2690 lines
191 KiB
Plaintext
2690 lines
191 KiB
Plaintext
|
210 significant shell pairs computed in 0.000093 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.428373 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 1
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Number of spin-down electron 1
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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 2.4566439631
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------------------
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Nuclear repulsion energy = 0.4070593928
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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
|
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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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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 = 1.139 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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|
----------------------------------------------------------
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|
| # | E(UHF) | Ex(UHF) | Conv |
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|
----------------------------------------------------------
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|
| 1 | -1.0037232466 | -0.5996547170 | 1.000000 |
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| 2 | -1.0420860342 | -0.5358135366 | 0.014676 |
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| 3 | -1.0438698610 | -0.5226856219 | 0.004716 |
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|
| 4 | -1.0440202408 | -0.5203246752 | 0.003087 |
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|
| 5 | -1.0440877457 | -0.5203402836 | 0.002886 |
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|
| 6 | -1.0441519738 | -0.5209243527 | 0.002887 |
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|
| 7 | -1.0442172248 | -0.5216710455 | 0.002924 |
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|
| 8 | -1.0442833506 | -0.5224836771 | 0.002942 |
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|
| 9 | -1.0443498817 | -0.5233364214 | 0.002947 |
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|
| 10 | -1.0444163013 | -0.5242200380 | 0.002938 |
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|
| 11 | -1.0444820770 | -0.5251289981 | 0.002918 |
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|
| 12 | -1.0445466774 | -0.5260583586 | 0.002885 |
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|
| 13 | -1.0446095890 | -0.5270030349 | 0.002841 |
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|
| 14 | -1.0446703314 | -0.5279576901 | 0.002785 |
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|
| 15 | -1.0447284726 | -0.5289167957 | 0.002719 |
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||
|
| 16 | -1.0447836411 | -0.5298747428 | 0.002642 |
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|
| 17 | -1.0448355359 | -0.5308259686 | 0.002556 |
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|
| 18 | -1.0448839317 | -0.5317650825 | 0.002463 |
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|
| 19 | -1.0449286819 | -0.5326869851 | 0.002363 |
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|
| 20 | -1.0449697172 | -0.5335869723 | 0.002258 |
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||
|
| 21 | -1.0450070405 | -0.5344608217 | 0.002148 |
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||
|
| 22 | -1.0450407206 | -0.5353048568 | 0.002036 |
|
||
|
| 23 | -1.0450708819 | -0.5361159895 | 0.001923 |
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||
|
| 24 | -1.0450976950 | -0.5368917398 | 0.001810 |
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||
|
| 25 | -1.0451213651 | -0.5376302347 | 0.001697 |
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||
|
| 26 | -1.0451421218 | -0.5383301885 | 0.001586 |
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||
|
| 27 | -1.0451602093 | -0.5389908689 | 0.001478 |
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||
|
| 28 | -1.0451758772 | -0.5396120500 | 0.001374 |
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||
|
| 29 | -1.0451893733 | -0.5401939584 | 0.001273 |
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||
|
| 30 | -1.0452009380 | -0.5407372139 | 0.001177 |
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||
|
| 31 | -1.0452107992 | -0.5412427684 | 0.001085 |
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||
|
| 32 | -1.0452191698 | -0.5417118460 | 0.000999 |
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||
|
| 33 | -1.0452262451 | -0.5421458853 | 0.000917 |
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|
| 34 | -1.0452322023 | -0.5425464861 | 0.000841 |
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|
| 35 | -1.0452372000 | -0.5429153610 | 0.000769 |
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||
|
| 36 | -1.0452413788 | -0.5432542932 | 0.000703 |
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|
| 37 | -1.0452448624 | -0.5435650994 | 0.000641 |
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||
|
| 38 | -1.0452477582 | -0.5438495988 | 0.000584 |
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||
|
| 39 | -1.0452501593 | -0.5441095881 | 0.000531 |
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||
|
| 40 | -1.0452521456 | -0.5443468206 | 0.000483 |
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||
|
| 41 | -1.0452537853 | -0.5445629906 | 0.000439 |
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||
|
| 42 | -1.0452551361 | -0.5447597215 | 0.000398 |
|
||
|
| 43 | -1.0452562471 | -0.5449385575 | 0.000361 |
|
||
|
| 44 | -1.0452571593 | -0.5451009583 | 0.000327 |
|
||
|
| 45 | -1.0452579072 | -0.5452482958 | 0.000296 |
|
||
|
| 46 | -1.0452585196 | -0.5453818533 | 0.000267 |
|
||
|
| 47 | -1.0452590204 | -0.5455028263 | 0.000242 |
|
||
|
| 48 | -1.0452594296 | -0.5456123241 | 0.000218 |
|
||
|
| 49 | -1.0452597635 | -0.5457113724 | 0.000197 |
|
||
|
| 50 | -1.0452600358 | -0.5458009174 | 0.000178 |
|
||
|
| 51 | -1.0452602577 | -0.5458818290 | 0.000161 |
|
||
|
| 52 | -1.0452604383 | -0.5459549055 | 0.000145 |
|
||
|
| 53 | -1.0452605853 | -0.5460208778 | 0.000131 |
|
||
|
| 54 | -1.0452607048 | -0.5460804139 | 0.000118 |
|
||
|
| 55 | -1.0452608019 | -0.5461341232 | 0.000106 |
|
||
|
| 56 | -1.0452608808 | -0.5461825611 | 0.000096 |
|
||
|
| 57 | -1.0452609449 | -0.5462262328 | 0.000086 |
|
||
|
| 58 | -1.0452609969 | -0.5462655972 | 0.000078 |
|
||
|
| 59 | -1.0452610391 | -0.5463010713 | 0.000070 |
|
||
|
| 60 | -1.0452610733 | -0.5463330329 | 0.000063 |
|
||
|
| 61 | -1.0452611011 | -0.5463618245 | 0.000057 |
|
||
|
| 62 | -1.0452611236 | -0.5463877562 | 0.000051 |
|
||
|
| 63 | -1.0452611418 | -0.5464111087 | 0.000046 |
|
||
|
| 64 | -1.0452611566 | -0.5464321356 | 0.000041 |
|
||
|
| 65 | -1.0452611685 | -0.5464510663 | 0.000037 |
|
||
|
| 66 | -1.0452611782 | -0.5464681078 | 0.000034 |
|
||
|
| 67 | -1.0452611861 | -0.5464834472 | 0.000030 |
|
||
|
| 68 | -1.0452611924 | -0.5464972532 | 0.000027 |
|
||
|
| 69 | -1.0452611976 | -0.5465096783 | 0.000024 |
|
||
|
| 70 | -1.0452612018 | -0.5465208596 | 0.000022 |
|
||
|
| 71 | -1.0452612051 | -0.5465309211 | 0.000020 |
|
||
|
| 72 | -1.0452612079 | -0.5465399743 | 0.000018 |
|
||
|
| 73 | -1.0452612101 | -0.5465481200 | 0.000016 |
|
||
|
| 74 | -1.0452612119 | -0.5465554486 | 0.000014 |
|
||
|
| 75 | -1.0452612133 | -0.5465620420 | 0.000013 |
|
||
|
| 76 | -1.0452612145 | -0.5465679736 | 0.000012 |
|
||
|
| 77 | -1.0452612154 | -0.5465733097 | 0.000010 |
|
||
|
| 78 | -1.0452612162 | -0.5465781099 | 0.000009 |
|
||
|
| 79 | -1.0452612168 | -0.5465824279 | 0.000008 |
|
||
|
| 80 | -1.0452612173 | -0.5465863121 | 0.000008 |
|
||
|
| 81 | -1.0452612177 | -0.5465898060 | 0.000007 |
|
||
|
| 82 | -1.0452612181 | -0.5465929486 | 0.000006 |
|
||
|
| 83 | -1.0452612183 | -0.5465957754 | 0.000006 |
|
||
|
| 84 | -1.0452612185 | -0.5465983179 | 0.000005 |
|
||
|
| 85 | -1.0452612187 | -0.5466006048 | 0.000004 |
|
||
|
| 86 | -1.0452612188 | -0.5466026617 | 0.000004 |
|
||
|
| 87 | -1.0452612190 | -0.5466045118 | 0.000004 |
|
||
|
| 88 | -1.0452612191 | -0.5466061757 | 0.000003 |
|
||
|
| 89 | -1.0452612191 | -0.5466076722 | 0.000003 |
|
||
|
| 90 | -1.0452612192 | -0.5466090182 | 0.000003 |
|
||
|
| 91 | -1.0452612192 | -0.5466102288 | 0.000002 |
|
||
|
| 92 | -1.0452612193 | -0.5466113176 | 0.000002 |
|
||
|
| 93 | -1.0452612193 | -0.5466122968 | 0.000002 |
|
||
|
| 94 | -1.0452612193 | -0.5466131775 | 0.000002 |
|
||
|
| 95 | -1.0452612194 | -0.5466139695 | 0.000002 |
|
||
|
| 96 | -1.0452612194 | -0.5466146819 | 0.000001 |
|
||
|
| 97 | -1.0452612194 | -0.5466153225 | 0.000001 |
|
||
|
| 98 | -1.0452612194 | -0.5466158987 | 0.000001 |
|
||
|
| 99 | -1.0452612194 | -0.5466164169 | 0.000001 |
|
||
|
| 100 | -1.0452612194 | -0.5466168829 | 0.000001 |
|
||
|
| 101 | -1.0452612194 | -0.5466173021 | 0.000001 |
|
||
|
| 102 | -1.0452612194 | -0.5466176790 | 0.000001 |
|
||
|
| 103 | -1.0452612194 | -0.5466180180 | 0.000001 |
|
||
|
| 104 | -1.0452612194 | -0.5466183229 | 0.000001 |
|
||
|
| 105 | -1.0452612194 | -0.5466185971 | 0.000001 |
|
||
|
| 106 | -1.0452612194 | -0.5466188437 | 0.000000 |
|
||
|
| 107 | -1.0452612194 | -0.5466190654 | 0.000000 |
|
||
|
| 108 | -1.0452612194 | -0.5466192649 | 0.000000 |
|
||
|
| 109 | -1.0452612194 | -0.5466194442 | 0.000000 |
|
||
|
| 110 | -1.0452612194 | -0.5466196055 | 0.000000 |
|
||
|
| 111 | -1.0452612194 | -0.5466197506 | 0.000000 |
|
||
|
| 112 | -1.0452612194 | -0.5466198811 | 0.000000 |
|
||
|
| 113 | -1.0452612194 | -0.5466199984 | 0.000000 |
|
||
|
| 114 | -1.0452612194 | -0.5466201039 | 0.000000 |
|
||
|
| 115 | -1.0452612194 | -0.5466201988 | 0.000000 |
|
||
|
| 116 | -1.0452612194 | -0.5466202842 | 0.000000 |
|
||
|
| 117 | -1.0452612194 | -0.5466203609 | 0.000000 |
|
||
|
| 118 | -1.0452612194 | -0.5466204300 | 0.000000 |
|
||
|
| 119 | -1.0452612194 | -0.5466204920 | 0.000000 |
|
||
|
| 120 | -1.0452612194 | -0.5466205479 | 0.000000 |
|
||
|
| 121 | -1.0452612194 | -0.5466205981 | 0.000000 |
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
||
|
One-electron energy: -1.9296630120 au
|
||
|
One-electron a energy: -0.9648315060 au
|
||
|
One-electron b energy: -0.9648315060 au
|
||
|
Kinetic energy: 0.8470267978 au
|
||
|
Kinetic a energy: 0.4235133989 au
|
||
|
Kinetic b energy: 0.4235133989 au
|
||
|
Potential energy: -2.7766898098 au
|
||
|
Potential a energy: -1.3883449049 au
|
||
|
Potential b energy: -1.3883449049 au
|
||
|
-------------------------------------------------
|
||
|
Two-electron energy: 0.4773423997 au
|
||
|
Two-electron aa energy: 0.0000000000 au
|
||
|
Two-electron ab energy: 0.4773423997 au
|
||
|
Two-electron bb energy: 0.0000000000 au
|
||
|
Hartree energy: 1.0239629978 au
|
||
|
Hartree aa energy: 0.2733102990 au
|
||
|
Hartree ab energy: 0.4773423997 au
|
||
|
Hartree bb energy: 0.2733102990 au
|
||
|
Exchange energy: -0.5466205981 au
|
||
|
Exchange a energy: -0.2733102990 au
|
||
|
Exchange b energy: -0.2733102990 au
|
||
|
-------------------------------------------------
|
||
|
Electronic energy: -1.4523206123 au
|
||
|
Nuclear repulsion: 0.4070593928 au
|
||
|
UHF energy: -1.0452612194 au
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO a energy: -13.265254 eV
|
||
|
UHF LUMO a energy: 1.988416 eV
|
||
|
UHF HOMOa-LUMOa gap: 15.253670 eV
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO b energy: -13.265254 eV
|
||
|
UHF LUMO b energy: 1.988416 eV
|
||
|
UHF HOMOb-LUMOb gap : 15.253670 eV
|
||
|
-------------------------------------------------
|
||
|
S (exact) : 1.000000
|
||
|
S : 1.380160
|
||
|
<S**2> (exact) : 0.000000
|
||
|
<S**2> : 0.226210
|
||
|
-------------------------------------------------
|
||
|
Dipole moment (Debye)
|
||
|
X Y Z Tot.
|
||
|
0.000000 0.000000 0.000000 0.000000
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-up orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 -0.84673795 0.43146703 -0.09575267 0.17547157 0.00000000
|
||
|
2 0.01724331 0.02852507 -0.22650425 -0.17190748 0.00000000
|
||
|
3 0.03192149 -0.30047706 2.10358024 1.57732336 0.00000000
|
||
|
4 0.00826124 1.01976222 -1.67111998 -2.12121645 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50238773
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01101528
|
||
|
7 -0.00423206 0.02059680 0.02230252 -0.15759933 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.80965974
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03967835
|
||
|
10 0.00674785 -0.09796973 -0.07054561 0.56877595 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.97559420
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02139074
|
||
|
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64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29011573
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66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29616056
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.01422371
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68 0.00235558 0.02151689 -0.03827840 -0.07572742 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00649358
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70 0.00604884 0.04958386 -0.09965855 -0.17413435 0.00000000
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6 7 8 9 10
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1 0.00000000 0.18932070 0.00000000 0.00000000 -0.56162327
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2 0.00000000 0.07169247 0.00000000 0.00000000 0.14827753
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7 0.00000000 0.57606830 0.00000000 0.00000000 -0.68269316
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8 0.03967835 0.00000000 2.11803631 0.19454166 0.00000000
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9 1.80965974 0.00000000 -0.19454166 2.11803631 0.00000000
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10 0.00000000 -2.06788672 0.00000000 0.00000000 2.57723215
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11 -0.02139074 0.00000000 -1.37000240 -0.12583473 0.00000000
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12 -0.97559420 0.00000000 0.12583473 -1.37000240 0.00000000
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13 0.00000000 1.19618786 0.00000000 0.00000000 -3.20284550
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14 0.00000000 0.00610861 0.00000000 0.00000000 -0.01642473
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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18 -0.00370428 0.00000000 -0.00030675 0.00333974 0.00000000
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19 0.00000000 0.01746585 0.00000000 0.00000000 0.02862574
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20 0.00000000 0.08562320 0.00000000 0.00000000 0.06495283
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00028122 0.00000000 -0.00880853 -0.00080906 0.00000000
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23 0.00000000 0.08562320 0.00000000 0.00000000 0.06495283
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24 0.01282599 0.00000000 0.00080906 -0.00880853 0.00000000
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25 0.00000000 0.09104883 0.00000000 0.00000000 -0.19593066
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26 -0.01599369 0.00000000 -0.84199132 -0.07733691 0.00000000
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27 -0.32621738 0.00000000 0.03458612 -0.37654997 0.00000000
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28 0.00000000 0.36748500 0.00000000 0.00000000 -0.43505328
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29 -0.00715260 0.00000000 -0.37654997 -0.03458612 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.00728125 0.00000000 -0.37446628 -0.03439473 0.00000000
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32 -0.72944424 0.00000000 0.07733691 -0.84199132 0.00000000
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33 0.00000000 0.36748500 0.00000000 0.00000000 -0.43505328
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34 -0.33208492 0.00000000 0.03439473 -0.37446628 0.00000000
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35 0.00000000 0.83439617 0.00000000 0.00000000 -1.01316541
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36 0.00000000 0.14200019 0.00000000 0.00000000 0.37683086
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37 0.00000000 0.09687905 0.00000000 0.00000000 -0.25809201
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38 0.00000000 -1.23855478 0.00000000 0.00000000 2.39070994
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39 0.00000000 0.40777471 0.00000000 0.00000000 1.00280959
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40 -0.00977974 0.00000000 0.66446215 0.06103086 0.00000000
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41 -0.44603691 0.00000000 -0.06103086 0.66446215 0.00000000
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42 0.00000000 -0.56321331 0.00000000 0.00000000 -0.74389879
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43 0.03537091 0.00000000 -2.42775271 -0.22298911 0.00000000
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44 1.61320491 0.00000000 0.22298911 -2.42775271 0.00000000
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45 0.00000000 2.02625348 0.00000000 0.00000000 2.80591275
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46 -0.01790823 0.00000000 1.49993322 0.13776888 0.00000000
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47 -0.81676290 0.00000000 -0.13776888 1.49993322 0.00000000
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48 0.00000000 -1.08078314 0.00000000 0.00000000 -3.29178897
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49 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00008927 0.00000000 0.00314913 0.00028925 0.00000000
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52 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126
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53 0.00407139 0.00000000 -0.00028925 0.00314913 0.00000000
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54 0.00000000 0.01917107 0.00000000 0.00000000 -0.03172564
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55 0.00000000 0.10153943 0.00000000 0.00000000 -0.13668182
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.00031206 0.00000000 -0.01038472 -0.00095384 0.00000000
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58 0.00000000 0.10153943 0.00000000 0.00000000 -0.13668182
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59 -0.01423231 0.00000000 0.00095384 -0.01038472 0.00000000
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60 0.00000000 0.10062283 0.00000000 0.00000000 0.13162224
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61 -0.01422371 0.00000000 0.96396396 0.08854010 0.00000000
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62 -0.29011573 0.00000000 -0.03959634 0.43109779 0.00000000
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63 0.00000000 -0.35962333 0.00000000 0.00000000 -0.47337182
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64 -0.00636104 0.00000000 0.43109779 0.03959634 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.00649358 0.00000000 0.42990170 0.03948648 0.00000000
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67 -0.64871849 0.00000000 -0.08854010 0.96396396 0.00000000
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68 0.00000000 -0.35962333 0.00000000 0.00000000 -0.47337182
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69 -0.29616056 0.00000000 -0.03948648 0.42990170 0.00000000
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70 0.00000000 -0.81631390 0.00000000 0.00000000 -1.10373309
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11 12 13 14 15
|
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1 -2.31998176 1.44378526 0.00000000 0.00000000 0.46135972
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2 -1.23988747 1.03463029 0.00000000 0.00000000 0.11818137
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3 6.03530297 -5.71016426 0.00000000 0.00000000 -0.96047172
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4 -0.46400089 0.73378272 0.00000000 0.00000000 0.09555830
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5 0.00000000 0.00000000 -1.40662408 0.55604359 0.00000000
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6 0.00000000 0.00000000 0.55604359 1.40662408 0.00000000
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7 0.27145942 0.03850025 0.00000000 0.00000000 1.48033332
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8 0.00000000 0.00000000 5.33840972 -2.11029267 0.00000000
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9 0.00000000 0.00000000 -2.11029267 -5.33840972 0.00000000
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10 -1.03556377 -0.13838183 0.00000000 0.00000000 -5.63153438
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11 0.00000000 0.00000000 -1.00417212 0.39695287 0.00000000
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12 0.00000000 0.00000000 0.39695287 1.00417212 0.00000000
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13 0.69572486 -1.28819508 0.00000000 0.00000000 1.29471102
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14 -0.04839749 0.01784173 0.00000000 0.00000000 0.00499256
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.02718161 0.01074499 0.00000000
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17 -0.04839749 0.01784173 0.00000000 0.00000000 0.00499256
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18 0.00000000 0.00000000 0.01074499 0.02718161 0.00000000
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19 -0.04998042 0.04427509 0.00000000 0.00000000 0.03156684
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20 -0.86662478 0.65019113 0.00000000 0.00000000 0.11016913
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.19060079 -0.07534518 0.00000000
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23 -0.86662478 0.65019113 0.00000000 0.00000000 0.11016913
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24 0.00000000 0.00000000 -0.07534518 -0.19060079 0.00000000
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25 -0.81459483 0.46312809 0.00000000 0.00000000 0.13758046
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26 0.00000000 0.00000000 -2.07441626 0.82002425 0.00000000
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27 0.00000000 0.00000000 0.36672599 0.92770716 0.00000000
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28 0.16367289 0.02721037 0.00000000 0.00000000 0.96095862
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29 0.00000000 0.00000000 -0.92770716 0.36672599 0.00000000
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||
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.94807353 0.37477689 0.00000000
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32 0.00000000 0.00000000 0.82002425 2.07441626 0.00000000
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33 0.16367289 0.02721037 0.00000000 0.00000000 0.96095862
|
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34 0.00000000 0.00000000 0.37477689 0.94807353 0.00000000
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35 0.41108571 0.06953274 0.00000000 0.00000000 2.19029034
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36 -1.54117334 -2.34200503 0.00000000 0.00000000 0.51480519
|
||
|
37 -0.64205761 -1.45636780 0.00000000 0.00000000 0.15414410
|
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|
38 2.70536062 7.67539133 0.00000000 0.00000000 -1.15750521
|
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39 -0.14552711 -0.84099263 0.00000000 0.00000000 0.06211131
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40 0.00000000 0.00000000 -1.24289905 0.49132249 0.00000000
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41 0.00000000 0.00000000 0.49132249 1.24289905 0.00000000
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42 -0.17765447 -0.09322302 0.00000000 0.00000000 -1.43113757
|
||
|
43 0.00000000 0.00000000 4.70210359 -1.85875855 0.00000000
|
||
|
44 0.00000000 0.00000000 -1.85875855 -4.70210359 0.00000000
|
||
|
45 0.67313506 0.36549734 0.00000000 0.00000000 5.42105647
|
||
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46 0.00000000 0.00000000 -0.84247900 0.33303500 0.00000000
|
||
|
47 0.00000000 0.00000000 0.33303500 0.84247900 0.00000000
|
||
|
48 0.27345209 -1.41378848 0.00000000 0.00000000 -1.15263737
|
||
|
49 -0.03791321 -0.03834315 0.00000000 0.00000000 0.00464530
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|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.02801685 -0.01107516 0.00000000
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52 -0.03791321 -0.03834315 0.00000000 0.00000000 0.00464530
|
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|
53 0.00000000 0.00000000 -0.01107516 -0.02801685 0.00000000
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54 -0.02305596 -0.06161670 0.00000000 0.00000000 0.03498441
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55 -0.49585259 -0.97296970 0.00000000 0.00000000 0.13458322
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.19374593 0.07658847 0.00000000
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58 -0.49585259 -0.97296970 0.00000000 0.00000000 0.13458322
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59 0.00000000 0.00000000 0.07658847 0.19374593 0.00000000
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60 -0.55641670 -0.78561732 0.00000000 0.00000000 0.13394097
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61 0.00000000 0.00000000 -1.83293841 0.72456718 0.00000000
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62 0.00000000 0.00000000 0.32403629 0.81971498 0.00000000
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63 -0.10566178 -0.05326747 0.00000000 0.00000000 -0.92881801
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64 0.00000000 0.00000000 -0.81971498 0.32403629 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.84022905 0.33214558 0.00000000
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67 0.00000000 0.00000000 0.72456718 1.83293841 0.00000000
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68 -0.10566178 -0.05326747 0.00000000 0.00000000 -0.92881801
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69 0.00000000 0.00000000 0.33214558 0.84022905 0.00000000
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70 -0.27585770 -0.13045176 0.00000000 0.00000000 -2.11453321
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16 17 18 19 20
|
||
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 -1.56283183 0.52452741 -0.50652876
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6 0.00000000 0.00000000 -0.52452741 -1.56283183 0.04867709
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 5.95747725 -1.99948582 1.89455314
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9 0.00000000 0.00000000 1.99948582 5.95747725 -0.18206533
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 -1.36538890 0.45826037 -0.21265925
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12 0.00000000 0.00000000 -0.45826037 -1.36538890 0.02043642
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 -0.08973149 0.00010556 0.00000000 0.00000000 0.00000000
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15 0.00012190 0.10361300 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.02081339 -0.00698552 0.07929327
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17 0.08973149 -0.00010556 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00698552 0.02081339 -0.00762003
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.63807493 -0.00075066 0.00000000 0.00000000 0.00000000
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21 -0.00086679 -0.73678547 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.17097923 0.05738512 -0.61878948
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23 -0.63807493 0.00075066 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.05738512 -0.17097923 0.05946527
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 -2.29699529 0.77093194 -0.76351874
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27 0.00000000 0.00000000 -0.34477125 -1.02724752 0.03281370
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28 0.00452547 -0.00000532 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 -1.02724752 0.34477125 -0.34145596
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30 -0.00000615 -0.00522556 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -1.02166482 0.34289754 -0.30612590
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32 0.00000000 0.00000000 -0.77093194 -2.29699529 0.07337366
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33 -0.00452547 0.00000532 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 -0.34289754 -1.02166482 0.02941850
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 1.59189595 -0.53428209 -0.85481807
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|
41 0.00000000 0.00000000 0.53428209 1.59189595 0.08214746
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -6.05528043 2.03231114 3.21564697
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44 0.00000000 0.00000000 -2.03231114 -6.05528043 -0.30902159
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 1.39122234 -0.46693075 -0.49312080
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47 0.00000000 0.00000000 0.46693075 1.39122234 0.04738859
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26 27 28 29 30
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31 32 33 34 35
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42 2.93641216 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 -0.00198552 -0.00520754
|
||
|
63 0.03464037 -0.00196614 -0.08159964 0.00000000 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00520754 -0.00198552
|
||
|
65 -0.00050990 0.09422315 -0.00227031 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 -0.07156046 0.02728448
|
||
|
67 0.00000000 0.00000000 0.00000000 -0.00443977 -0.01164442
|
||
|
68 -0.03464037 0.00196614 0.08159964 0.00000000 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.02728448 0.07156046
|
||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
56 57 58 59 60
|
||
|
1 0.00000000 0.00000000 -0.45001058 4.65483291 -2.80398941
|
||
|
2 0.00000000 0.00000000 0.29989536 -0.69461641 1.25613789
|
||
|
3 0.00000000 0.00000000 2.30978845 -3.45536571 2.87809386
|
||
|
4 0.00000000 0.00000000 0.21304986 -1.20934513 0.58143700
|
||
|
5 0.18932886 0.25468468 0.00000000 0.00000000 0.00000000
|
||
|
6 0.25468468 -0.18932886 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.59829265 0.56336959 -3.96873717
|
||
|
8 -0.69674864 -0.93726440 0.00000000 0.00000000 0.00000000
|
||
|
9 -0.93726440 0.69674864 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 1.32323051 -2.15865257 15.91974265
|
||
|
11 -0.14196895 -0.19097625 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.19097625 0.14196895 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 1.59556723 -0.09249944 0.44454005
|
||
|
14 0.00000000 0.00000000 0.36213344 -0.57813199 0.17529169
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.49649220 0.66787997 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.36213344 -0.57813199 0.17529169
|
||
|
18 0.66787997 -0.49649220 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 -1.02955006 0.66954280 -0.13306111
|
||
|
20 0.00000000 0.00000000 -0.54357450 0.72335334 -0.35321837
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.55153648 -0.74192539 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 -0.54357450 0.72335334 -0.35321837
|
||
|
24 -0.74192539 0.55153648 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.61845490 -0.30777343 3.08833079
|
||
|
26 0.48850878 0.65714070 0.00000000 0.00000000 0.00000000
|
||
|
27 0.29388225 -0.21846777 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 -0.19641332 0.79236014 -3.61109888
|
||
|
29 0.21846777 0.29388225 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.16699636 -0.22464306 0.00000000 0.00000000 0.00000000
|
||
|
32 0.65714070 -0.48850878 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 -0.19641332 0.79236014 -3.61109888
|
||
|
34 -0.22464306 0.16699636 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.06253509 0.91819964 -5.68554464
|
||
|
36 0.00000000 0.00000000 0.34734493 4.31525662 3.02468108
|
||
|
37 0.00000000 0.00000000 -0.29067518 -0.60357194 -1.28348505
|
||
|
38 0.00000000 0.00000000 -2.22896269 -3.22407421 -3.04123376
|
||
|
39 0.00000000 0.00000000 -0.18636763 -1.13553877 -0.64005724
|
||
|
40 -0.18825147 -0.25323537 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.25323537 0.18825147 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -0.58955467 -0.39651848 -3.96873761
|
||
|
43 0.68933850 0.92729630 0.00000000 0.00000000 0.00000000
|
||
|
44 0.92729630 -0.68933850 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 1.31687824 1.44298231 15.86230222
|
||
|
46 0.14184143 0.19080471 0.00000000 0.00000000 0.00000000
|
||
|
47 0.19080471 -0.14184143 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 1.58664173 0.11733750 0.46394025
|
||
|
49 0.00000000 0.00000000 -0.34404818 -0.56877625 -0.20967797
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.53663579 0.72188102 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 -0.34404818 -0.56877625 -0.20967797
|
||
|
53 0.72188102 -0.53663579 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 1.00332043 0.70227605 0.17634415
|
||
|
55 0.00000000 0.00000000 0.52157034 0.70357327 0.39162538
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.56940879 -0.76596717 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 0.52157034 0.70357327 0.39162538
|
||
|
59 -0.76596717 0.56940879 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 -1.60380806 -0.23316135 -3.10889512
|
||
|
61 -0.48842048 -0.65702192 0.00000000 0.00000000 0.00000000
|
||
|
62 -0.29382913 0.21842828 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 -0.18467470 -0.62432863 -3.61147592
|
||
|
64 -0.21842828 -0.29382913 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.17288912 0.23256999 0.00000000 0.00000000 0.00000000
|
||
|
67 -0.65702192 0.48842048 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 -0.18467470 -0.62432863 -3.61147592
|
||
|
69 0.23256999 -0.17288912 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 0.05665558 -0.63893920 -5.64208717
|
||
|
61 62 63 64 65
|
||
|
1 0.00000000 0.00000000 -3.03961328 9.16416323 0.00000000
|
||
|
2 0.00000000 0.00000000 0.65655818 -1.38136960 0.00000000
|
||
|
3 0.00000000 0.00000000 1.84944772 -6.26392922 0.00000000
|
||
|
4 0.00000000 0.00000000 0.85034766 -2.30948324 0.00000000
|
||
|
5 0.64166581 -0.77304006 0.00000000 0.00000000 0.88132229
|
||
|
6 -0.77304006 -0.64166581 0.00000000 0.00000000 0.49444255
|
||
|
7 0.00000000 0.00000000 1.30494409 -1.93260329 0.00000000
|
||
|
8 -4.31232821 5.19523150 0.00000000 0.00000000 -5.51398102
|
||
|
9 5.19523150 4.31232821 0.00000000 0.00000000 -3.09347312
|
||
|
10 0.00000000 0.00000000 -7.20432668 6.91165616 0.00000000
|
||
|
11 0.30265189 -0.36461664 0.00000000 0.00000000 0.48977840
|
||
|
12 -0.36461664 -0.30265189 0.00000000 0.00000000 0.27477721
|
||
|
13 0.00000000 0.00000000 0.51406094 0.07772731 0.00000000
|
||
|
14 0.00000000 0.00000000 0.21039517 -0.48102860 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00471533 -0.00568074 0.00000000 0.00000000 -0.02609286
|
||
|
17 0.00000000 0.00000000 0.21039517 -0.48102860 0.00000000
|
||
|
18 -0.00568074 -0.00471533 0.00000000 0.00000000 -0.01463871
|
||
|
19 0.00000000 0.00000000 0.16007090 -0.48706570 0.00000000
|
||
|
20 0.00000000 0.00000000 -0.17547219 0.62998460 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00918204 -0.01106196 0.00000000 0.00000000 0.01944888
|
||
|
23 0.00000000 0.00000000 -0.17547219 0.62998460 0.00000000
|
||
|
24 -0.01106196 -0.00918204 0.00000000 0.00000000 0.01091128
|
||
|
25 0.00000000 0.00000000 -0.29833126 2.35883557 0.00000000
|
||
|
26 2.44347749 -2.94375349 0.00000000 0.00000000 3.01791069
|
||
|
27 -1.31648658 -1.09275636 0.00000000 0.00000000 0.75718580
|
||
|
28 0.00000000 0.00000000 1.89567947 -1.45326306 0.00000000
|
||
|
29 1.09275636 -1.31648658 0.00000000 0.00000000 1.34965069
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 1.07214948 -1.29166067 0.00000000 0.00000000 1.39883738
|
||
|
32 -2.94375349 -2.44347749 0.00000000 0.00000000 1.69311892
|
||
|
33 0.00000000 0.00000000 1.89567947 -1.45326306 0.00000000
|
||
|
34 -1.29166067 -1.07214948 0.00000000 0.00000000 0.78478069
|
||
|
35 0.00000000 0.00000000 3.75513734 -2.14073877 0.00000000
|
||
|
36 0.00000000 0.00000000 -1.70124570 -8.84558870 0.00000000
|
||
|
37 0.00000000 0.00000000 0.44399291 1.28449739 0.00000000
|
||
|
38 0.00000000 0.00000000 0.91792795 6.05072312 0.00000000
|
||
|
39 0.00000000 0.00000000 0.51274086 2.22891914 0.00000000
|
||
|
40 0.52823156 -0.63638135 0.00000000 0.00000000 -1.00234842
|
||
|
41 -0.63638135 -0.52823156 0.00000000 0.00000000 -0.56234105
|
||
|
42 0.00000000 0.00000000 -1.09869721 -2.08089697 0.00000000
|
||
|
43 -3.61195148 4.35146008 0.00000000 0.00000000 6.35433424
|
||
|
44 4.35146008 3.61195148 0.00000000 0.00000000 3.56493105
|
||
|
45 0.00000000 0.00000000 6.45371374 7.88243532 0.00000000
|
||
|
46 0.24096875 -0.29030453 0.00000000 0.00000000 -0.54719110
|
||
|
47 -0.29030453 -0.24096875 0.00000000 0.00000000 -0.30698708
|
||
|
48 0.00000000 0.00000000 -0.50261205 -0.01163712 0.00000000
|
||
|
49 0.00000000 0.00000000 0.13757976 0.50416367 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00809972 0.00975805 0.00000000 0.00000000 -0.02509256
|
||
|
52 0.00000000 0.00000000 0.13757976 0.50416367 0.00000000
|
||
|
53 0.00975805 0.00809972 0.00000000 0.00000000 -0.01407751
|
||
|
54 0.00000000 0.00000000 0.08763770 0.42442202 0.00000000
|
||
|
55 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.00614907 0.00740803 0.00000000 0.00000000 0.02119915
|
||
|
58 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
|
||
|
59 0.00740803 0.00614907 0.00000000 0.00000000 0.01189322
|
||
|
60 0.00000000 0.00000000 -0.04260397 -2.30247559 0.00000000
|
||
|
61 2.06007013 -2.48184756 0.00000000 0.00000000 -3.49632021
|
||
|
62 -1.10991597 -0.92129137 0.00000000 0.00000000 -0.87721748
|
||
|
63 0.00000000 0.00000000 -1.74185974 -1.69226470 0.00000000
|
||
|
64 0.92129137 -1.10991597 0.00000000 0.00000000 -1.56360193
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.89433114 -1.07743592 0.00000000 0.00000000 -1.60792501
|
||
|
67 -2.48184756 -2.06007013 0.00000000 0.00000000 -1.96151792
|
||
|
68 0.00000000 0.00000000 -1.74185974 -1.69226470 0.00000000
|
||
|
69 -1.07743592 -0.89433114 0.00000000 0.00000000 -0.90208377
|
||
|
70 0.00000000 0.00000000 -3.49822314 -2.67773949 0.00000000
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 8.68261799 -0.61764390 -54.61371554 -57.35203284
|
||
|
2 0.00000000 -2.19758161 0.24135099 26.59928014 27.38708960
|
||
|
3 0.00000000 -5.46491852 -0.16035408 31.95308246 34.77687830
|
||
|
4 0.00000000 -2.36027461 -0.09399226 15.47746573 15.88811044
|
||
|
5 0.49444255 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 -0.88132229 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 -0.07798916 0.96087559 0.11327300 0.64000853
|
||
|
8 -3.09347312 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 5.51398102 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 -0.68852693 -0.95998176 -0.20784536 -2.70410799
|
||
|
11 0.27477721 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.48977840 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.17937408 -1.19520354 -0.05215486 0.60884810
|
||
|
14 0.00000000 -0.14813451 -0.09192633 -3.53060355 -3.67540773
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.01463871 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 -0.14813451 -0.09192633 -3.53060355 -3.67540773
|
||
|
18 0.02609286 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 -0.79183091 -0.30887022 -3.52403462 -3.58994765
|
||
|
20 0.00000000 0.34995023 -0.04350219 -3.27417378 -3.56417335
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.01091128 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.34995023 -0.04350219 -3.27417378 -3.56417335
|
||
|
24 -0.01944888 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.79369448 -2.18336346 -3.31301185 -3.64960262
|
||
|
26 1.69311892 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 -1.34965069 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 -0.01084235 0.18208891 0.15467329 0.46519342
|
||
|
29 0.75718580 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.78478069 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 -3.01791069 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 -0.01084235 0.18208891 0.15467329 0.46519342
|
||
|
34 -1.39883738 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.52662623 -1.57929925 0.03500397 1.35742867
|
||
|
36 0.00000000 9.44128324 0.59160058 -54.40909182 57.54836276
|
||
|
37 0.00000000 -2.31368415 -0.23430385 26.50121117 -27.48228072
|
||
|
38 0.00000000 -5.97393594 0.17513697 31.82864798 -34.89147484
|
||
|
39 0.00000000 -2.55116227 0.10145987 15.42081751 -15.94378896
|
||
|
40 -0.56234105 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 1.00234842 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.20618518 0.95276958 -0.11105816 0.64029036
|
||
|
43 3.56493105 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 -6.35433424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.23335267 -0.89742538 0.19827968 -2.70448929
|
||
|
46 -0.30698708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.54719110 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 -0.18759647 -1.19950290 0.05444636 0.60860590
|
||
|
49 0.00000000 -0.18854594 0.09265957 -3.51739267 3.68797239
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.01407751 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 -0.18854594 0.09265957 -3.51739267 3.68797239
|
||
|
53 0.02509256 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 -0.83587455 0.31064443 -3.51115300 3.60242976
|
||
|
55 0.00000000 0.39864533 0.04258889 -3.26129154 3.57576878
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.01189322 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.39864533 0.04258889 -3.26129154 3.57576878
|
||
|
59 -0.02119915 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.95973120 2.18141799 -3.30006751 3.66139125
|
||
|
61 -1.96151792 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 1.56360193 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.10531732 0.16551799 -0.15304214 0.46566727
|
||
|
64 -0.87721748 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -0.90208377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
67 3.49632021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.10531732 0.16551799 -0.15304214 0.46566727
|
||
|
69 1.60792501 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 -0.38552762 -1.61436337 -0.02997380 1.35739915
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-down orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 0.44300179 -0.66770398 -0.10375786 -0.17411385 0.00000000
|
||
|
2 -0.02669024 -0.03286649 -0.16511832 0.30004137 0.00000000
|
||
|
3 -0.07014116 0.63638851 1.40287865 -2.38636794 0.00000000
|
||
|
4 -0.04688952 -1.28769546 -0.59456504 2.53183472 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07792587
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.43928593
|
||
|
7 0.00585178 -0.03105119 0.06561306 0.11612306 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.28183855
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.58878828
|
||
|
10 -0.00565346 0.12706708 -0.23399218 -0.42806168 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.14269438
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.80440080
|
||
|
13 0.02489369 -0.03579592 0.09785877 0.24616983 0.00000000
|
||
|
14 0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00071130
|
||
|
17 0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00400977
|
||
|
19 0.00175488 -0.00629169 -0.01176932 0.01594997 0.00000000
|
||
|
20 0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000
|
||
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70 -0.00532964 -0.03614330 -0.03372100 0.23496292 0.00000000
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6 7 8 9 10
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9 -0.28183855 0.00000000 2.30921926 0.78180163 0.00000000
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10 0.00000000 -2.02625348 0.00000000 0.00000000 2.80591275
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11 0.80440080 0.00000000 -0.48301881 1.42669995 0.00000000
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13 0.00000000 1.08078314 0.00000000 0.00000000 -3.29178897
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19 0.00000000 0.01917107 0.00000000 0.00000000 0.03172564
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20 0.00000000 0.10153943 0.00000000 0.00000000 0.13668182
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.05068531 0.00000000 -0.41004972 -0.13882508 0.00000000
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28 0.00000000 0.35962333 0.00000000 0.00000000 -0.47337182
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29 0.28572469 0.00000000 -0.13882508 0.41004972 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.29167803 0.00000000 -0.13843990 0.40891203 0.00000000
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32 0.11333581 0.00000000 -0.91689905 -0.31042231 0.00000000
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33 0.00000000 0.35962333 0.00000000 0.00000000 -0.47337182
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34 0.05174139 0.00000000 -0.40891203 -0.13843990 0.00000000
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35 0.00000000 0.81631390 0.00000000 0.00000000 -1.10373309
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36 0.00000000 0.18932070 0.00000000 0.00000000 0.56162327
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37 0.00000000 0.07169247 0.00000000 0.00000000 -0.14827753
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38 0.00000000 -1.03224799 0.00000000 0.00000000 1.92926097
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39 0.00000000 0.37533976 0.00000000 0.00000000 1.04676280
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40 0.49478386 0.00000000 0.18717653 -0.55286613 0.00000000
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41 0.08777077 0.00000000 0.55286613 0.18717653 0.00000000
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42 0.00000000 -0.57606830 0.00000000 0.00000000 -0.68269316
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43 -1.78226967 0.00000000 -0.68206462 2.01462456 0.00000000
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44 -0.31616063 0.00000000 -2.01462456 -0.68206462 0.00000000
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45 0.00000000 2.06788672 0.00000000 0.00000000 2.57723215
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46 0.96082812 0.00000000 0.44117760 -1.30311292 0.00000000
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47 0.17044335 0.00000000 1.30311292 0.44117760 0.00000000
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48 0.00000000 -1.19618786 0.00000000 0.00000000 -3.20284550
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49 0.00000000 0.00610861 0.00000000 0.00000000 0.01642473
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.00364822 0.00000000 0.00107549 -0.00317668 0.00000000
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52 0.00000000 0.00610861 0.00000000 0.00000000 0.01642473
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53 -0.00064716 0.00000000 0.00317668 0.00107549 0.00000000
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54 0.00000000 0.01746585 0.00000000 0.00000000 -0.02862574
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55 0.00000000 0.08562320 0.00000000 0.00000000 -0.06495283
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.01263186 0.00000000 -0.00283658 0.00837846 0.00000000
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58 0.00000000 0.08562320 0.00000000 0.00000000 -0.06495283
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59 0.00224079 0.00000000 -0.00837846 -0.00283658 0.00000000
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60 0.00000000 0.09104883 0.00000000 0.00000000 0.19593066
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61 0.71840375 0.00000000 0.27114384 -0.80088164 0.00000000
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62 0.05699253 0.00000000 0.35816516 0.12125921 0.00000000
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63 0.00000000 -0.36748500 0.00000000 0.00000000 -0.43505328
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64 0.32127992 0.00000000 0.12125921 -0.35816516 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.32705866 0.00000000 0.12058821 -0.35618320 0.00000000
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67 0.12743918 0.00000000 0.80088164 0.27114384 0.00000000
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68 0.00000000 -0.36748500 0.00000000 0.00000000 -0.43505328
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69 0.05801763 0.00000000 0.35618320 0.12058821 0.00000000
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70 0.00000000 -0.83439617 0.00000000 0.00000000 -1.01316541
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11 12 13 14 15
|
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1 1.54117334 -2.34200503 0.00000000 0.00000000 0.51480519
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2 0.64205761 -1.45636780 0.00000000 0.00000000 0.15414410
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3 -2.70536062 7.67539133 0.00000000 0.00000000 -1.15750521
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4 0.14552711 -0.84099263 0.00000000 0.00000000 0.06211131
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5 0.00000000 0.00000000 0.34298978 1.29172514 0.00000000
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6 0.00000000 0.00000000 -1.29172514 0.34298978 0.00000000
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7 -0.17765447 0.09322302 0.00000000 0.00000000 1.43113757
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8 0.00000000 0.00000000 -1.29759008 -4.88682120 0.00000000
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9 0.00000000 0.00000000 4.88682120 -1.29759008 0.00000000
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10 0.67313506 -0.36549734 0.00000000 0.00000000 -5.42105647
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11 0.00000000 0.00000000 0.23249007 0.87557498 0.00000000
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12 0.00000000 0.00000000 -0.87557498 0.23249007 0.00000000
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13 0.27345209 1.41378848 0.00000000 0.00000000 1.15263737
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14 0.03791321 -0.03834315 0.00000000 0.00000000 0.00464530
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00773152 0.02911747 0.00000000
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17 0.03791321 -0.03834315 0.00000000 0.00000000 0.00464530
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18 0.00000000 0.00000000 -0.02911747 0.00773152 0.00000000
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19 0.02305596 -0.06161670 0.00000000 0.00000000 0.03498441
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20 0.49585259 -0.97296970 0.00000000 0.00000000 0.13458322
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.05346603 -0.20135705 0.00000000
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23 0.49585259 -0.97296970 0.00000000 0.00000000 0.13458322
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24 0.00000000 0.00000000 0.20135705 -0.05346603 0.00000000
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25 0.55641670 -0.78561732 0.00000000 0.00000000 0.13394097
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26 0.00000000 0.00000000 0.50581674 1.90494364 0.00000000
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27 0.00000000 0.00000000 -0.85191669 0.22620812 0.00000000
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28 -0.10566178 0.05326747 0.00000000 0.00000000 0.92881801
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29 0.00000000 0.00000000 0.22620812 0.85191669 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.23186917 0.87323664 0.00000000
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32 0.00000000 0.00000000 -1.90494364 0.50581674 0.00000000
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33 -0.10566178 0.05326747 0.00000000 0.00000000 0.92881801
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34 0.00000000 0.00000000 -0.87323664 0.23186917 0.00000000
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35 -0.27585770 0.13045176 0.00000000 0.00000000 2.11453321
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36 2.31998176 1.44378526 0.00000000 0.00000000 0.46135972
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37 1.23988747 1.03463029 0.00000000 0.00000000 0.11818137
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38 -6.03530297 -5.71016426 0.00000000 0.00000000 -0.96047172
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39 0.46400089 0.73378272 0.00000000 0.00000000 0.09555830
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40 0.00000000 0.00000000 0.38817126 1.46188196 0.00000000
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41 0.00000000 0.00000000 -1.46188196 0.38817126 0.00000000
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42 0.27145942 -0.03850025 0.00000000 0.00000000 -1.48033332
|
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43 0.00000000 0.00000000 -1.47318479 -5.54812401 0.00000000
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44 0.00000000 0.00000000 5.54812401 -1.47318479 0.00000000
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45 -1.03556377 0.13838183 0.00000000 0.00000000 5.63153438
|
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46 0.00000000 0.00000000 0.27711082 1.04362005 0.00000000
|
||
|
47 0.00000000 0.00000000 -1.04362005 0.27711082 0.00000000
|
||
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48 0.69572486 1.28819508 0.00000000 0.00000000 -1.29471102
|
||
|
49 0.04839749 0.01784173 0.00000000 0.00000000 0.00499256
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.00750102 -0.02824941 0.00000000
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52 0.04839749 0.01784173 0.00000000 0.00000000 0.00499256
|
||
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53 0.00000000 0.00000000 0.02824941 -0.00750102 0.00000000
|
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54 0.04998042 0.04427509 0.00000000 0.00000000 0.03156684
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55 0.86662478 0.65019113 0.00000000 0.00000000 0.11016913
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.05259810 0.19808836 0.00000000
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58 0.86662478 0.65019113 0.00000000 0.00000000 0.11016913
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59 0.00000000 0.00000000 -0.19808836 0.05259810 0.00000000
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60 0.81459483 0.46312809 0.00000000 0.00000000 0.13758046
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61 0.00000000 0.00000000 0.57245484 2.15590771 0.00000000
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62 0.00000000 0.00000000 -0.96415124 0.25600959 0.00000000
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63 0.16367289 -0.02721037 0.00000000 0.00000000 -0.96095862
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64 0.00000000 0.00000000 0.25600959 0.96415124 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.26162988 0.98531769 0.00000000
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67 0.00000000 0.00000000 -2.15590771 0.57245484 0.00000000
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68 0.16367289 -0.02721037 0.00000000 0.00000000 -0.96095862
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69 0.00000000 0.00000000 -0.98531769 0.26162988 0.00000000
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70 0.41108571 -0.06953274 0.00000000 0.00000000 -2.19029034
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16 17 18 19 20
|
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|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 -1.34000588 1.01191617 -0.19428300
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6 0.00000000 0.00000000 -1.01191617 -1.34000588 0.83649043
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 5.09713675 -3.84914363 0.73085205
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9 0.00000000 0.00000000 3.84914363 5.09713675 -3.14670225
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 -1.17108540 0.88435452 -0.11207646
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12 0.00000000 0.00000000 -0.88435452 -1.17108540 0.48254810
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 -0.08522644 -0.00001867 0.00000000 0.00000000 0.00000000
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15 0.00002156 -0.09841102 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00187271 -0.00141419 0.01829980
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17 0.08522644 0.00001867 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00141419 0.00187271 -0.07879026
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.59631433 0.00013064 0.00000000 0.00000000 0.00000000
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21 -0.00015084 0.68856448 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.02289040 0.01728587 -0.14083974
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23 -0.59631433 -0.00013064 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.01728587 -0.02289040 0.60638913
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 -1.96620475 1.48479526 -0.28968478
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27 0.00000000 0.00000000 -0.66402063 -0.87931350 0.55778503
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28 0.00518614 0.00000114 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 -0.87931350 0.66402063 -0.12955097
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30 -0.00000131 0.00598844 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.88205385 0.66609003 -0.12151719
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32 0.00000000 0.00000000 -1.48479526 -1.96620475 1.24724524
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33 -0.00518614 -0.00000114 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 -0.66609003 -0.88205385 0.52319537
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 1.31554065 -0.99344106 -0.11512383
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41 0.00000000 0.00000000 0.99344106 1.31554065 0.49566859
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -5.01480923 3.78697335 0.43059392
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44 0.00000000 0.00000000 -3.78697335 -5.01480923 -1.85393319
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 1.14933966 -0.86793305 -0.04833318
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47 0.00000000 0.00000000 0.86793305 1.14933966 0.20809975
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.08973155 -0.00001966 0.00000000 0.00000000 0.00000000
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50 0.00002270 -0.10361307 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.01752003 -0.01323039 -0.01802177
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52 0.08973155 0.00001966 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.01323039 0.01752003 0.07759319
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.63807536 0.00013978 0.00000000 0.00000000 0.00000000
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56 -0.00016141 0.73678596 0.00000000 0.00000000 0.00000000
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26 27 28 29 30
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31 32 33 34 35
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9 0.00000000 5.52707937 -5.48652501 5.90004192 8.94125421
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27 0.00000000 -1.19390444 1.18514429 -1.24888765 -1.89263435
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28 1.87542315 0.00000000 0.00000000 0.00000000 0.00000000
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29 0.00000000 1.18514429 1.19390444 -1.89263435 1.24888765
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 -2.66965148 2.65006319 -2.79259769 -4.23205905
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33 1.87542315 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 -1.23963141 1.23053574 -1.25284710 -1.89863471
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35 4.57399071 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.19685477 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.03048360 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.12686209 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 2.19338106 2.20959372 2.41230425 -1.59180087
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41 0.00000000 -2.20959372 2.19338106 1.59180087 2.41230425
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44 0.00000000 6.86473552 -6.81436625 -5.01175865 -7.59509996
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45 9.65721842 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.12823557 0.00000000 0.00000000 0.00000000 0.00000000
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36 37 38 39 40
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
56 57 58 59 60
|
||
|
1 0.00000000 0.00000000 0.34734493 4.31525662 -3.02468108
|
||
|
2 0.00000000 0.00000000 -0.29067518 -0.60357194 1.28348505
|
||
|
3 0.00000000 0.00000000 -2.22896269 -3.22407421 3.04123376
|
||
|
4 0.00000000 0.00000000 -0.18636763 -1.13553877 0.64005724
|
||
|
5 0.14545955 0.28001480 0.00000000 0.00000000 0.00000000
|
||
|
6 0.28001480 -0.14545955 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.58955467 0.39651848 -3.96873761
|
||
|
8 -0.53264321 -1.02535711 0.00000000 0.00000000 0.00000000
|
||
|
9 -1.02535711 0.53264321 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -1.31687824 -1.44298231 15.86230222
|
||
|
11 -0.10959909 -0.21098215 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.21098215 0.10959909 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -1.58664173 -0.11733750 0.46394025
|
||
|
14 0.00000000 0.00000000 -0.34404818 -0.56877625 0.20967797
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.41465174 0.79821934 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 -0.34404818 -0.56877625 0.20967797
|
||
|
18 0.79821934 -0.41465174 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 1.00332043 0.70227605 -0.17634415
|
||
|
20 0.00000000 0.00000000 0.52157034 0.70357327 -0.39162538
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.43997502 -0.84696756 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.52157034 0.70357327 -0.39162538
|
||
|
24 -0.84696756 0.43997502 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 -1.60380806 -0.23316135 3.10889512
|
||
|
26 0.37739637 0.72650144 0.00000000 0.00000000 0.00000000
|
||
|
27 0.32490132 -0.16877679 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 0.18467470 0.62432863 -3.61147592
|
||
|
29 0.16877679 0.32490132 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.13358926 -0.25716407 0.00000000 0.00000000 0.00000000
|
||
|
32 0.72650144 -0.37739637 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.18467470 0.62432863 -3.61147592
|
||
|
34 -0.25716407 0.13358926 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -0.05665558 0.63893920 -5.64208717
|
||
|
36 0.00000000 0.00000000 -0.45001058 4.65483291 2.80398941
|
||
|
37 0.00000000 0.00000000 0.29989536 -0.69461641 -1.25613789
|
||
|
38 0.00000000 0.00000000 2.30978845 -3.45536571 -2.87809386
|
||
|
39 0.00000000 0.00000000 0.21304986 -1.20934513 -0.58143700
|
||
|
40 -0.14629203 -0.28161737 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.28161737 0.14629203 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.59829265 -0.56336959 -3.96873717
|
||
|
43 0.53836893 1.03637933 0.00000000 0.00000000 0.00000000
|
||
|
44 1.03637933 -0.53836893 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 -1.32323051 2.15865257 15.91974265
|
||
|
46 0.10969762 0.21117183 0.00000000 0.00000000 0.00000000
|
||
|
47 0.21117183 -0.10969762 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -1.59556723 0.09249944 0.44454005
|
||
|
49 0.00000000 0.00000000 0.36213344 -0.57813199 -0.17529169
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.38363329 0.73850773 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 0.36213344 -0.57813199 -0.17529169
|
||
|
53 0.73850773 -0.38363329 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 -1.02955006 0.66954280 0.13306111
|
||
|
55 0.00000000 0.00000000 -0.54357450 0.72335334 0.35321837
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.42616532 -0.82038339 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 -0.54357450 0.72335334 0.35321837
|
||
|
59 -0.82038339 0.42616532 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 1.61845490 -0.30777343 -3.08833079
|
||
|
61 -0.37746460 -0.72663278 0.00000000 0.00000000 0.00000000
|
||
|
62 -0.32496006 0.16880730 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 0.19641332 -0.79236014 -3.61109888
|
||
|
64 -0.16880730 -0.32496006 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.12903599 0.24839888 0.00000000 0.00000000 0.00000000
|
||
|
67 -0.72663278 0.37746460 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 0.19641332 -0.79236014 -3.61109888
|
||
|
69 0.24839888 -0.12903599 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 -0.06253509 -0.91819964 -5.68554464
|
||
|
61 62 63 64 65
|
||
|
1 0.00000000 0.00000000 -1.70124570 -8.84558870 0.00000000
|
||
|
2 0.00000000 0.00000000 0.44399291 1.28449739 0.00000000
|
||
|
3 0.00000000 0.00000000 0.91792795 6.05072312 0.00000000
|
||
|
4 0.00000000 0.00000000 0.51274086 2.22891914 0.00000000
|
||
|
5 0.52674202 0.63761481 0.00000000 0.00000000 -0.96383192
|
||
|
6 -0.63761481 0.52674202 0.00000000 0.00000000 -0.62606536
|
||
|
7 0.00000000 0.00000000 1.09869721 2.08089697 0.00000000
|
||
|
8 -3.60176627 -4.35989427 0.00000000 0.00000000 6.11016096
|
||
|
9 4.35989427 -3.60176627 0.00000000 0.00000000 3.96890791
|
||
|
10 0.00000000 0.00000000 -6.45371374 -7.88243532 0.00000000
|
||
|
11 0.24028925 0.29086721 0.00000000 0.00000000 -0.52616459
|
||
|
12 -0.29086721 0.24028925 0.00000000 0.00000000 -0.34177476
|
||
|
13 0.00000000 0.00000000 0.50261205 0.01163712 0.00000000
|
||
|
14 0.00000000 0.00000000 0.13757976 0.50416367 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00807688 0.00977696 0.00000000 0.00000000 0.02412834
|
||
|
17 0.00000000 0.00000000 0.13757976 0.50416367 0.00000000
|
||
|
18 -0.00977696 0.00807688 0.00000000 0.00000000 0.01567277
|
||
|
19 0.00000000 0.00000000 0.08763770 0.42442202 0.00000000
|
||
|
20 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00613173 0.00742239 0.00000000 0.00000000 -0.02038454
|
||
|
23 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
|
||
|
24 -0.00742239 0.00613173 0.00000000 0.00000000 -0.01324096
|
||
|
25 0.00000000 0.00000000 -0.04260397 -2.30247559 0.00000000
|
||
|
26 2.05426101 2.48665798 0.00000000 0.00000000 -3.36196972
|
||
|
27 -1.11206726 0.91869345 0.00000000 0.00000000 -0.97662349
|
||
|
28 0.00000000 0.00000000 1.74185974 1.69226470 0.00000000
|
||
|
29 0.91869345 1.11206726 0.00000000 0.00000000 -1.50351857
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.89180925 1.07952426 0.00000000 0.00000000 -1.54613847
|
||
|
32 -2.48665798 2.05426101 0.00000000 0.00000000 -2.18379652
|
||
|
33 0.00000000 0.00000000 1.74185974 1.69226470 0.00000000
|
||
|
34 -1.07952426 0.89180925 0.00000000 0.00000000 -1.00430762
|
||
|
35 0.00000000 0.00000000 3.49822314 2.67773949 0.00000000
|
||
|
36 0.00000000 0.00000000 -3.03961328 9.16416323 0.00000000
|
||
|
37 0.00000000 0.00000000 0.65655818 -1.38136960 0.00000000
|
||
|
38 0.00000000 0.00000000 1.84944772 -6.26392922 0.00000000
|
||
|
39 0.00000000 0.00000000 0.85034766 -2.30948324 0.00000000
|
||
|
40 0.63985640 0.77453840 0.00000000 0.00000000 0.84745638
|
||
|
41 -0.77453840 0.63985640 0.00000000 0.00000000 0.55047262
|
||
|
42 0.00000000 0.00000000 -1.30494409 1.93260329 0.00000000
|
||
|
43 -4.30016804 -5.20530113 0.00000000 0.00000000 -5.30209937
|
||
|
44 5.20530113 -4.30016804 0.00000000 0.00000000 -3.44402452
|
||
|
45 0.00000000 0.00000000 7.20432668 -6.91165616 0.00000000
|
||
|
46 0.30179845 0.36532336 0.00000000 0.00000000 0.47095805
|
||
|
47 -0.36532336 0.30179845 0.00000000 0.00000000 0.30591488
|
||
|
48 0.00000000 0.00000000 -0.51406094 -0.07772731 0.00000000
|
||
|
49 0.00000000 0.00000000 0.21039517 -0.48102860 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00470203 -0.00569175 0.00000000 0.00000000 0.02509021
|
||
|
52 0.00000000 0.00000000 0.21039517 -0.48102860 0.00000000
|
||
|
53 0.00569175 -0.00470203 0.00000000 0.00000000 0.01629756
|
||
|
54 0.00000000 0.00000000 0.16007090 -0.48706570 0.00000000
|
||
|
55 0.00000000 0.00000000 -0.17547219 0.62998460 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.00915615 -0.01108340 0.00000000 0.00000000 -0.01870153
|
||
|
58 0.00000000 0.00000000 -0.17547219 0.62998460 0.00000000
|
||
|
59 0.01108340 -0.00915615 0.00000000 0.00000000 -0.01214774
|
||
|
60 0.00000000 0.00000000 -0.29833126 2.35883557 0.00000000
|
||
|
61 2.43658722 2.94945921 0.00000000 0.00000000 2.90194368
|
||
|
62 -1.31903826 1.08967493 0.00000000 0.00000000 0.84298986
|
||
|
63 0.00000000 0.00000000 -1.89567947 1.45326306 0.00000000
|
||
|
64 1.08967493 1.31903826 0.00000000 0.00000000 1.29778867
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 1.06912616 1.29416422 0.00000000 0.00000000 1.34508530
|
||
|
67 -2.94945921 2.43658722 0.00000000 0.00000000 1.88498262
|
||
|
68 0.00000000 0.00000000 -1.89567947 1.45326306 0.00000000
|
||
|
69 -1.29416422 1.06912616 0.00000000 0.00000000 0.87371179
|
||
|
70 0.00000000 0.00000000 -3.75513734 2.14073877 0.00000000
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 9.44128324 0.59160058 -54.40909182 -57.54836276
|
||
|
2 0.00000000 -2.31368415 -0.23430385 26.50121117 27.48228072
|
||
|
3 0.00000000 -5.97393594 0.17513697 31.82864798 34.89147484
|
||
|
4 0.00000000 -2.55116227 0.10145987 15.42081751 15.94378896
|
||
|
5 -0.62606536 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.96383192 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 -0.20618518 -0.95276958 0.11105816 0.64029036
|
||
|
8 3.96890791 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 -6.11016096 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 -0.23335267 0.89742538 -0.19827968 -2.70448929
|
||
|
11 -0.34177476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.52616459 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.18759647 1.19950290 -0.05444636 0.60860590
|
||
|
14 0.00000000 -0.18854594 0.09265957 -3.51739267 -3.68797239
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.01567277 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 -0.18854594 0.09265957 -3.51739267 -3.68797239
|
||
|
18 -0.02412834 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 -0.83587455 0.31064443 -3.51115300 -3.60242976
|
||
|
20 0.00000000 0.39864533 0.04258889 -3.26129154 -3.57576878
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.01324096 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.39864533 0.04258889 -3.26129154 -3.57576878
|
||
|
24 0.02038454 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.95973120 2.18141799 -3.30006751 -3.66139125
|
||
|
26 -2.18379652 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 1.50351857 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 -0.10531732 -0.16551799 0.15304214 0.46566727
|
||
|
29 -0.97662349 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -1.00430762 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 3.36196972 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 -0.10531732 -0.16551799 0.15304214 0.46566727
|
||
|
34 1.54613847 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.38552762 1.61436337 0.02997380 1.35739915
|
||
|
36 0.00000000 8.68261799 -0.61764390 -54.61371554 57.35203284
|
||
|
37 0.00000000 -2.19758161 0.24135099 26.59928014 -27.38708960
|
||
|
38 0.00000000 -5.46491852 -0.16035408 31.95308246 -34.77687830
|
||
|
39 0.00000000 -2.36027461 -0.09399226 15.47746573 -15.88811044
|
||
|
40 0.55047262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.84745638 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.07798916 -0.96087559 -0.11327300 0.64000853
|
||
|
43 -3.44402452 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 5.30209937 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.68852693 0.95998176 0.20784536 -2.70410799
|
||
|
46 0.30591488 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.47095805 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 -0.17937408 1.19520354 0.05215486 0.60884810
|
||
|
49 0.00000000 -0.14813451 -0.09192633 -3.53060355 3.67540773
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.01629756 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 -0.14813451 -0.09192633 -3.53060355 3.67540773
|
||
|
53 -0.02509021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 -0.79183091 -0.30887022 -3.52403462 3.58994765
|
||
|
55 0.00000000 0.34995023 -0.04350219 -3.27417378 3.56417335
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.01214774 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.34995023 -0.04350219 -3.27417378 3.56417335
|
||
|
59 0.01870153 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.79369448 -2.18336346 -3.31301185 3.64960262
|
||
|
61 1.88498262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 -1.29778867 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.01084235 -0.18208891 -0.15467329 0.46519342
|
||
|
64 0.84298986 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.87371179 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
67 -2.90194368 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.01084235 -0.18208891 -0.15467329 0.46519342
|
||
|
69 -1.34508530 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 -0.52662623 1.57929925 -0.03500397 1.35742867
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-up orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.48748908
|
||
|
2 0.07307296
|
||
|
3 0.23739931
|
||
|
4 0.35926753
|
||
|
5 0.43414635
|
||
|
6 0.43414635
|
||
|
7 0.63664322
|
||
|
8 0.67958579
|
||
|
9 0.67958579
|
||
|
10 0.98053322
|
||
|
11 1.14793185
|
||
|
12 1.23938576
|
||
|
13 1.73059591
|
||
|
14 1.73059591
|
||
|
15 1.75616649
|
||
|
16 1.93696148
|
||
|
17 1.93696148
|
||
|
18 2.00335756
|
||
|
19 2.00335756
|
||
|
20 2.07453603
|
||
|
21 2.07453603
|
||
|
22 2.29506837
|
||
|
23 2.29506837
|
||
|
24 2.37830572
|
||
|
25 2.77762953
|
||
|
26 2.90237499
|
||
|
27 2.90237499
|
||
|
28 3.09411701
|
||
|
29 3.14112362
|
||
|
30 4.01722998
|
||
|
31 4.42987708
|
||
|
32 4.43288746
|
||
|
33 4.43288746
|
||
|
34 4.55949817
|
||
|
35 4.55949817
|
||
|
36 5.04979284
|
||
|
37 5.68205526
|
||
|
38 5.68205526
|
||
|
39 5.73039387
|
||
|
40 5.73039387
|
||
|
41 5.98742167
|
||
|
42 5.98742167
|
||
|
43 6.15999738
|
||
|
44 6.15999738
|
||
|
45 6.47019905
|
||
|
46 6.66232783
|
||
|
47 6.66232783
|
||
|
48 7.88734909
|
||
|
49 7.88734909
|
||
|
50 8.09793395
|
||
|
51 8.09793395
|
||
|
52 8.25099594
|
||
|
53 8.25099594
|
||
|
54 8.32905784
|
||
|
55 8.32905784
|
||
|
56 8.57703995
|
||
|
57 8.57703995
|
||
|
58 8.68215937
|
||
|
59 9.09680541
|
||
|
60 9.28852714
|
||
|
61 9.67361283
|
||
|
62 9.67361283
|
||
|
63 9.69802110
|
||
|
64 9.75892441
|
||
|
65 9.81030280
|
||
|
66 9.81030280
|
||
|
67 10.05360169
|
||
|
68 10.98997106
|
||
|
69 22.65695496
|
||
|
70 24.25461050
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-down orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.48748908
|
||
|
2 0.07307296
|
||
|
3 0.23739931
|
||
|
4 0.35926753
|
||
|
5 0.43414635
|
||
|
6 0.43414635
|
||
|
7 0.63664322
|
||
|
8 0.67958579
|
||
|
9 0.67958579
|
||
|
10 0.98053322
|
||
|
11 1.14793185
|
||
|
12 1.23938576
|
||
|
13 1.73059591
|
||
|
14 1.73059591
|
||
|
15 1.75616649
|
||
|
16 1.93696148
|
||
|
17 1.93696148
|
||
|
18 2.00335756
|
||
|
19 2.00335756
|
||
|
20 2.07453603
|
||
|
21 2.07453603
|
||
|
22 2.29506837
|
||
|
23 2.29506837
|
||
|
24 2.37830572
|
||
|
25 2.77762953
|
||
|
26 2.90237499
|
||
|
27 2.90237499
|
||
|
28 3.09411701
|
||
|
29 3.14112362
|
||
|
30 4.01722998
|
||
|
31 4.42987708
|
||
|
32 4.43288746
|
||
|
33 4.43288746
|
||
|
34 4.55949817
|
||
|
35 4.55949817
|
||
|
36 5.04979284
|
||
|
37 5.68205526
|
||
|
38 5.68205526
|
||
|
39 5.73039387
|
||
|
40 5.73039387
|
||
|
41 5.98742167
|
||
|
42 5.98742167
|
||
|
43 6.15999738
|
||
|
44 6.15999738
|
||
|
45 6.47019905
|
||
|
46 6.66232783
|
||
|
47 6.66232783
|
||
|
48 7.88734909
|
||
|
49 7.88734909
|
||
|
50 8.09793395
|
||
|
51 8.09793395
|
||
|
52 8.25099594
|
||
|
53 8.25099594
|
||
|
54 8.32905784
|
||
|
55 8.32905784
|
||
|
56 8.57703995
|
||
|
57 8.57703995
|
||
|
58 8.68215937
|
||
|
59 9.09680541
|
||
|
60 9.28852714
|
||
|
61 9.67361283
|
||
|
62 9.67361283
|
||
|
63 9.69802110
|
||
|
64 9.75892441
|
||
|
65 9.81030280
|
||
|
66 9.81030280
|
||
|
67 10.05360169
|
||
|
68 10.98997106
|
||
|
69 22.65695496
|
||
|
70 24.25461050
|
||
|
|
||
|
Total CPU time for UHF = 9.732 seconds
|
||
|
|
||
|
|
||
|
AO to MO transformation... Please be patient
|
||
|
|
||
|
Total CPU time for AO to MO transformation = 14.675 seconds
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
| Configuration Interaction Singles |
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
UCIS calculation: spin-conserved manifold
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.175710 | 4.781324 |
|
||
|
| 2 | 0.344285 | 9.368467 |
|
||
|
| 3 | 0.428326 | 11.655351 |
|
||
|
| 4 | 0.492477 | 13.400974 |
|
||
|
| 5 | 0.518769 | 14.116427 |
|
||
|
| 6 | 0.518769 | 14.116427 |
|
||
|
| 7 | 0.551693 | 15.012325 |
|
||
|
| 8 | 0.619972 | 16.870304 |
|
||
|
| 9 | 0.626840 | 17.057193 |
|
||
|
| 10 | 0.626840 | 17.057193 |
|
||
|
| 11 | 0.753905 | 20.514795 |
|
||
|
| 12 | 0.816950 | 22.230329 |
|
||
|
| 13 | 0.816950 | 22.230329 |
|
||
|
| 14 | 0.818348 | 22.268384 |
|
||
|
| 15 | 0.858484 | 23.360533 |
|
||
|
| 16 | 0.858484 | 23.360533 |
|
||
|
| 17 | 1.128245 | 30.701101 |
|
||
|
| 18 | 1.163563 | 31.662156 |
|
||
|
| 19 | 1.224848 | 33.329803 |
|
||
|
| 20 | 1.285132 | 34.970218 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Transition dipole moment (au)
|
||
|
---------------------------------------------------------------
|
||
|
# X Y Z dip. str. osc. str.
|
||
|
---------------------------------------------------------------
|
||
|
1 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
2 -0.000000 0.000000 1.749972 3.062403 0.702892
|
||
|
3 0.000000 -0.000000 -0.129904 0.016875 0.004819
|
||
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
7 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
8 -0.000000 -0.000000 -0.429220 0.184230 0.076145
|
||
|
9 0.431510 1.294155 -0.000000 1.861038 0.777716
|
||
|
10 1.294155 -0.431510 0.000000 1.861038 0.777716
|
||
|
11 -0.000000 -0.000000 0.244493 0.059777 0.030044
|
||
|
12 0.031636 0.045619 0.000000 0.003082 0.001678
|
||
|
13 -0.045619 0.031636 0.000000 0.003082 0.001678
|
||
|
14 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
16 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
17 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
18 0.000000 -0.000000 0.082831 0.006861 0.005322
|
||
|
19 -0.000000 0.000000 -0.062799 0.003944 0.003220
|
||
|
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 1: 4.781324 eV f = 0.0000 <S**2> = 1.5378
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.659410
|
||
|
1A -> 4A = 0.247821
|
||
|
1B -> 2B = -0.659410
|
||
|
1B -> 4B = -0.247821
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 2: 9.368467 eV f = 0.7029 <S**2> = 0.0765
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.682612
|
||
|
1A -> 3A = -0.175325
|
||
|
1B -> 2B = 0.682612
|
||
|
1B -> 3B = -0.175325
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 3: 11.655351 eV f = 0.0048 <S**2> = 1.8032
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.180689
|
||
|
1A -> 3A = -0.677385
|
||
|
1B -> 2B = -0.180689
|
||
|
1B -> 3B = -0.677385
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 4: 13.400974 eV f = 0.0000 <S**2> = 0.5982
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.101287
|
||
|
1A -> 3A = -0.667438
|
||
|
1A -> 4A = -0.204661
|
||
|
1B -> 2B = -0.101287
|
||
|
1B -> 3B = 0.667438
|
||
|
1B -> 4B = 0.204661
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 5: 14.116427 eV f = 0.0000 <S**2> = 1.8509
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.685577
|
||
|
1A -> 6A = 0.159284
|
||
|
1B -> 5B = -0.290703
|
||
|
1B -> 6B = 0.640998
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 6: 14.116427 eV f = 0.0000 <S**2> = 1.8509
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.159284
|
||
|
1A -> 6A = 0.685577
|
||
|
1B -> 5B = -0.640998
|
||
|
1B -> 6B = -0.290703
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 7: 15.012325 eV f = 0.0000 <S**2> = 1.4037
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.232789
|
||
|
1A -> 3A = 0.231005
|
||
|
1A -> 4A = -0.621468
|
||
|
1B -> 2B = -0.232789
|
||
|
1B -> 3B = -0.231005
|
||
|
1B -> 4B = 0.621468
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 8: 16.870304 eV f = 0.0761 <S**2> = 0.1454
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.703377
|
||
|
1B -> 4B = -0.703377
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 9: 17.057193 eV f = 0.7777 <S**2> = 0.1780
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.207403
|
||
|
1A -> 6A = 0.670681
|
||
|
1B -> 5B = 0.616950
|
||
|
1B -> 6B = 0.334964
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 10: 17.057193 eV f = 0.7777 <S**2> = 0.1780
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.670681
|
||
|
1A -> 6A = -0.207403
|
||
|
1B -> 5B = -0.334964
|
||
|
1B -> 6B = 0.616950
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 11: 20.514795 eV f = 0.0300 <S**2> = 1.8400
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = -0.697012
|
||
|
1B -> 7B = -0.697012
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 12: 22.230329 eV f = 0.0017 <S**2> = 1.8211
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = 0.345030
|
||
|
1A -> 9A = 0.610018
|
||
|
1B -> 8B = 0.673560
|
||
|
1B -> 9B = -0.193608
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 13: 22.230329 eV f = 0.0017 <S**2> = 1.8211
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.610018
|
||
|
1A -> 9A = 0.345030
|
||
|
1B -> 8B = 0.193608
|
||
|
1B -> 9B = 0.673560
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 14: 22.268384 eV f = 0.0000 <S**2> = 0.1486
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = 0.702601
|
||
|
1B -> 7B = -0.702601
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 15: 23.360533 eV f = 0.0000 <S**2> = 0.1496
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.285557
|
||
|
1A -> 9A = -0.644793
|
||
|
1B -> 8B = 0.693542
|
||
|
1B -> 9B = -0.127676
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 16: 23.360533 eV f = 0.0000 <S**2> = 0.1496
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.644793
|
||
|
1A -> 9A = 0.285557
|
||
|
1B -> 8B = -0.127676
|
||
|
1B -> 9B = -0.693542
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 17: 30.701101 eV f = 0.0000 <S**2> = 1.8396
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 10A = 0.695251
|
||
|
1B -> 10B = 0.695251
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 18: 31.662156 eV f = 0.0053 <S**2> = 0.2120
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 10A = 0.695909
|
||
|
1A -> 11A = 0.107360
|
||
|
1B -> 10B = -0.695909
|
||
|
1B -> 11B = -0.107360
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 19: 33.329803 eV f = 0.0032 <S**2> = 1.7012
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 10A = -0.104984
|
||
|
1A -> 11A = 0.692574
|
||
|
1B -> 10B = 0.104984
|
||
|
1B -> 11B = -0.692574
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 20: 34.970218 eV f = 0.0000 <S**2> = 0.7504
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = -0.646931
|
||
|
1A -> 12A = 0.271081
|
||
|
1B -> 11B = -0.646931
|
||
|
1B -> 12B = -0.271081
|
||
|
|
||
|
Thomas-Reiche-Kuhn sum rule = 2.381231
|
||
|
|
||
|
Total CPU time for CIS = 0.006 seconds
|
||
|
|
||
|
Total CPU time for QuAcK = 25.555 seconds
|
||
|
|