566 -0.05373036
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00024814 0.00006368 0.00137700 0.01960453 -0.34216027
|
||
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 -0.00024814 0.00006368 0.00137700 0.01960453 -0.34216027
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00065197 0.00022897 0.00411927 0.04254621 -0.76767504
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.04993656
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07627273
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.64524877
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.57479140
|
||
5 -0.52910446 0.05234371 0.49384605 -0.08554336 0.00000000
|
||
6 -0.05234371 -0.52910446 -0.08554336 -0.49384605 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.45346951
|
||
8 1.91103108 -0.18905617 -1.78157546 0.30860214 0.00000000
|
||
9 0.18905617 1.91103108 0.30860214 1.78157546 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.62936586
|
||
11 -1.05709958 0.10457768 1.03931166 -0.18002819 0.00000000
|
||
12 -0.10457768 -1.05709958 -0.18002819 -1.03931166 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.08657480
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00166344
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00094213 -0.00009320 0.00091499 -0.00015849 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00166344
|
||
18 0.00009320 0.00094213 -0.00015849 -0.00091499 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00957529
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.07850098
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00413060 0.00040864 -0.00400611 0.00069393 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.07850098
|
||
24 -0.00040864 -0.00413060 0.00069393 0.00400611 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04042812
|
||
26 -0.77101428 0.07627558 0.71761092 -0.12430361 0.00000000
|
||
27 -0.03411148 -0.34480807 -0.05559027 -0.32092536 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328915
|
||
29 -0.34480807 0.03411148 0.32092536 -0.05559027 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.34515857 0.03414615 0.32058427 -0.05553118 0.00000000
|
||
32 -0.07627558 -0.77101428 -0.12430361 -0.71761092 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328915
|
||
34 -0.03414615 -0.34515857 -0.05553118 -0.32058427 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.65324942
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04993658
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.07627277
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.64524903
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.57479148
|
||
40 -0.52910496 0.05234376 -0.49384550 0.08554326 0.00000000
|
||
41 -0.05234376 -0.52910496 0.08554326 0.49384550 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.45346941
|
||
43 1.91103291 -0.18905635 1.78157346 -0.30860180 0.00000000
|
||
44 0.18905635 1.91103291 -0.30860180 -1.78157346 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.62936551
|
||
46 -1.05710066 0.10457779 -1.03931058 0.18002800 0.00000000
|
||
47 -0.10457779 -1.05710066 0.18002800 1.03931058 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.08657464
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00166344
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00094212 0.00009320 0.00091499 -0.00015849 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00166344
|
||
53 -0.00009320 -0.00094212 -0.00015849 -0.00091499 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00957529
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07850102
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00413059 -0.00040864 -0.00400612 0.00069393 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07850102
|
||
59 0.00040864 0.00413059 0.00069393 0.00400612 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04042815
|
||
61 -0.77101502 0.07627565 -0.71761012 0.12430347 0.00000000
|
||
62 -0.03411151 -0.34480840 0.05559020 0.32092500 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328909
|
||
64 -0.34480840 0.03411151 -0.32092500 0.05559020 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.34515889 0.03414618 -0.32058391 0.05553112 0.00000000
|
||
67 -0.07627565 -0.77101502 0.12430347 0.71761012 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328909
|
||
69 -0.03414618 -0.34515889 0.05553112 0.32058391 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.65324928
|
||
11 12 13 14 15
|
||
1 2.10766023 -2.01332893 0.08112982 0.00000000 0.00000000
|
||
2 0.90784134 -0.96251951 0.09129074 0.00000000 0.00000000
|
||
3 -4.87518036 4.82212367 -0.21772944 0.00000000 0.00000000
|
||
4 0.44502480 -0.66259353 -0.01157353 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.58184164 0.09861273
|
||
6 0.00000000 0.00000000 0.00000000 0.09861273 1.58184164
|
||
7 -0.08363044 -0.05356060 1.46782253 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.00074268 -0.37408902
|
||
9 0.00000000 0.00000000 0.00000000 -0.37408902 -6.00074268
|
||
10 0.31567649 0.19921649 -5.57360441 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.12486287 0.07012446
|
||
12 0.00000000 0.00000000 0.00000000 0.07012446 1.12486287
|
||
13 -0.05133804 -0.10583142 0.98517849 0.00000000 0.00000000
|
||
14 0.04325597 -0.04183173 0.01097842 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00628321 -0.00039170
|
||
17 0.04325597 -0.04183173 0.01097842 0.00000000 0.00000000
|
||
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52 -0.42441090 0.00000000 0.00000000 0.00387756 0.74958806
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53 0.00000000 0.45382667 -0.73669494 0.00000000 0.00000000
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54 0.87258010 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.22085371 0.00000000 0.00000000 0.00188909 0.36518890
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56 0.00000000 0.00000000 0.00000000 0.42168382 -0.00218134
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57 0.00000000 -0.35866604 -0.22094928 0.00000000 0.00000000
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58 0.22085371 0.00000000 0.00000000 -0.00188909 -0.36518890
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59 0.00000000 -0.22094928 0.35866604 0.00000000 0.00000000
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60 -0.40992783 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.00841148 -0.00518173 0.00000000 0.00000000
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62 0.00000000 -0.00231734 0.00376173 0.00000000 0.00000000
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63 -0.02109109 0.00000000 0.00000000 -0.00000011 -0.00002038
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64 0.00000000 -0.00376173 -0.00231734 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00002354 0.00000012
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66 0.00000000 -0.00378043 -0.00232886 0.00000000 0.00000000
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67 0.00000000 -0.00518173 0.00841148 0.00000000 0.00000000
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68 -0.02109109 0.00000000 0.00000000 0.00000011 0.00002038
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69 0.00000000 -0.00232886 0.00378043 0.00000000 0.00000000
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70 -0.04676765 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 0.00000000 -0.29159283
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.10207030
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.21659295
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.02912339
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5 0.00000000 0.00000000 -0.00169486 0.01500036 0.00000000
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6 0.00000000 0.00000000 -0.01500036 -0.00169486 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.13437320
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8 0.00000000 0.00000000 0.00379005 -0.03354377 0.00000000
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9 0.00000000 0.00000000 0.03354377 0.00379005 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.32581162
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11 0.00000000 0.00000000 -0.00096993 0.00858439 0.00000000
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12 0.00000000 0.00000000 -0.00858439 -0.00096993 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.08697508
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14 0.00223467 0.74960346 0.00000000 0.00000000 -0.44024714
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15 -0.86556752 0.00258038 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.09716889 -0.85999214 0.00000000
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17 -0.00223467 -0.74960346 0.00000000 0.00000000 -0.44024714
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18 0.00000000 0.00000000 0.85999214 0.09716889 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.85864192
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20 -0.00108879 -0.36522570 0.00000000 0.00000000 0.19775235
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21 0.42172631 -0.00125723 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.04738255 0.41935873 0.00000000
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23 0.00108879 0.36522570 0.00000000 0.00000000 0.19775235
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24 0.00000000 0.00000000 -0.41935873 -0.04738255 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.44380039
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26 0.00000000 0.00000000 -0.00124934 0.01105726 0.00000000
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27 0.00000000 0.00000000 -0.00494496 -0.00055872 0.00000000
|
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28 -0.00000008 -0.00002822 0.00000000 0.00000000 -0.04931215
|
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29 0.00000000 0.00000000 -0.00055872 0.00494496 0.00000000
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30 0.00003259 -0.00000010 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.00057864 0.00512124 0.00000000
|
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32 0.00000000 0.00000000 -0.01105726 -0.00124934 0.00000000
|
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33 0.00000008 0.00002822 0.00000000 0.00000000 -0.04931215
|
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34 0.00000000 0.00000000 -0.00512124 -0.00057864 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.11499918
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.29159380
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10207069
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.21659348
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.02912365
|
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40 0.00000000 0.00000000 0.00169490 -0.01500068 0.00000000
|
||
41 0.00000000 0.00000000 0.01500068 0.00169490 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13437335
|
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43 0.00000000 0.00000000 -0.00379012 0.03354443 0.00000000
|
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44 0.00000000 0.00000000 -0.03354443 -0.00379012 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.32581190
|
||
46 0.00000000 0.00000000 0.00096995 -0.00858457 0.00000000
|
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47 0.00000000 0.00000000 0.00858457 0.00096995 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.08697517
|
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49 -0.00223361 -0.74924656 0.00000000 0.00000000 0.44024597
|
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50 0.86515541 -0.00257915 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.09716653 -0.85997129 0.00000000
|
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52 0.00223361 0.74924656 0.00000000 0.00000000 0.44024597
|
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53 0.00000000 0.00000000 0.85997129 0.09716653 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.85863952
|
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55 0.00108827 0.36505182 0.00000000 0.00000000 -0.19775174
|
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56 -0.42152553 0.00125663 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.04738140 0.41934858 0.00000000
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58 -0.00108827 -0.36505182 0.00000000 0.00000000 -0.19775174
|
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59 0.00000000 0.00000000 -0.41934858 -0.04738140 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.44379926
|
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61 0.00000000 0.00000000 0.00124936 -0.01105747 0.00000000
|
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62 0.00000000 0.00000000 0.00494505 0.00055873 0.00000000
|
||
63 -0.00000008 -0.00002821 0.00000000 0.00000000 -0.04931218
|
||
64 0.00000000 0.00000000 0.00055873 -0.00494505 0.00000000
|
||
65 0.00003257 -0.00000010 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00057865 -0.00512132 0.00000000
|
||
67 0.00000000 0.00000000 0.01105747 0.00124936 0.00000000
|
||
68 0.00000008 0.00002821 0.00000000 0.00000000 -0.04931218
|
||
69 0.00000000 0.00000000 0.00512132 0.00057865 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.11499925
|
||
61 62 63 64 65
|
||
1 -10.56033312 -10.35786293 0.00000000 0.00000000 1.59437465
|
||
2 2.44527702 2.26970613 0.00000000 0.00000000 -0.34553324
|
||
3 6.91767061 6.93930358 0.00000000 0.00000000 -1.09196289
|
||
4 2.82371452 2.68867385 0.00000000 0.00000000 -0.42659737
|
||
5 0.00000000 0.00000000 0.94951468 0.05548432 0.00000000
|
||
6 0.00000000 0.00000000 -0.05548432 0.94951468 0.00000000
|
||
7 0.10366446 -0.00344712 0.00000000 0.00000000 0.92440670
|
||
8 0.00000000 0.00000000 -6.33826671 -0.37037284 0.00000000
|
||
9 0.00000000 0.00000000 0.37037284 -6.33826671 -0.00000000
|
||
10 -0.81660004 0.04438149 0.00000000 0.00000000 -6.21545192
|
||
11 0.00000000 0.00000000 0.46085271 0.02692965 0.00000000
|
||
12 0.00000000 0.00000000 -0.02692965 0.46085271 0.00000000
|
||
13 0.05109497 -0.01346135 0.00000000 0.00000000 0.43089327
|
||
14 0.39318053 0.43697052 0.00000000 0.00000000 -0.07456726
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00527554 0.00030827 0.00000000
|
||
17 0.39318053 0.43697052 0.00000000 0.00000000 -0.07456726
|
||
18 0.00000000 0.00000000 -0.00030827 0.00527554 0.00000000
|
||
19 0.41930303 0.42210917 0.00000000 0.00000000 -0.04208791
|
||
20 -0.66974656 -0.70032987 0.00000000 0.00000000 0.12401618
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00434584 -0.00025395 0.00000000
|
||
23 -0.66974656 -0.70032987 0.00000000 0.00000000 0.12401618
|
||
24 0.00000000 0.00000000 0.00025395 -0.00434584 0.00000000
|
||
25 -0.68913580 -0.69080297 0.00000000 0.00000000 0.09597328
|
||
26 0.00000000 0.00000000 3.56283782 0.20819231 0.00000000
|
||
27 0.00000000 0.00000000 -0.09310643 1.59334951 0.00000000
|
||
28 0.21479649 -0.01356905 0.00000000 0.00000000 1.56940014
|
||
29 0.00000000 0.00000000 1.59334951 0.09310643 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.59222419 0.09304067 0.00000000
|
||
32 0.00000000 0.00000000 -0.20819231 3.56283782 0.00000000
|
||
33 0.21479649 -0.01356905 0.00000000 0.00000000 1.56940014
|
||
34 0.00000000 0.00000000 -0.09304067 1.59222419 0.00000000
|
||
35 0.47197302 -0.02390855 0.00000000 0.00000000 3.50140819
|
||
36 -10.56035082 10.35784576 0.00000000 0.00000000 1.59436870
|
||
37 2.44528089 -2.26970214 0.00000000 0.00000000 -0.34553192
|
||
38 6.91768247 -6.93929236 0.00000000 0.00000000 -1.09195901
|
||
39 2.82371912 -2.68866926 0.00000000 0.00000000 -0.42659571
|
||
40 0.00000000 0.00000000 0.94951845 0.05548454 0.00000000
|
||
41 0.00000000 0.00000000 -0.05548454 0.94951845 0.00000000
|
||
42 -0.10366450 -0.00344781 0.00000000 0.00000000 -0.92440815
|
||
43 0.00000000 0.00000000 -6.33829128 -0.37037428 0.00000000
|
||
44 0.00000000 0.00000000 0.37037428 -6.33829128 0.00000000
|
||
45 0.81660024 0.04438635 0.00000000 0.00000000 6.21546077
|
||
46 0.00000000 0.00000000 0.46085457 0.02692976 0.00000000
|
||
47 0.00000000 0.00000000 -0.02692976 0.46085457 0.00000000
|
||
48 -0.05109498 -0.01346167 0.00000000 0.00000000 -0.43089404
|
||
49 0.39318128 -0.43696989 0.00000000 0.00000000 -0.07456698
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00527552 -0.00030827 0.00000000
|
||
52 0.39318128 -0.43696989 0.00000000 0.00000000 -0.07456698
|
||
53 0.00000000 0.00000000 0.00030827 -0.00527552 0.00000000
|
||
54 0.41930375 -0.42210848 0.00000000 0.00000000 -0.04208772
|
||
55 -0.66974776 0.70032880 0.00000000 0.00000000 0.12401576
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00434582 0.00025395 0.00000000
|
||
58 -0.66974776 0.70032880 0.00000000 0.00000000 0.12401576
|
||
59 0.00000000 0.00000000 -0.00025395 0.00434582 0.00000000
|
||
60 -0.68913698 0.69080185 0.00000000 0.00000000 0.09597294
|
||
61 0.00000000 0.00000000 3.56285155 0.20819311 0.00000000
|
||
62 0.00000000 0.00000000 -0.09310679 1.59335565 0.00000000
|
||
63 -0.21479653 -0.01357029 0.00000000 0.00000000 -1.56940230
|
||
64 0.00000000 0.00000000 1.59335565 0.09310679 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.59223034 0.09304103 0.00000000
|
||
67 0.00000000 0.00000000 -0.20819311 3.56285155 0.00000000
|
||
68 -0.21479653 -0.01357029 0.00000000 0.00000000 -1.56940230
|
||
69 0.00000000 0.00000000 -0.09304103 1.59223034 0.00000000
|
||
70 -0.47197312 -0.02391131 0.00000000 0.00000000 -3.50141305
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.14655653 53.73540169 54.68395595
|
||
2 0.00000000 0.00000000 0.05962625 -26.10572452 -26.42966504
|
||
3 0.00000000 0.00000000 0.02106986 -31.56078369 -32.40029216
|
||
4 0.00000000 0.00000000 0.12556045 -15.17300089 -15.26708460
|
||
5 0.98175833 0.17204850 0.00000000 0.00000000 0.00000000
|
||
6 -0.17204850 0.98175833 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.15766959 0.06358846 -0.01047563
|
||
8 -6.40984016 -1.12329412 0.00000000 0.00000000 0.00000000
|
||
9 1.12329412 -6.40984016 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.06950807 -0.23091152 0.03183014
|
||
11 0.48381121 0.08478562 0.00000000 0.00000000 0.00000000
|
||
12 -0.08478562 0.48381121 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.61555090 0.02871371 0.01637334
|
||
14 0.00000000 0.00000000 0.02323319 3.49857529 3.52628104
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00551264 -0.00096606 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02323319 3.49857529 3.52628104
|
||
18 0.00096606 -0.00551264 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.04208138 3.48282091 3.53887887
|
||
20 0.00000000 0.00000000 -0.02410357 3.21343925 3.34640524
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00455742 0.00079867 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.02410357 3.21343925 3.34640524
|
||
24 -0.00079867 0.00455742 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.03239373 3.23376945 3.33199928
|
||
26 3.58336531 0.62796780 0.00000000 0.00000000 0.00000000
|
||
27 -0.28083574 1.60252969 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.73176768 0.04308239 -0.00341931
|
||
29 1.60252969 0.28083574 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.60370120 0.28104104 0.00000000 0.00000000 0.00000000
|
||
32 -0.62796780 3.58336531 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.73176768 0.04308239 -0.00341931
|
||
34 -0.28104104 1.60370120 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.88684784 0.10632836 -0.01726158
|
||
36 0.00000000 0.00000000 0.14655811 53.73540920 -54.68394858
|
||
37 0.00000000 0.00000000 -0.05962657 -26.10572815 26.42966146
|
||
38 0.00000000 0.00000000 -0.02107095 -31.56078814 32.40028783
|
||
39 0.00000000 0.00000000 -0.12556087 -15.17300299 15.26708251
|
||
40 -0.98175480 -0.17204788 0.00000000 0.00000000 0.00000000
|
||
41 0.17204788 -0.98175480 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.15766844 -0.06358845 -0.01047564
|
||
43 6.40981656 1.12328999 0.00000000 0.00000000 0.00000000
|
||
44 -1.12328999 6.40981656 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.06950030 0.23091150 0.03183018
|
||
46 -0.48380950 -0.08478532 0.00000000 0.00000000 0.00000000
|
||
47 0.08478532 -0.48380950 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.61555037 -0.02871371 0.01637334
|
||
49 0.00000000 0.00000000 -0.02323327 3.49857578 -3.52628056
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00551266 -0.00096607 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02323327 3.49857578 -3.52628056
|
||
53 0.00096607 -0.00551266 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.04208133 3.48282140 -3.53887840
|
||
55 0.00000000 0.00000000 0.02410370 3.21343971 -3.34640480
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00455744 0.00079867 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.02410370 3.21343971 -3.34640480
|
||
59 -0.00079867 0.00455744 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.03239364 3.23376991 -3.33199883
|
||
61 -3.58335204 -0.62796547 0.00000000 0.00000000 0.00000000
|
||
62 0.28083470 -1.60252375 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.73176572 -0.04308239 -0.00341932
|
||
64 -1.60252375 -0.28083470 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.60369527 -0.28104000 0.00000000 0.00000000 0.00000000
|
||
67 0.62796547 -3.58335204 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.73176572 -0.04308239 -0.00341932
|
||
69 0.28104000 -1.60369527 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.88684346 -0.10632835 -0.01726160
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49511901 0.54329152 0.01994929 -0.01669677 -0.15856423
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57 0.00000000 0.00000000 0.09200245 0.40974095 0.00000000
|
||
58 -0.00392047 -0.36322905 0.00000000 0.00000000 0.19701277
|
||
59 0.00000000 0.00000000 0.40974095 -0.09200245 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.44140927
|
||
61 0.00000000 0.00000000 -0.00247613 -0.01102765 0.00000000
|
||
62 0.00000000 0.00000000 -0.00493172 0.00110736 0.00000000
|
||
63 -0.00000034 -0.00003167 0.00000000 0.00000000 0.04979347
|
||
64 0.00000000 0.00000000 -0.00110736 -0.00493172 0.00000000
|
||
65 -0.00003657 0.00000039 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00114677 -0.00510724 0.00000000
|
||
67 0.00000000 0.00000000 -0.01102765 0.00247613 0.00000000
|
||
68 0.00000034 0.00003167 0.00000000 0.00000000 0.04979347
|
||
69 0.00000000 0.00000000 -0.00510724 0.00114677 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.11602209
|
||
61 62 63 64 65
|
||
1 10.47634336 10.34628536 -0.00000000 0.00000000 -2.02257659
|
||
2 -2.42204142 -2.26227583 0.00000000 0.00000000 0.44389148
|
||
3 -6.84672476 -6.91663693 0.00000000 -0.00000000 1.36939351
|
||
4 -2.80373271 -2.68856527 0.00000000 0.00000000 0.54156184
|
||
5 0.00000000 0.00000000 -0.93682940 0.05509309 0.00000000
|
||
6 0.00000000 0.00000000 0.05509309 0.93682940 0.00000000
|
||
7 -0.13931324 0.00608626 0.00000000 0.00000000 -0.90710113
|
||
8 0.00000000 0.00000000 6.30041011 -0.37051467 0.00000000
|
||
9 0.00000000 0.00000000 -0.37051467 -6.30041011 0.00000000
|
||
10 1.06404645 -0.06074082 0.00000000 0.00000000 6.14040217
|
||
11 0.00000000 0.00000000 -0.45749345 0.02690429 0.00000000
|
||
12 0.00000000 0.00000000 0.02690429 0.45749345 0.00000000
|
||
13 -0.06821288 0.01480135 0.00000000 0.00000000 -0.42535262
|
||
14 -0.39094968 -0.43786773 0.00000000 0.00000000 0.09070770
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00523326 0.00030776 0.00000000
|
||
17 -0.39094968 -0.43786773 0.00000000 0.00000000 0.09070770
|
||
18 0.00000000 0.00000000 0.00030776 0.00523326 0.00000000
|
||
19 -0.41788286 -0.42348606 0.00000000 0.00000000 0.05950956
|
||
20 0.65751192 0.69305622 0.00000000 0.00000000 -0.14981665
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00430212 -0.00025300 0.00000000
|
||
23 0.65751192 0.69305622 0.00000000 0.00000000 -0.14981665
|
||
24 0.00000000 0.00000000 -0.00025300 -0.00430212 0.00000000
|
||
25 0.67767361 0.68387779 0.00000000 0.00000000 -0.12280672
|
||
26 0.00000000 0.00000000 -3.54371845 0.20839908 0.00000000
|
||
27 0.00000000 0.00000000 0.09319890 1.58479907 0.00000000
|
||
28 -0.27734705 0.01754196 0.00000000 0.00000000 -1.55103596
|
||
29 0.00000000 0.00000000 -1.58479907 0.09319890 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.58368839 0.09313359 0.00000000
|
||
32 0.00000000 0.00000000 0.20839908 3.54371845 0.00000000
|
||
33 -0.27734705 0.01754196 0.00000000 0.00000000 -1.55103596
|
||
34 0.00000000 0.00000000 0.09313359 1.58368839 0.00000000
|
||
35 -0.61166975 0.03294609 0.00000000 0.00000000 -3.46076082
|
||
36 10.47636387 -10.34626788 0.00000000 -0.00000000 -2.02255948
|
||
37 -2.42204590 2.26227175 0.00000000 0.00000000 0.44388772
|
||
38 -6.84673848 6.91662560 0.00000000 0.00000000 1.36938220
|
||
39 -2.80373805 2.68856059 0.00000000 0.00000000 0.54155727
|
||
40 0.00000000 0.00000000 -0.93683365 0.05509334 0.00000000
|
||
41 0.00000000 0.00000000 0.05509334 0.93683365 0.00000000
|
||
42 0.13931331 0.00608801 0.00000000 0.00000000 0.90710277
|
||
43 0.00000000 0.00000000 6.30043803 -0.37051632 0.00000000
|
||
44 0.00000000 0.00000000 -0.37051632 -6.30043803 0.00000000
|
||
45 -1.06404679 -0.06075295 0.00000000 0.00000000 -6.14041221
|
||
46 0.00000000 0.00000000 -0.45749556 0.02690441 0.00000000
|
||
47 0.00000000 0.00000000 0.02690441 0.45749556 0.00000000
|
||
48 0.06821289 0.01480218 0.00000000 0.00000000 0.42535348
|
||
49 -0.39095055 0.43786711 0.00000000 0.00000000 0.09070694
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00523323 -0.00030776 0.00000000
|
||
52 -0.39095055 0.43786711 0.00000000 0.00000000 0.09070694
|
||
53 0.00000000 0.00000000 -0.00030776 -0.00523323 0.00000000
|
||
54 -0.41788370 0.42348533 0.00000000 0.00000000 0.05950893
|
||
55 0.65751330 -0.69305516 0.00000000 0.00000000 -0.14981548
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00430210 0.00025300 0.00000000
|
||
58 0.65751330 -0.69305516 0.00000000 0.00000000 -0.14981548
|
||
59 0.00000000 0.00000000 0.00025300 0.00430210 0.00000000
|
||
60 0.67767496 -0.68387665 0.00000000 0.00000000 -0.12280566
|
||
61 0.00000000 0.00000000 -3.54373407 0.20840000 0.00000000
|
||
62 0.00000000 0.00000000 0.09319931 1.58480605 0.00000000
|
||
63 0.27734712 0.01754504 0.00000000 0.00000000 1.55103842
|
||
64 0.00000000 0.00000000 -1.58480605 0.09319931 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.58369538 0.09313400 0.00000000
|
||
67 0.00000000 0.00000000 0.20840000 3.54373407 0.00000000
|
||
68 0.27734712 0.01754504 0.00000000 0.00000000 1.55103842
|
||
69 0.00000000 0.00000000 0.09313400 1.58369538 0.00000000
|
||
70 0.61166993 0.03295296 0.00000000 0.00000000 3.46076634
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.17071427 53.73711105 54.68585810
|
||
2 0.00000000 0.00000000 0.06470047 -26.10590481 -26.42989745
|
||
3 0.00000000 0.00000000 0.03770017 -31.56109036 -32.40070838
|
||
4 0.00000000 0.00000000 0.13117205 -15.17360795 -15.26776562
|
||
5 -0.96944951 -0.16694956 0.00000000 0.00000000 0.00000000
|
||
6 0.16694956 -0.96944951 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.14351424 0.06356500 -0.01050073
|
||
8 6.37485720 1.09781852 0.00000000 0.00000000 0.00000000
|
||
9 -1.09781852 6.37485720 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.02670139 -0.23083393 0.03191615
|
||
11 -0.48052799 -0.08275205 0.00000000 0.00000000 0.00000000
|
||
12 0.08275205 -0.48052799 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.61096917 0.02870028 0.01635070
|
||
14 0.00000000 0.00000000 0.02410452 3.49848759 3.52617738
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00546347 0.00094087 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02410452 3.49848759 3.52617738
|
||
18 -0.00094087 0.00546347 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.04071664 3.48272749 3.53878219
|
||
20 0.00000000 0.00000000 -0.02552121 3.21319905 3.34617711
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00450986 -0.00077665 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.02552121 3.21319905 3.34617711
|
||
24 0.00077665 -0.00450986 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.03045292 3.23352457 3.33177038
|
||
26 -3.56599265 -0.61410203 0.00000000 0.00000000 0.00000000
|
||
27 0.27463478 -1.59476040 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.72235626 0.04306972 -0.00343796
|
||
29 -1.59476040 -0.27463478 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.59591738 -0.27483402 0.00000000 0.00000000 0.00000000
|
||
32 0.61410203 -3.56599265 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.72235626 0.04306972 -0.00343796
|
||
34 0.27483402 -1.59591738 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.86565670 0.10629247 -0.01729629
|
||
36 0.00000000 0.00000000 0.17071649 53.73711880 -54.68585048
|
||
37 0.00000000 0.00000000 -0.06470093 -26.10590856 26.42989375
|
||
38 0.00000000 0.00000000 -0.03770168 -31.56109496 32.40070391
|
||
39 0.00000000 0.00000000 -0.13117264 -15.17361012 15.26776347
|
||
40 0.96944553 0.16694888 0.00000000 0.00000000 0.00000000
|
||
41 -0.16694888 0.96944553 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.14351294 -0.06356499 -0.01050074
|
||
43 -6.37483039 -1.09781390 0.00000000 0.00000000 0.00000000
|
||
44 1.09781390 -6.37483039 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.02669253 0.23083392 0.03191619
|
||
46 0.48052604 0.08275172 0.00000000 0.00000000 0.00000000
|
||
47 -0.08275172 0.48052604 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.61096855 -0.02870028 0.01635070
|
||
49 0.00000000 0.00000000 -0.02410463 3.49848809 -3.52617689
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00546350 0.00094087 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02410463 3.49848809 -3.52617689
|
||
53 -0.00094087 0.00546350 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.04071658 3.48272799 -3.53878169
|
||
55 0.00000000 0.00000000 0.02552138 3.21319953 -3.34617665
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00450988 -0.00077665 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.02552138 3.21319953 -3.34617665
|
||
59 0.00077665 -0.00450988 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.03045280 3.23352504 -3.33176992
|
||
61 3.56597757 0.61409943 0.00000000 0.00000000 0.00000000
|
||
62 -0.27463362 1.59475365 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.72235402 -0.04306972 -0.00343796
|
||
64 1.59475365 0.27463362 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.59591064 0.27483286 0.00000000 0.00000000 0.00000000
|
||
67 -0.61409943 3.56597757 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.72235402 -0.04306972 -0.00343796
|
||
69 -0.27483286 1.59591064 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.86565171 -0.10629246 -0.01729631
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51184266
|
||
2 -0.48833880
|
||
3 0.23660048
|
||
4 0.26079004
|
||
5 0.40235301
|
||
6 0.46173050
|
||
7 0.46173050
|
||
8 0.49507626
|
||
9 0.49507626
|
||
10 0.62111579
|
||
11 1.09915270
|
||
12 1.14960270
|
||
13 1.76188533
|
||
14 1.80260269
|
||
15 1.80260269
|
||
16 1.84876821
|
||
17 1.84876821
|
||
18 1.92439477
|
||
19 2.06646584
|
||
20 2.06646584
|
||
21 2.06823348
|
||
22 2.06823348
|
||
23 2.06852280
|
||
24 2.06852280
|
||
25 2.07077665
|
||
26 2.07222026
|
||
27 2.07222026
|
||
28 2.17431770
|
||
29 3.02440512
|
||
30 3.09620928
|
||
31 4.41146701
|
||
32 4.41146701
|
||
33 4.41601060
|
||
34 4.45315512
|
||
35 4.45315512
|
||
36 4.56992687
|
||
37 6.05545034
|
||
38 6.05545034
|
||
39 6.05545839
|
||
40 6.05545839
|
||
41 6.05546034
|
||
42 6.05546034
|
||
43 6.05547034
|
||
44 6.05547034
|
||
45 6.05550685
|
||
46 6.05550685
|
||
47 6.05550691
|
||
48 6.05550691
|
||
49 6.05619177
|
||
50 6.05736736
|
||
51 8.11703039
|
||
52 8.12010579
|
||
53 8.12010579
|
||
54 8.12146230
|
||
55 8.12146230
|
||
56 8.12161853
|
||
57 8.12161853
|
||
58 8.12318721
|
||
59 8.12318721
|
||
60 8.14431915
|
||
61 9.61744609
|
||
62 9.66629553
|
||
63 9.69156816
|
||
64 9.69156816
|
||
65 9.70232362
|
||
66 9.71136249
|
||
67 9.71136249
|
||
68 9.76213569
|
||
69 22.20878823
|
||
70 22.68473553
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02796760
|
||
2 0.07274610
|
||
3 0.35986737
|
||
4 0.36111752
|
||
5 0.46710747
|
||
6 0.52738436
|
||
7 0.52738436
|
||
8 0.56232788
|
||
9 0.56232788
|
||
10 0.69018691
|
||
11 1.19403631
|
||
12 1.24592256
|
||
13 1.83392510
|
||
14 1.87243217
|
||
15 1.87243217
|
||
16 1.91701748
|
||
17 1.91701748
|
||
18 1.98323431
|
||
19 2.11150190
|
||
20 2.11150190
|
||
21 2.11311870
|
||
22 2.11311870
|
||
23 2.11339576
|
||
24 2.11339576
|
||
25 2.11682095
|
||
26 2.11707737
|
||
27 2.11707737
|
||
28 2.22366120
|
||
29 3.10147175
|
||
30 3.17093296
|
||
31 4.46015437
|
||
32 4.46015437
|
||
33 4.46490215
|
||
34 4.50111494
|
||
35 4.50111494
|
||
36 4.61581204
|
||
37 6.08723550
|
||
38 6.08723550
|
||
39 6.08723873
|
||
40 6.08723873
|
||
41 6.08723897
|
||
42 6.08723897
|
||
43 6.08724350
|
||
44 6.08724350
|
||
45 6.08729020
|
||
46 6.08729020
|
||
47 6.08729026
|
||
48 6.08729026
|
||
49 6.08798020
|
||
50 6.08912020
|
||
51 8.16138239
|
||
52 8.16439863
|
||
53 8.16439863
|
||
54 8.16573241
|
||
55 8.16573241
|
||
56 8.16588541
|
||
57 8.16588541
|
||
58 8.16743281
|
||
59 8.16743281
|
||
60 8.18840807
|
||
61 9.67928855
|
||
62 9.72809341
|
||
63 9.73484681
|
||
64 9.73484681
|
||
65 9.74604056
|
||
66 9.75441898
|
||
67 9.75441898
|
||
68 9.80459161
|
||
69 22.22082363
|
||
70 22.69689563
|
||
|
||
Total CPU time for UHF = 1.271 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.591 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 | 0.743823 | 20.240465 |
|
||
| 2 | 0.752159 | 20.467291 |
|
||
| 3 | 0.793627 | 21.595702 |
|
||
| 4 | 0.801837 | 21.819103 |
|
||
| 5 | 0.913702 | 24.863092 |
|
||
| 6 | 0.945331 | 25.723769 |
|
||
| 7 | 0.966820 | 26.308502 |
|
||
| 8 | 0.966820 | 26.308502 |
|
||
| 9 | 0.978236 | 26.619148 |
|
||
| 10 | 0.978236 | 26.619148 |
|
||
| 11 | 1.046816 | 28.485307 |
|
||
| 12 | 1.046816 | 28.485307 |
|
||
| 13 | 1.049493 | 28.558161 |
|
||
| 14 | 1.049493 | 28.558161 |
|
||
| 15 | 1.150377 | 31.303347 |
|
||
| 16 | 1.166347 | 31.737906 |
|
||
| 17 | 1.610582 | 43.826177 |
|
||
| 18 | 1.621842 | 44.132571 |
|
||
| 19 | 1.704754 | 46.388713 |
|
||
| 20 | 1.715900 | 46.692021 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.927948 0.761037| 0.035106 -0.734379| 0.964246 0.983017| -13.894097 0.039130|
|
||
| 2| -13.288376 1.979522| 0.010350 -0.832919| 0.964236 0.980520| -13.278396 1.162828|
|
||
| 3| 6.438227 9.792490| -0.174907 -1.037865| 0.993324 0.968132| 6.264488 8.787700|
|
||
| 4| 7.096458 9.826508| -0.135467 -0.938724| 0.994924 0.970875| 6.961679 8.915125|
|
||
| 5| 10.948583 12.710642| -0.266492 -0.541962| 0.991030 0.979838| 10.684481 12.179606|
|
||
| 6| 12.564327 14.350859| -0.282653 -0.558686| 0.990801 0.979395| 12.284274 13.803685|
|
||
| 7| 12.564327 14.350859| -0.282653 -0.558686| 0.990801 0.979395| 12.284274 13.803685|
|
||
| 8| 13.471711 15.301721| -0.305950 -0.598785| 0.990051 0.977153| 13.168805 14.716617|
|
||
| 9| 13.471711 15.301721| -0.305950 -0.598785| 0.990051 0.977153| 13.168805 14.716617|
|
||
| 10| 16.901422 18.780943| -0.401434 -0.763397| 0.986261 0.958495| 16.505503 18.049230|
|
||
| 11| 29.909468 32.491383| -0.237851 0.808154| 0.652401 0.306524| 29.754294 32.739102|
|
||
| 12| 31.282283 33.903280| -0.546269 -0.529500| 0.719135 0.676926| 30.889441 33.544847|
|
||
| 13| 47.943342 49.903644| -0.858120 -1.010377| 0.772476 0.707918| 47.280465 49.188379|
|
||
| 14| 49.051318 50.951475| -0.811894 -0.995232| 0.947184 0.931288| 48.282304 50.024627|
|
||
| 15| 49.051318 50.951475| -0.811894 -0.995232| 0.947184 0.931288| 48.282304 50.024627|
|
||
| 16| 50.307545 52.164703| -0.898057 -1.103037| 0.944335 0.929081| 49.459480 51.139891|
|
||
| 17| 50.307545 52.164703| -0.898057 -1.103037| 0.944335 0.929081| 49.459480 51.139891|
|
||
| 18| 52.365449 53.966554| -0.777516 -0.969523| 0.840132 0.778926| 51.712233 53.211368|
|
||
| 19| 56.231400 57.456893| -0.556411 -0.643077| 0.925332 0.936738| 55.716535 56.854499|
|
||
| 20| 56.231400 57.456893| -0.556411 -0.643077| 0.925332 0.936738| 55.716535 56.854499|
|
||
| 21| 56.279500 57.500889| -0.565961 -0.666174| 0.955457 0.950681| 55.738748 56.867570|
|
||
| 22| 56.279500 57.500889| -0.565961 -0.666174| 0.955457 0.950681| 55.738748 56.867570|
|
||
| 23| 56.287372 57.508428| -0.562276 -0.662141| 0.955163 0.950348| 55.750307 56.879164|
|
||
| 24| 56.287372 57.508428| -0.562276 -0.662141| 0.955163 0.950348| 55.750307 56.879164|
|
||
| 25| 56.348703 57.601632| -0.541364 -0.728380| 0.789155 0.856560| 55.921482 56.977731|
|
||
| 26| 56.387985 57.608610| -0.519592 -0.627620| 0.921090 0.928816| 55.909394 57.025667|
|
||
| 27| 56.387985 57.608610| -0.519592 -0.627620| 0.921090 0.928816| 55.909394 57.025667|
|
||
| 28| 59.166198 60.508903| -0.785893 -0.855172| 0.863232 0.722086| 58.487791 59.891396|
|
||
| 29| 82.298255 84.395345| 0.495223 0.292419| 0.505657 0.548064| 82.548668 84.555609|
|
||
| 30| 84.252146 86.285481| 0.468074 0.388952| 0.411266 0.347976| 84.444649 86.420827|
|
||
| 31| 120.042132 121.366982| -0.677644 -0.705715| 0.789582 0.888914| 119.507076 120.739662|
|
||
| 32| 120.042132 121.366982| -0.677644 -0.705715| 0.789582 0.888914| 119.507076 120.739662|
|
||
| 33| 120.165769 121.496176| -0.536849 -0.553930| 0.769865 0.865763| 119.752468 121.016604|
|
||
| 34| 121.176523 122.481576| -0.716969 -0.766550| 0.844348 0.830574| 120.571152 121.844900|
|
||
| 35| 121.176523 122.481576| -0.716969 -0.766550| 0.844348 0.830574| 120.571152 121.844900|
|
||
| 36| 124.354044 125.602643| -0.748536 -0.813932| 0.924827 0.912456| 123.661778 124.859966|
|
||
| 37| 164.777197 165.642115| -0.763390 -0.801467| 0.958591 0.957247| 164.045418 164.874914|
|
||
| 38| 164.777197 165.642115| -0.763390 -0.801467| 0.958591 0.957247| 164.045418 164.874914|
|
||
| 39| 164.777416 165.642203| -0.765842 -0.804341| 0.959912 0.957776| 164.042275 164.871824|
|
||
| 40| 164.777416 165.642203| -0.765842 -0.804341| 0.959912 0.957776| 164.042275 164.871824|
|
||
| 41| 164.777469 165.642209| -0.765904 -0.804394| 0.959912 0.957777| 164.042269 164.871780|
|
||
| 42| 164.777469 165.642209| -0.765904 -0.804394| 0.959912 0.957777| 164.042269 164.871780|
|
||
| 43| 164.777741 165.642333| -0.763321 -0.801632| 0.959600 0.957480| 164.045259 164.874785|
|
||
| 44| 164.777741 165.642333| -0.763321 -0.801632| 0.959600 0.957480| 164.045259 164.874785|
|
||
| 45| 164.778734 165.643603| -0.767172 -0.805761| 0.960035 0.957904| 164.042222 164.871761|
|
||
| 46| 164.778734 165.643603| -0.767172 -0.805761| 0.960035 0.957904| 164.042222 164.871761|
|
||
| 47| 164.778736 165.643605| -0.767172 -0.805761| 0.960035 0.957904| 164.042224 164.871763|
|
||
| 48| 164.778736 165.643605| -0.767172 -0.805761| 0.960035 0.957904| 164.042224 164.871763|
|
||
| 49| 164.797372 165.662379| -0.760108 -0.798776| 0.957631 0.957036| 164.069469 164.897922|
|
||
| 50| 164.829361 165.693400| -0.763724 -0.800654| 0.957677 0.953552| 164.097960 164.929935|
|
||
| 51| 220.875647 222.082527| -2.116385 -2.235667| 0.733310 0.754149| 219.323682 220.396500|
|
||
| 52| 220.959333 222.164603| -2.200524 -2.295426| 0.863357 0.855206| 219.059496 220.201540|
|
||
| 53| 220.959333 222.164603| -2.200524 -2.295426| 0.863357 0.855206| 219.059496 220.201540|
|
||
| 54| 220.996246 222.200897| -2.233300 -2.328937| 0.865253 0.858281| 219.063875 220.202015|
|
||
| 55| 220.996246 222.200897| -2.233300 -2.328937| 0.865253 0.858281| 219.063875 220.202015|
|
||
| 56| 221.000497 222.205060| -2.233789 -2.329442| 0.865175 0.858199| 219.067878 220.205937|
|
||
| 57| 221.000497 222.205060| -2.233789 -2.329442| 0.865175 0.858199| 219.067878 220.205937|
|
||
| 58| 221.043183 222.247167| -2.211773 -2.306914| 0.863213 0.854721| 219.133951 220.275400|
|
||
| 59| 221.043183 222.247167| -2.211773 -2.306914| 0.863213 0.854721| 219.133951 220.275400|
|
||
| 60| 221.618212 222.817933| -2.260713 -2.357666| 0.846681 0.838893| 219.704110 220.840103|
|
||
| 61| 261.704038 263.386857| -2.719537 -2.859173| 0.869828 0.855207| 259.338510 260.941672|
|
||
| 62| 263.033299 264.714905| -2.674432 -2.924950| 0.589405 0.796177| 261.456976 262.386126|
|
||
| 63| 263.721002 264.898674| -1.687247 -1.753986| 0.928367 0.925262| 262.154618 263.275779|
|
||
| 64| 263.721002 264.898674| -1.687247 -1.753986| 0.928367 0.925262| 262.154618 263.275779|
|
||
| 65| 264.013673 265.203272| -1.681086 -1.753074| 0.898830 0.897907| 262.502662 263.629174|
|
||
| 66| 264.259634 265.431260| -1.727160 -1.795714| 0.923351 0.920247| 262.664859 263.778759|
|
||
| 67| 264.259634 265.431260| -1.727160 -1.795714| 0.923351 0.920247| 262.664859 263.778759|
|
||
| 68| 265.641243 266.796527| -1.766629 -1.837057| 0.883501 0.873423| 264.080424 265.191999|
|
||
| 69| 604.331910 604.659409| -0.822196 -0.825095| 0.973772 0.973565| 603.531278 603.856126|
|
||
| 70| 617.283095 617.613988| -1.530297 -1.549315| 0.896229 0.885569| 615.911598 616.241963|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.039130 eV
|
||
UG0W0 HOMO-LUMO gap : 0.039130 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027729 au
|
||
RPA@UG0W0 correlation energy: -0.028358 au
|
||
GM@UG0W0 total energy : -1.053656 au
|
||
GM@UG0W0 correlation energy: -0.054285 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.022453 | 0.610970 |
|
||
| 2 | 0.023945 | 0.651564 |
|
||
| 3 | 0.343454 | 9.345863 |
|
||
| 4 | 0.345004 | 9.388032 |
|
||
| 5 | 0.458797 | 12.484510 |
|
||
| 6 | 0.460726 | 12.536984 |
|
||
| 7 | 0.578094 | 15.730728 |
|
||
| 8 | 0.590115 | 16.057838 |
|
||
| 9 | 0.595855 | 16.214041 |
|
||
| 10 | 0.595855 | 16.214041 |
|
||
| 11 | 0.598442 | 16.284434 |
|
||
| 12 | 0.598442 | 16.284434 |
|
||
| 13 | 0.678264 | 18.456514 |
|
||
| 14 | 0.678511 | 18.463223 |
|
||
| 15 | 0.855947 | 23.291513 |
|
||
| 16 | 0.855947 | 23.291513 |
|
||
| 17 | 0.859009 | 23.374834 |
|
||
| 18 | 0.859009 | 23.374834 |
|
||
| 19 | 0.897086 | 24.410951 |
|
||
| 20 | 0.912769 | 24.837701 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.610970 eV f = 0.0000 <S**2> = 0.0035
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.593034
|
||
1A -> 4B = 0.261971
|
||
2A -> 1B = 0.696031
|
||
2A -> 3B = 0.296382
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.651564 eV f = 0.0000 <S**2> = 1.9968
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.648372
|
||
1A -> 3B = -0.283300
|
||
2A -> 2B = 0.644166
|
||
2A -> 4B = -0.277299
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.345863 eV f = 0.0000 <S**2> = 0.2339
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.733046
|
||
1A -> 5B = -0.136224
|
||
2A -> 2B = -0.652142
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.388032 eV f = 0.0000 <S**2> = 0.2561
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.670332
|
||
1A -> 4B = 0.145300
|
||
2A -> 1B = -0.697978
|
||
2A -> 3B = 0.151431
|
||
2A -> 5B = -0.129920
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.484510 eV f = 0.0000 <S**2> = 0.9915
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.189965
|
||
1A -> 3B = -0.608222
|
||
2A -> 2B = -0.372661
|
||
2A -> 4B = -0.653277
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.536984 eV f = 0.0000 <S**2> = 0.9570
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.420420
|
||
1A -> 4B = -0.564580
|
||
2A -> 1B = 0.153951
|
||
2A -> 3B = -0.672264
|
||
2A -> 5B = -0.106959
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.730728 eV f = 0.0000 <S**2> = 0.9078
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.124712
|
||
1A -> 4B = 0.287495
|
||
1A -> 10B = -0.371342
|
||
2A -> 3B = -0.313335
|
||
2A -> 5B = 0.811768
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.057838 eV f = 0.0000 <S**2> = 0.8953
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.380052
|
||
1A -> 5B = -0.767674
|
||
2A -> 2B = 0.128704
|
||
2A -> 4B = -0.282685
|
||
2A -> 10B = 0.403769
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.214041 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.623089
|
||
2A -> 6B = -0.773372
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.214041 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.623089
|
||
2A -> 7B = 0.773372
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.284434 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.711259
|
||
2A -> 8B = 0.684110
|
||
2A -> 9B = 0.118840
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.284434 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.711259
|
||
2A -> 8B = -0.118840
|
||
2A -> 9B = 0.684110
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.456514 eV f = 0.0000 <S**2> = 0.8956
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.703342
|
||
1A -> 10B = -0.102083
|
||
2A -> 3B = 0.567818
|
||
2A -> 5B = 0.405829
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.463223 eV f = 0.0000 <S**2> = 0.9010
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.617676
|
||
1A -> 5B = 0.442047
|
||
2A -> 4B = -0.627373
|
||
2A -> 10B = -0.150096
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.291513 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.696588
|
||
2A -> 8B = -0.715912
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.291513 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.696588
|
||
2A -> 9B = 0.715912
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.374834 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.764640
|
||
1A -> 9B = -0.133847
|
||
2A -> 6B = 0.626034
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.374834 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.133847
|
||
1A -> 9B = 0.764640
|
||
2A -> 7B = -0.626034
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.410951 eV f = 0.0000 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.430564
|
||
2A -> 10B = -0.896481
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.837701 eV f = 0.0000 <S**2> = 0.9937
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.917143
|
||
2A -> 5B = 0.382852
|
||
|
||
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 = -0.9993713181
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.469 seconds
|
||
|
||
Total CPU time for QuAcK = 17.266 seconds
|
||
|