2720 lines
198 KiB
Plaintext
2720 lines
198 KiB
Plaintext
|
210 significant shell pairs computed in 0.000162 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.621348 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 1.5117809004
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------------------
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Nuclear repulsion energy = 0.6614715133
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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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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.252 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -1.0696423367 | -0.7559247827 | 1.000000 |
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| 2 | -1.1263188272 | -0.6613551648 | 0.027515 |
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| 3 | -1.1292628203 | -0.6435188409 | 0.012238 |
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| 4 | -1.1299728106 | -0.6397137192 | 0.008202 |
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| 5 | -1.1303263905 | -0.6387216258 | 0.006148 |
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| 6 | -1.1305196957 | -0.6383907205 | 0.004588 |
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| 7 | -1.1306264944 | -0.6382534838 | 0.003418 |
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| 8 | -1.1306856074 | -0.6381877747 | 0.002545 |
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| 9 | -1.1307183457 | -0.6381537858 | 0.001895 |
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|
| 10 | -1.1307364819 | -0.6381355363 | 0.001411 |
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| 11 | -1.1307465305 | -0.6381255675 | 0.001050 |
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|
| 12 | -1.1307520985 | -0.6381200792 | 0.000782 |
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|
| 13 | -1.1307551839 | -0.6381170469 | 0.000582 |
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| 14 | -1.1307568936 | -0.6381153688 | 0.000433 |
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| 15 | -1.1307578410 | -0.6381144394 | 0.000322 |
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|
| 16 | -1.1307583661 | -0.6381139245 | 0.000240 |
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|
| 17 | -1.1307586570 | -0.6381136393 | 0.000179 |
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|
| 18 | -1.1307588183 | -0.6381134812 | 0.000133 |
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|
| 19 | -1.1307589076 | -0.6381133936 | 0.000099 |
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|
| 20 | -1.1307589571 | -0.6381133450 | 0.000074 |
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|
| 21 | -1.1307589846 | -0.6381133181 | 0.000055 |
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|
| 22 | -1.1307589998 | -0.6381133032 | 0.000041 |
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|
| 23 | -1.1307590082 | -0.6381132950 | 0.000030 |
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|
| 24 | -1.1307590129 | -0.6381132904 | 0.000023 |
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|
| 25 | -1.1307590155 | -0.6381132879 | 0.000017 |
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|
| 26 | -1.1307590169 | -0.6381132864 | 0.000013 |
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|
| 27 | -1.1307590177 | -0.6381132857 | 0.000009 |
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|
| 28 | -1.1307590181 | -0.6381132852 | 0.000007 |
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|
| 29 | -1.1307590184 | -0.6381132850 | 0.000005 |
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|
| 30 | -1.1307590185 | -0.6381132849 | 0.000004 |
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|
| 31 | -1.1307590186 | -0.6381132848 | 0.000003 |
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|
| 32 | -1.1307590186 | -0.6381132848 | 0.000002 |
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|
| 33 | -1.1307590186 | -0.6381132847 | 0.000002 |
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|
| 34 | -1.1307590187 | -0.6381132847 | 0.000001 |
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|
| 35 | -1.1307590187 | -0.6381132847 | 0.000001 |
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|
| 36 | -1.1307590187 | -0.6381132847 | 0.000001 |
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|
| 37 | -1.1307590187 | -0.6381132847 | 0.000000 |
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|||
|
| 38 | -1.1307590187 | -0.6381132847 | 0.000000 |
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|||
|
| 39 | -1.1307590187 | -0.6381132847 | 0.000000 |
|
|||
|
| 40 | -1.1307590187 | -0.6381132847 | 0.000000 |
|
|||
|
| 41 | -1.1307590187 | -0.6381132847 | 0.000000 |
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|||
|
| 42 | -1.1307590187 | -0.6381132847 | 0.000000 |
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|||
|
| 43 | -1.1307590187 | -0.6381132847 | 0.000000 |
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|||
|
----------------------------------------------------------
|
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|
|
|||
|
-------------------------------------------------
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|
Summary
|
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|
-------------------------------------------------
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|
One-electron energy: -2.4303438167 au
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|
One-electron a energy: -1.2151719083 au
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|
One-electron b energy: -1.2151719083 au
|
|||
|
Kinetic energy: 1.0683946956 au
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|
Kinetic a energy: 0.5341973478 au
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|
Kinetic b energy: 0.5341973478 au
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|
Potential energy: -3.4987385123 au
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|
Potential a energy: -1.7493692561 au
|
|||
|
Potential b energy: -1.7493692561 au
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|||
|
-------------------------------------------------
|
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|
Two-electron energy: 0.6381132847 au
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|||
|
Two-electron aa energy: -0.0000000000 au
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|
Two-electron ab energy: 0.6381132847 au
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|||
|
Two-electron bb energy: 0.0000000000 au
|
|||
|
Hartree energy: 1.2762265694 au
|
|||
|
Hartree aa energy: 0.3190566423 au
|
|||
|
Hartree ab energy: 0.6381132847 au
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|||
|
Hartree bb energy: 0.3190566424 au
|
|||
|
Exchange energy: -0.6381132847 au
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|||
|
Exchange a energy: -0.3190566423 au
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|||
|
Exchange b energy: -0.3190566424 au
|
|||
|
-------------------------------------------------
|
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|
Electronic energy: -1.7922305320 au
|
|||
|
Nuclear repulsion: 0.6614715133 au
|
|||
|
UHF energy: -1.1307590187 au
|
|||
|
-------------------------------------------------
|
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|
UHF HOMO a energy: -15.702565 eV
|
|||
|
UHF LUMO a energy: 3.726177 eV
|
|||
|
UHF HOMOa-LUMOa gap: 19.428742 eV
|
|||
|
-------------------------------------------------
|
|||
|
UHF HOMO b energy: -15.702565 eV
|
|||
|
UHF LUMO b energy: 3.726177 eV
|
|||
|
UHF HOMOb-LUMOb gap : 19.428742 eV
|
|||
|
-------------------------------------------------
|
|||
|
S (exact) : 1.000000
|
|||
|
S : 1.000000
|
|||
|
<S**2> (exact) : 0.000000
|
|||
|
<S**2> : 0.000000
|
|||
|
-------------------------------------------------
|
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|
Dipole moment (Debye)
|
|||
|
X Y Z Tot.
|
|||
|
0.000000 0.000000 0.000000 0.000000
|
|||
|
-------------------------------------------------
|
|||
|
|
|||
|
-----------------------------------------
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|
UHF spin-up orbital coefficients
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|
-----------------------------------------
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|
1 2 3 4 5
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|
1 0.80579713 0.41357361 0.03247282 0.00000000 0.00000000
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|
2 -0.03604071 0.38587769 0.17642235 0.00000000 0.00000000
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|||
|
3 -0.13432250 -0.61518886 -1.56021765 0.00000000 0.00000000
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|||
|
4 -0.13457643 2.53271662 1.10976283 0.00000000 0.00000000
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|||
|
5 0.00000000 0.00000000 0.00000000 0.43207310 0.20177913
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.20177913 -0.43207310
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|||
|
7 0.00481556 -0.03755219 0.02779782 0.00000000 0.00000000
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|||
|
8 0.00000000 0.00000000 0.00000000 -1.54228875 -0.72025237
|
|||
|
9 0.00000000 0.00000000 0.00000000 -0.72025237 1.54228875
|
|||
|
10 0.01140345 0.29551241 -0.15181399 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 0.75878562 0.35435462
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|||
|
12 0.00000000 0.00000000 0.00000000 0.35435462 -0.75878562
|
|||
|
13 0.01856291 0.17970660 0.05397059 0.00000000 0.00000000
|
|||
|
14 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 0.00021465 0.00010024
|
|||
|
17 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00010024 -0.00021465
|
|||
|
19 0.00282752 0.02113450 0.01447111 0.00000000 0.00000000
|
|||
|
20 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 0.00389489 0.00181892
|
|||
|
23 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00181892 -0.00389489
|
|||
|
25 0.00256892 0.24999857 0.19539659 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 0.63216759 0.29522371
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.13202806 -0.28271394
|
|||
|
28 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 0.28271394 0.13202806
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 0.28090072 0.13118128
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.29522371 -0.63216759
|
|||
|
33 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.13118128 -0.28090072
|
|||
|
35 0.00037365 -0.02723549 0.07019363 0.00000000 0.00000000
|
|||
|
36 0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000
|
|||
|
37 -0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000
|
|||
|
38 -0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000
|
|||
|
39 -0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.43207318 0.20177916
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.20177916 -0.43207318
|
|||
|
42 -0.00481555 -0.03755222 -0.02779778 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 -1.54228902 -0.72025250
|
|||
|
44 0.00000000 0.00000000 0.00000000 -0.72025250 1.54228902
|
|||
|
45 -0.01140348 0.29551255 0.15181368 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.75878596 0.35435478
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.35435478 -0.75878596
|
|||
|
48 -0.01856292 0.17970646 -0.05397082 0.00000000 0.00000000
|
|||
|
49 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 -0.00021465 -0.00010024
|
|||
|
52 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 -0.00010024 0.00021465
|
|||
|
54 0.00282752 -0.02113450 0.01447113 0.00000000 0.00000000
|
|||
|
55 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 -0.00389491 -0.00181893
|
|||
|
58 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 -0.00181893 0.00389491
|
|||
|
60 0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 0.63216771 0.29522376
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.13202808 -0.28271399
|
|||
|
63 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 0.28271399 0.13202808
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 0.28090078 0.13118131
|
|||
|
67 0.00000000 0.00000000 0.00000000 0.29522376 -0.63216771
|
|||
|
68 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.13118131 -0.28090078
|
|||
|
70 -0.00037364 -0.02723556 -0.07019361 0.00000000 0.00000000
|
|||
|
6 7 8 9 10
|
|||
|
1 0.09831112 0.23989777 0.00000000 0.00000000 -1.78412756
|
|||
|
2 -1.20052464 -0.04032338 0.00000000 0.00000000 -0.90213039
|
|||
|
3 1.74418783 -1.23556036 0.00000000 0.00000000 4.12678159
|
|||
|
4 -3.03558383 0.43456812 0.00000000 0.00000000 -0.28317155
|
|||
|
5 0.00000000 0.00000000 0.65784248 0.00189372 0.00000000
|
|||
|
6 0.00000000 0.00000000 -0.00189372 0.65784248 0.00000000
|
|||
|
7 0.06035142 0.55088687 0.00000000 0.00000000 0.13526119
|
|||
|
8 0.00000000 0.00000000 -2.36736742 -0.00681490 0.00000000
|
|||
|
9 0.00000000 0.00000000 0.00681490 -2.36736742 0.00000000
|
|||
|
10 -0.77502470 -2.13181821 0.00000000 0.00000000 -0.48450315
|
|||
|
11 0.00000000 0.00000000 2.05730367 0.00592233 0.00000000
|
|||
|
12 0.00000000 0.00000000 -0.00592233 2.05730367 0.00000000
|
|||
|
13 -0.87239882 1.63418157 0.00000000 0.00000000 0.46293373
|
|||
|
14 -0.01259921 0.01428575 0.00000000 0.00000000 -0.02795299
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00376437 0.00001084 0.00000000
|
|||
|
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16 17 18 19 20
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32 0.00000000 0.00000000 2.15619849 -0.28852384 -0.08642882
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43 0.00000000 0.00000000 0.73020267 5.45695604 1.60420016
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21 22 23 24 25
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46 0.03530621 0.00000000 0.00000000 0.00000000 0.00000000
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64 1.05741167 0.00000000 0.31797779 2.41597810 0.00000000
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36 37 38 39 40
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.08700573 0.00001930 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 4.14916907 3.84682196
|
|||
|
44 0.00000000 0.00000000 0.00000000 3.84682196 -4.14916907
|
|||
|
45 0.00000000 18.65528849 4.02272410 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 -0.28567779 -0.26486064
|
|||
|
47 0.00000000 0.00000000 0.00000000 -0.26486064 0.28567779
|
|||
|
48 0.00000000 1.97458710 -0.05860408 0.00000000 0.00000000
|
|||
|
49 -0.31934742 0.37426121 -0.49911999 0.00000000 0.00000000
|
|||
|
50 -0.74328214 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 -0.06567546 -0.06088974
|
|||
|
52 0.31934742 0.37426121 -0.49911999 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 -0.06088974 0.06567546
|
|||
|
54 0.00000000 -1.14593001 0.08146097 0.00000000 0.00000000
|
|||
|
55 0.06133687 -1.55949627 0.80129834 0.00000000 0.00000000
|
|||
|
56 0.14276175 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.05001020 0.04636599
|
|||
|
58 -0.06133687 -1.55949627 0.80129834 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 0.04636599 -0.05001020
|
|||
|
60 0.00000000 -6.35092366 0.09741275 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 -2.31159570 -2.14315130
|
|||
|
62 0.00000000 0.00000000 0.00000000 -0.95844640 1.03377702
|
|||
|
63 0.23464373 -1.93997566 -1.03501669 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 -1.03377702 -0.95844640
|
|||
|
65 0.54613402 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 -1.16067372 -1.07609622
|
|||
|
67 0.00000000 0.00000000 0.00000000 -2.14315130 2.31159570
|
|||
|
68 -0.23464373 -1.93997566 -1.03501669 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 -1.07609622 1.16067372
|
|||
|
70 0.00000000 -2.98610669 -2.04748779 0.00000000 0.00000000
|
|||
|
61 62 63 64 65
|
|||
|
1 0.00000000 0.00000000 5.65684766 -0.17516916 0.00000000
|
|||
|
2 0.00000000 0.00000000 -8.73558181 -3.10403944 0.00000000
|
|||
|
3 0.00000000 0.00000000 -8.48823445 -0.68157956 0.00000000
|
|||
|
4 0.00000000 0.00000000 -1.69123383 0.18118099 0.00000000
|
|||
|
5 -0.25205173 -1.55446368 0.00000000 0.00000000 -0.02087746
|
|||
|
6 -1.55446368 0.25205173 0.00000000 0.00000000 -0.14292173
|
|||
|
7 0.00000000 0.00000000 2.55113092 -1.16280583 0.00000000
|
|||
|
8 1.39071448 8.57687087 0.00000000 0.00000000 -0.18911194
|
|||
|
9 8.57687087 -1.39071448 0.00000000 0.00000000 -1.29461183
|
|||
|
10 0.00000000 0.00000000 -12.12242415 0.11110653 0.00000000
|
|||
|
11 -0.10437839 -0.64372663 0.00000000 0.00000000 -0.06236594
|
|||
|
12 -0.64372663 0.10437839 0.00000000 0.00000000 -0.42694119
|
|||
|
13 0.00000000 0.00000000 -3.03816700 0.48057010 0.00000000
|
|||
|
14 0.00000000 0.00000000 -0.54937528 0.41340114 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -0.00863505 -0.05325442 0.00000000 0.00000000 -0.21164299
|
|||
|
17 0.00000000 0.00000000 -0.54937528 0.41340114 0.00000000
|
|||
|
18 -0.05325442 0.00863505 0.00000000 0.00000000 -1.44885361
|
|||
|
19 0.00000000 0.00000000 -0.67394629 0.90331910 0.00000000
|
|||
|
20 0.00000000 0.00000000 -0.24678371 0.30606264 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.06078547 0.37487865 0.00000000 0.00000000 -0.19134111
|
|||
|
23 0.00000000 0.00000000 -0.24678371 0.30606264 0.00000000
|
|||
|
24 0.37487865 -0.06078547 0.00000000 0.00000000 -1.30987212
|
|||
|
25 0.00000000 0.00000000 -4.10838580 1.95667883 0.00000000
|
|||
|
26 -0.72389699 -4.46444692 0.00000000 0.00000000 0.02725279
|
|||
|
27 -1.99656136 0.32373657 0.00000000 0.00000000 0.08343469
|
|||
|
28 0.00000000 0.00000000 1.04526169 -0.22568987 0.00000000
|
|||
|
29 -0.32373657 -1.99656136 0.00000000 0.00000000 0.01218782
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -0.29326619 -1.80864317 0.00000000 0.00000000 -0.23578133
|
|||
|
32 -4.46444692 0.72389699 0.00000000 0.00000000 0.18656564
|
|||
|
33 0.00000000 0.00000000 1.04526169 -0.22568987 0.00000000
|
|||
|
34 -1.80864317 0.29326619 0.00000000 0.00000000 -1.61409849
|
|||
|
35 0.00000000 0.00000000 2.01721838 1.60072338 0.00000000
|
|||
|
36 0.00000000 0.00000000 -5.65684680 -0.17516909 0.00000000
|
|||
|
37 0.00000000 0.00000000 8.73558154 -3.10403891 0.00000000
|
|||
|
38 0.00000000 0.00000000 8.48823385 -0.68157958 0.00000000
|
|||
|
39 0.00000000 0.00000000 1.69123361 0.18118098 0.00000000
|
|||
|
40 0.25205149 1.55446219 0.00000000 0.00000000 0.02087746
|
|||
|
41 1.55446219 -0.25205149 0.00000000 0.00000000 0.14292173
|
|||
|
42 0.00000000 0.00000000 2.55113094 1.16280610 0.00000000
|
|||
|
43 -1.39071253 -8.57685880 0.00000000 0.00000000 0.18911194
|
|||
|
44 -8.57685880 1.39071253 0.00000000 0.00000000 1.29461183
|
|||
|
45 0.00000000 0.00000000 -12.12242404 -0.11110785 0.00000000
|
|||
|
46 0.10437825 0.64372580 0.00000000 0.00000000 0.06236594
|
|||
|
47 0.64372580 -0.10437825 0.00000000 0.00000000 0.42694119
|
|||
|
48 0.00000000 0.00000000 -3.03816701 -0.48057015 0.00000000
|
|||
|
49 0.00000000 0.00000000 0.54937524 0.41340113 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -0.00863508 -0.05325461 0.00000000 0.00000000 -0.21164299
|
|||
|
52 0.00000000 0.00000000 0.54937524 0.41340113 0.00000000
|
|||
|
53 -0.05325461 0.00863508 0.00000000 0.00000000 -1.44885361
|
|||
|
54 0.00000000 0.00000000 0.67394631 0.90331912 0.00000000
|
|||
|
55 0.00000000 0.00000000 0.24678379 0.30606270 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.06078550 0.37487879 0.00000000 0.00000000 -0.19134111
|
|||
|
58 0.00000000 0.00000000 0.24678379 0.30606270 0.00000000
|
|||
|
59 0.37487879 -0.06078550 0.00000000 0.00000000 -1.30987213
|
|||
|
60 0.00000000 0.00000000 4.10838590 1.95667911 0.00000000
|
|||
|
61 0.72389590 4.46444019 0.00000000 0.00000000 -0.02725280
|
|||
|
62 1.99655835 -0.32373609 0.00000000 0.00000000 -0.08343469
|
|||
|
63 0.00000000 0.00000000 1.04526167 0.22569008 0.00000000
|
|||
|
64 0.32373609 1.99655835 0.00000000 0.00000000 -0.01218782
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.29326564 1.80863980 0.00000000 0.00000000 0.23578133
|
|||
|
67 4.46444019 -0.72389590 0.00000000 0.00000000 -0.18656564
|
|||
|
68 0.00000000 0.00000000 1.04526167 0.22569008 0.00000000
|
|||
|
69 1.80863980 -0.29326564 0.00000000 0.00000000 1.61409848
|
|||
|
70 0.00000000 0.00000000 2.01721825 -1.60072298 0.00000000
|
|||
|
66 67 68 69 70
|
|||
|
1 0.00000000 0.94610084 2.57878207 57.78540146 -59.64707999
|
|||
|
2 0.00000000 34.97575612 -1.66642510 -26.93757287 32.61967017
|
|||
|
3 0.00000000 4.22739209 0.90928143 -32.89603774 42.04366933
|
|||
|
4 0.00000000 0.46524696 -0.53110259 -16.54231072 16.33865902
|
|||
|
5 0.14292173 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 -0.02087746 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 -17.50633468 4.84098844 0.80866612 0.52517135
|
|||
|
8 1.29461183 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 -0.18911194 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 0.00000000 81.82364071 -10.99140985 -1.20898397 1.98401193
|
|||
|
11 0.42694119 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 -0.06236594 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 4.83159258 1.35696212 -0.21503146 3.26514460
|
|||
|
14 0.00000000 0.11337477 0.08600035 3.66887410 -3.81356524
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 1.44885361 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.11337477 0.08600035 3.66887410 -3.81356524
|
|||
|
18 -0.21164299 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 1.44102859 3.08407151 3.45836391 -3.11630984
|
|||
|
20 0.00000000 3.79782914 -0.48253859 3.15815038 -3.81504119
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 1.30987212 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 3.79782914 -0.48253859 3.15815038 -3.81504119
|
|||
|
24 -0.19134111 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 0.00000000 18.81955514 -0.46483260 2.33125503 -1.49610976
|
|||
|
26 -0.18656564 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 0.01218782 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 -11.98312797 2.17208164 0.44526928 0.29198891
|
|||
|
29 -0.08343469 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 1.61409849 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
32 0.02725279 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 -11.98312797 2.17208164 0.44526928 0.29198891
|
|||
|
34 -0.23578133 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 -0.00000000 -23.62742274 6.59370641 -0.21799165 1.19278650
|
|||
|
36 0.00000000 -0.94610085 -2.57878209 57.78540249 59.64707899
|
|||
|
37 -0.00000000 -34.97575619 1.66642509 -26.93757342 -32.61966971
|
|||
|
38 0.00000000 -4.22739210 -0.90928142 -32.89603846 -42.04366876
|
|||
|
39 0.00000000 -0.46524695 0.53110259 -16.54231100 -16.33865873
|
|||
|
40 -0.14292173 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 0.02087746 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 -17.50633465 4.84098844 -0.80866611 0.52517136
|
|||
|
43 -1.29461183 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 0.18911194 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 0.00000000 81.82364069 -10.99140985 1.20898398 1.98401191
|
|||
|
46 -0.42694119 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 0.06236594 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 4.83159257 1.35696212 0.21503151 3.26514460
|
|||
|
49 0.00000000 -0.11337476 -0.08600035 3.66887416 3.81356517
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 1.44885361 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 -0.11337476 -0.08600035 3.66887416 3.81356517
|
|||
|
53 -0.21164299 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 -1.44102857 -3.08407150 3.45836397 3.11630978
|
|||
|
55 0.00000000 -3.79782913 0.48253859 3.15815044 3.81504113
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 1.30987213 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 -3.79782913 0.48253859 3.15815044 3.81504113
|
|||
|
59 -0.19134111 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 -0.00000000 -18.81955510 0.46483260 2.33125506 1.49610972
|
|||
|
61 0.18656564 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 -0.01218782 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 -11.98312796 2.17208164 -0.44526927 0.29198892
|
|||
|
64 0.08343469 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -1.61409848 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 -0.02725280 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 -11.98312796 2.17208164 -0.44526927 0.29198892
|
|||
|
69 0.23578133 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 -0.00000000 -23.62742276 6.59370641 0.21799168 1.19278649
|
|||
|
|
|||
|
-----------------------------------------
|
|||
|
UHF spin-down orbital coefficients
|
|||
|
-----------------------------------------
|
|||
|
1 2 3 4 5
|
|||
|
1 -0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000
|
|||
|
2 0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000
|
|||
|
3 0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000
|
|||
|
4 0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000
|
|||
|
5 0.00000000 0.00000000 0.00000000 -0.32747462 -0.34664455
|
|||
|
6 0.00000000 0.00000000 0.00000000 0.34664455 -0.32747462
|
|||
|
7 -0.00481555 0.03755222 0.02779778 0.00000000 0.00000000
|
|||
|
8 0.00000000 0.00000000 0.00000000 1.16892353 1.23735075
|
|||
|
9 0.00000000 0.00000000 0.00000000 -1.23735075 1.16892353
|
|||
|
10 -0.01140348 -0.29551255 -0.15181368 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 0.00000000 -0.57509504 -0.60876033
|
|||
|
12 0.00000000 0.00000000 0.00000000 0.60876033 -0.57509504
|
|||
|
13 -0.01856292 -0.17970646 0.05397082 0.00000000 0.00000000
|
|||
|
14 -0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 0.00000000 -0.00016269 -0.00017221
|
|||
|
17 -0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000000 0.00000000 0.00017221 -0.00016269
|
|||
|
19 -0.00282752 -0.02113450 0.01447113 0.00000000 0.00000000
|
|||
|
20 0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 0.00000000 0.00000000 0.00000000 -0.00295201 -0.00312482
|
|||
|
23 0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.00312482 -0.00295201
|
|||
|
25 -0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 -0.47912920 -0.50717678
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.22681635 -0.21427309
|
|||
|
28 -0.00001289 0.02356882 0.02048594 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 -0.21427309 -0.22681635
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 -0.21289883 -0.22536164
|
|||
|
32 0.00000000 0.00000000 0.00000000 0.50717678 -0.47912920
|
|||
|
33 -0.00001289 0.02356882 0.02048594 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.22536164 -0.21289883
|
|||
|
35 -0.00037364 0.02723556 0.07019361 0.00000000 0.00000000
|
|||
|
36 -0.80579713 0.41357361 0.03247282 0.00000000 0.00000000
|
|||
|
37 0.03604071 0.38587769 0.17642235 0.00000000 0.00000000
|
|||
|
38 0.13432250 -0.61518886 -1.56021765 0.00000000 0.00000000
|
|||
|
39 0.13457643 2.53271662 1.10976283 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 -0.32747456 -0.34664448
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.34664448 -0.32747456
|
|||
|
42 0.00481556 0.03755219 -0.02779782 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 1.16892332 1.23735053
|
|||
|
44 0.00000000 0.00000000 0.00000000 -1.23735053 1.16892332
|
|||
|
45 0.01140345 -0.29551241 0.15181399 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 -0.57509478 -0.60876006
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.60876006 -0.57509478
|
|||
|
48 0.01856291 -0.17970660 -0.05397059 0.00000000 0.00000000
|
|||
|
49 -0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.00016269 0.00017221
|
|||
|
52 -0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 -0.00017221 0.00016269
|
|||
|
54 -0.00282752 0.02113450 0.01447111 0.00000000 0.00000000
|
|||
|
55 0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 0.00295200 0.00312480
|
|||
|
58 0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 -0.00312480 0.00295200
|
|||
|
60 -0.00256892 0.24999857 0.19539659 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 -0.47912911 -0.50717669
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.22681631 -0.21427305
|
|||
|
63 0.00001289 0.02356880 -0.02048596 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 -0.21427305 -0.22681631
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 -0.21289879 -0.22536160
|
|||
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69 0.00000000 0.00000000 0.00000000 0.22536160 -0.21289879
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70 0.00037365 0.02723549 -0.07019363 0.00000000 0.00000000
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6 7 8 9 10
|
|||
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1 0.09831096 -0.23989785 0.00000000 0.00000000 -1.78412900
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2 -1.20052441 0.04032342 0.00000000 0.00000000 -0.90215346
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3 1.74418694 1.23555910 0.00000000 0.00000000 4.12662199
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4 -3.03558342 -0.43456789 0.00000000 0.00000000 -0.28317767
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5 0.00000000 0.00000000 -0.65439289 0.06730571 0.00000000
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6 0.00000000 0.00000000 0.06730571 0.65439289 0.00000000
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7 0.06035137 -0.55088688 0.00000000 0.00000000 0.13526139
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8 0.00000000 0.00000000 2.35495340 -0.24221201 0.00000000
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9 0.00000000 0.00000000 -0.24221201 -2.35495340 0.00000000
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10 -0.77502458 2.13181823 0.00000000 0.00000000 -0.48451796
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11 0.00000000 0.00000000 -2.04651585 0.21048855 0.00000000
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12 0.00000000 0.00000000 0.21048855 2.04651585 0.00000000
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13 -0.87239904 -1.63418197 0.00000000 0.00000000 0.46285356
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14 -0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795302
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.00374463 0.00038514 0.00000000
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17 -0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795302
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18 0.00000000 0.00000000 0.00038514 0.00374463 0.00000000
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19 -0.06022103 0.01190082 0.00000000 0.00000000 -0.05174736
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20 -0.30519032 -0.02508472 0.00000000 0.00000000 -0.71038775
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.15001107 0.01542896 0.00000000
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23 -0.30519032 -0.02508472 0.00000000 0.00000000 -0.71038775
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24 0.00000000 0.00000000 0.01542896 0.15001107 0.00000000
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25 -0.73983530 -0.22903419 0.00000000 0.00000000 -0.63125039
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26 0.00000000 0.00000000 -0.93280353 0.09594085 0.00000000
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27 0.00000000 0.00000000 0.04290605 0.41716242 0.00000000
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28 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
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|||
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29 0.00000000 0.00000000 -0.41716242 0.04290605 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 -0.46608374 0.04793771 0.00000000
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32 0.00000000 0.00000000 0.09594085 0.93280353 0.00000000
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|||
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33 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
|
|||
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34 0.00000000 0.00000000 0.04793771 0.46608374 0.00000000
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35 0.02866974 -0.89102056 0.00000000 0.00000000 0.15870044
|
|||
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36 -0.09831112 -0.23989777 0.00000000 0.00000000 -1.78412756
|
|||
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37 1.20052464 0.04032338 0.00000000 0.00000000 -0.90213038
|
|||
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38 -1.74418783 1.23556036 0.00000000 0.00000000 4.12678159
|
|||
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39 3.03558383 -0.43456812 0.00000000 0.00000000 -0.28317155
|
|||
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40 0.00000000 0.00000000 0.65439305 -0.06730573 0.00000000
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41 0.00000000 0.00000000 -0.06730573 -0.65439305 0.00000000
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42 0.06035142 0.55088687 0.00000000 0.00000000 -0.13526119
|
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43 0.00000000 0.00000000 -2.35495398 0.24221207 0.00000000
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44 0.00000000 0.00000000 0.24221207 2.35495398 0.00000000
|
|||
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45 -0.77502470 -2.13181821 0.00000000 0.00000000 0.48450315
|
|||
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46 0.00000000 0.00000000 2.04651607 -0.21048857 0.00000000
|
|||
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47 0.00000000 0.00000000 -0.21048857 -2.04651607 0.00000000
|
|||
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48 -0.87239882 1.63418157 0.00000000 0.00000000 -0.46293374
|
|||
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49 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
|
|||
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|||
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51 0.00000000 0.00000000 -0.00374463 0.00038514 0.00000000
|
|||
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52 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
|
|||
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53 0.00000000 0.00000000 0.00038514 0.00374463 0.00000000
|
|||
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54 0.06022104 0.01190082 0.00000000 0.00000000 -0.05174650
|
|||
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55 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
|
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.15001108 0.01542896 0.00000000
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|||
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58 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
|
|||
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59 0.00000000 0.00000000 0.01542896 0.15001108 0.00000000
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|||
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60 0.73983542 -0.22903422 0.00000000 0.00000000 -0.63123507
|
|||
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61 0.00000000 0.00000000 0.93280376 -0.09594087 0.00000000
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|||
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62 0.00000000 0.00000000 -0.04290606 -0.41716252 0.00000000
|
|||
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63 0.04734951 0.36204741 0.00000000 0.00000000 -0.09330483
|
|||
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64 0.00000000 0.00000000 0.41716252 -0.04290606 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 0.46608385 -0.04793772 0.00000000
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67 0.00000000 0.00000000 -0.09594087 -0.93280376 0.00000000
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68 0.04734951 0.36204741 0.00000000 0.00000000 -0.09330483
|
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69 0.00000000 0.00000000 -0.04793772 -0.46608385 0.00000000
|
|||
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70 0.02866979 0.89102055 0.00000000 0.00000000 -0.15870190
|
|||
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11 12 13 14 15
|
|||
|
1 -0.07612596 1.98662583 0.00000000 0.00000000 0.00000000
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2 -2.45258149 2.90954617 0.00000000 0.00000000 0.00000000
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3 -18.24389357 -8.58213967 0.00000000 0.00000000 0.00000000
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4 -0.58231355 1.65878948 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 1.33067880 -0.51863844 0.00000000
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6 0.00000000 0.00000000 0.51863844 1.33067880 0.00000000
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7 0.01446997 -0.19436930 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -5.01367094 1.95410227 0.00000000
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9 0.00000000 0.00000000 -1.95410227 -5.01367094 0.00000000
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10 -1.58665159 1.65772306 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.89640198 -0.34937697 0.00000000
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|||
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12 0.00000000 0.00000000 0.34937697 0.89640198 0.00000000
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|||
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13 -8.99664720 -0.83109746 0.00000000 0.00000000 0.00000000
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|||
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14 -0.00236102 0.02699526 0.00000000 0.00000000 -0.08395490
|
|||
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008685
|
|||
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16 0.00000000 0.00000000 -0.00242046 0.00094339 0.00000000
|
|||
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17 -0.00236102 0.02699526 0.00000000 0.00000000 0.08395490
|
|||
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18 0.00000000 0.00000000 -0.00094339 -0.00242046 0.00000000
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|||
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19 -0.09116704 0.12140225 0.00000000 0.00000000 0.00000000
|
|||
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20 0.05819255 0.91234571 0.00000000 0.00000000 0.54953919
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|||
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00056848
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|||
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22 0.00000000 0.00000000 -0.00498010 0.00194102 0.00000000
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|||
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23 0.05819255 0.91234571 0.00000000 0.00000000 -0.54953919
|
|||
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24 0.00000000 0.00000000 -0.00194102 -0.00498010 0.00000000
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25 -1.64477453 1.62457176 0.00000000 0.00000000 0.00000000
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|||
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26 0.00000000 0.00000000 1.98628927 -0.77416576 0.00000000
|
|||
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27 0.00000000 0.00000000 0.34621745 0.88829556 0.00000000
|
|||
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28 0.04213586 -0.12194041 0.00000000 0.00000000 -0.01911268
|
|||
|
29 0.00000000 0.00000000 0.88829556 -0.34621745 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001977
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31 0.00000000 0.00000000 0.88309846 -0.34419185 0.00000000
|
|||
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32 0.00000000 0.00000000 0.77416576 1.98628927 0.00000000
|
|||
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33 0.04213586 -0.12194041 0.00000000 0.00000000 0.01911268
|
|||
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34 0.00000000 0.00000000 0.34419185 0.88309846 0.00000000
|
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35 -0.16834024 -0.14523381 0.00000000 0.00000000 0.00000000
|
|||
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36 0.07614199 -1.98662665 0.00000000 0.00000000 0.00000000
|
|||
|
37 2.45258953 -2.90954651 0.00000000 0.00000000 0.00000000
|
|||
|
38 18.24385659 8.58214126 0.00000000 0.00000000 0.00000000
|
|||
|
39 0.58231607 -1.65878950 0.00000000 0.00000000 0.00000000
|
|||
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40 0.00000000 0.00000000 1.33067857 -0.51863835 0.00000000
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41 0.00000000 0.00000000 0.51863835 1.33067857 0.00000000
|
|||
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42 0.01447114 -0.19436940 0.00000000 0.00000000 0.00000000
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|||
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43 0.00000000 0.00000000 -5.01367008 1.95410193 0.00000000
|
|||
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44 0.00000000 0.00000000 -1.95410193 -5.01367008 0.00000000
|
|||
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45 -1.58665579 1.65772349 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.89640163 -0.34937683 0.00000000
|
|||
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47 0.00000000 0.00000000 0.34937683 0.89640163 0.00000000
|
|||
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48 -8.99664319 -0.83109772 0.00000000 0.00000000 0.00000000
|
|||
|
49 0.00236127 -0.02699527 0.00000000 0.00000000 -0.08395489
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008685
|
|||
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51 0.00000000 0.00000000 0.00242047 -0.00094339 0.00000000
|
|||
|
52 0.00236127 -0.02699527 0.00000000 0.00000000 0.08395489
|
|||
|
53 0.00000000 0.00000000 0.00094339 0.00242047 0.00000000
|
|||
|
54 0.09116750 -0.12140228 0.00000000 0.00000000 0.00000000
|
|||
|
55 -0.05818619 -0.91234603 0.00000000 0.00000000 0.54953912
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00056848
|
|||
|
57 0.00000000 0.00000000 0.00498018 -0.00194105 0.00000000
|
|||
|
58 -0.05818619 -0.91234603 0.00000000 0.00000000 -0.54953912
|
|||
|
59 0.00000000 0.00000000 0.00194105 0.00498018 0.00000000
|
|||
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60 1.64478022 -1.62457201 0.00000000 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 1.98628894 -0.77416563 0.00000000
|
|||
|
62 0.00000000 0.00000000 0.34621740 0.88829542 0.00000000
|
|||
|
63 0.04213667 -0.12194048 0.00000000 0.00000000 0.01911268
|
|||
|
64 0.00000000 0.00000000 0.88829542 -0.34621740 0.00000000
|
|||
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00001977
|
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66 0.00000000 0.00000000 0.88309829 -0.34419179 0.00000000
|
|||
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67 0.00000000 0.00000000 0.77416563 1.98628894 0.00000000
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|||
|
68 0.04213667 -0.12194048 0.00000000 0.00000000 -0.01911268
|
|||
|
69 0.00000000 0.00000000 0.34419179 0.88309829 0.00000000
|
|||
|
70 -0.16833888 -0.14523396 0.00000000 0.00000000 0.00000000
|
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16 17 18 19 20
|
|||
|
1 0.00000000 -0.29692141 0.00000000 0.00000000 0.00000000
|
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|
2 0.00000000 0.12940036 0.00000000 0.00000000 0.00000000
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3 0.00000000 1.45815773 0.00000000 0.00000000 0.00000000
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|
4 0.00000000 -0.27901782 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 -0.18420660 1.50131870 0.39953624
|
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6 0.00000000 0.00000000 -1.50131870 -0.18420660 -0.01155504
|
|||
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7 0.00000000 -1.18498930 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.67048922 -5.46461430 -1.62188646
|
|||
|
9 0.00000000 0.00000000 5.46461430 0.67048922 0.04690680
|
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|
10 0.00000000 4.98087457 0.00000000 0.00000000 0.00000000
|
|||
|
11 0.00000000 0.00000000 -0.24615603 2.00621832 0.23523329
|
|||
|
12 0.00000000 0.00000000 -2.00621832 -0.24615603 -0.00680321
|
|||
|
13 0.00000000 -1.61320355 0.00000000 0.00000000 0.00000000
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|||
|
14 -0.00007521 -0.03867250 0.00000000 0.00000000 0.00000000
|
|||
|
15 0.09694277 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00000000 0.00000000 -0.00129662 0.01056767 -0.11725500
|
|||
|
17 0.00007521 -0.03867250 0.00000000 0.00000000 0.00000000
|
|||
|
18 0.00000000 0.00000000 -0.01056767 -0.00129662 0.00339115
|
|||
|
19 0.00000000 0.03729000 0.00000000 0.00000000 0.00000000
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|||
|
20 0.00049232 -0.10320563 0.00000000 0.00000000 0.00000000
|
|||
|
21 -0.63455320 0.00000000 0.00000000 0.00000000 0.00000000
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|||
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22 0.00000000 0.00000000 -0.09568580 0.77985741 0.79018174
|
|||
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23 -0.00049232 -0.10320563 0.00000000 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 -0.77985741 -0.09568580 -0.02285295
|
|||
|
25 0.00000000 -0.89688011 0.00000000 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 -0.26492931 2.15922417 0.57584554
|
|||
|
27 0.00000000 0.00000000 -0.96563440 -0.11847999 -0.00744794
|
|||
|
28 -0.00001712 -0.79541589 0.00000000 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 -0.11847999 0.96563440 0.25752596
|
|||
|
30 0.02206942 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 -0.14060153 1.14592914 0.24374244
|
|||
|
32 0.00000000 0.00000000 -2.15922417 -0.26492931 -0.01665411
|
|||
|
33 0.00001712 -0.79541589 0.00000000 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 -1.14592914 -0.14060153 -0.00704931
|
|||
|
35 0.00000000 -2.03902222 0.00000000 0.00000000 0.00000000
|
|||
|
36 0.00000000 -0.29692160 0.00000000 0.00000000 0.00000000
|
|||
|
37 0.00000000 0.12940061 0.00000000 0.00000000 0.00000000
|
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|
38 0.00000000 1.45815910 0.00000000 0.00000000 0.00000000
|
|||
|
39 0.00000000 -0.27901777 0.00000000 0.00000000 0.00000000
|
|||
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40 0.00000000 0.00000000 0.18420662 -1.50131892 0.39953647
|
|||
|
41 0.00000000 0.00000000 1.50131892 0.18420662 -0.01155505
|
|||
|
42 0.00000000 1.18498931 0.00000000 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 -0.67048931 5.46461505 -1.62188733
|
|||
|
44 0.00000000 0.00000000 -5.46461505 -0.67048931 0.04690682
|
|||
|
45 0.00000000 -4.98087474 0.00000000 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.24615604 -2.00621843 0.23523347
|
|||
|
47 0.00000000 0.00000000 2.00621843 0.24615604 -0.00680322
|
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|
48 0.00000000 1.61320293 0.00000000 0.00000000 0.00000000
|
|||
|
49 -0.00007521 -0.03867250 0.00000000 0.00000000 0.00000000
|
|||
|
50 0.09694276 0.00000000 0.00000000 0.00000000 0.00000000
|
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|
51 0.00000000 0.00000000 -0.00129662 0.01056768 0.11725500
|
|||
|
52 0.00007521 -0.03867250 0.00000000 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 -0.01056768 -0.00129662 -0.00339115
|
|||
|
54 0.00000000 0.03729001 0.00000000 0.00000000 0.00000000
|
|||
|
55 0.00049232 -0.10320567 0.00000000 0.00000000 0.00000000
|
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56 -0.63455312 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.09568579 0.77985731 -0.79018174
|
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58 -0.00049232 -0.10320567 0.00000000 0.00000000 0.00000000
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|||
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59 0.00000000 0.00000000 -0.77985731 -0.09568579 0.02285295
|
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60 0.00000000 -0.89687990 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.26492935 -2.15922449 0.57584587
|
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62 0.00000000 0.00000000 0.96563455 0.11848001 -0.00744795
|
|||
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63 0.00001712 0.79541589 0.00000000 0.00000000 0.00000000
|
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64 0.00000000 0.00000000 0.11848001 -0.96563455 0.25752610
|
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65 -0.02206942 0.00000000 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.14060155 -1.14592929 0.24374260
|
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67 0.00000000 0.00000000 2.15922449 0.26492935 -0.01665412
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68 -0.00001712 0.79541589 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 1.14592929 0.14060155 -0.00704931
|
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|
70 0.00000000 2.03902220 0.00000000 0.00000000 0.00000000
|
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21 22 23 24 25
|
|||
|
1 0.00000000 0.00000000 0.00000000 -0.26100084 0.98568644
|
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|
2 0.00000000 0.00000000 0.00000000 6.74767653 0.78872060
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3 0.00000000 0.00000000 0.00000000 11.22155419 -3.63406038
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4 0.00000000 0.00000000 0.00000000 1.13356645 0.20046421
|
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5 -0.01155504 0.00000000 0.00000000 0.00000000 0.00000000
|
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6 -0.39953624 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -0.31229462 0.21714319
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8 0.04690680 0.00000000 0.00000000 0.00000000 0.00000000
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9 1.62188646 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 5.22100230 -0.67419560
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11 -0.00680321 0.00000000 0.00000000 0.00000000 0.00000000
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12 -0.23523329 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 7.03252275 -0.68602459
|
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14 0.00000000 0.10090681 0.00008617 0.02336280 0.02817170
|
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15 0.00000000 0.00009950 -0.11651715 0.00000000 0.00000000
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16 0.00339115 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00000000 -0.10090681 -0.00008617 0.02336280 0.02817170
|
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18 0.11725500 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.28322660 0.14692814
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20 0.00000000 -0.93308385 -0.00079679 0.33880484 1.51373199
|
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21 0.00000000 -0.00092005 1.07743242 0.00000000 0.00000000
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22 -0.02285295 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.93308385 0.00079679 0.33880484 1.51373199
|
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24 -0.79018174 0.00000000 0.00000000 0.00000000 0.00000000
|
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|||
|
23 0.13236482 -1.55949627 -0.80129834 0.00000000 0.00000000
|
|||
|
24 0.00000000 0.00000000 0.00000000 0.04244257 -0.05338028
|
|||
|
25 0.00000000 -6.35092366 -0.09741275 0.00000000 0.00000000
|
|||
|
26 0.00000000 0.00000000 0.00000000 2.46736890 1.96180093
|
|||
|
27 0.00000000 0.00000000 0.00000000 0.87734405 -1.10344092
|
|||
|
28 0.50636065 1.93997566 -1.03501669 0.00000000 0.00000000
|
|||
|
29 0.00000000 0.00000000 0.00000000 1.10344092 0.87734405
|
|||
|
30 -0.17263969 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.00000000 0.00000000 0.00000000 1.23888889 0.98503851
|
|||
|
32 0.00000000 0.00000000 0.00000000 1.96180093 -2.46736890
|
|||
|
33 -0.50636065 1.93997566 -1.03501669 0.00000000 0.00000000
|
|||
|
34 0.00000000 0.00000000 0.00000000 0.98503851 -1.23888889
|
|||
|
35 0.00000000 2.98610669 -2.04748779 0.00000000 0.00000000
|
|||
|
36 0.00000000 6.68163856 -8.31071790 0.00000000 0.00000000
|
|||
|
37 0.00000000 10.25118050 1.50038958 0.00000000 0.00000000
|
|||
|
38 0.00000000 -3.22236827 5.72989342 0.00000000 0.00000000
|
|||
|
39 0.00000000 -1.09847792 2.20192625 0.00000000 0.00000000
|
|||
|
40 0.00000000 0.00000000 0.00000000 0.54780601 0.43555965
|
|||
|
41 0.00000000 0.00000000 0.00000000 0.43555965 -0.54780601
|
|||
|
42 0.00000000 3.59814344 0.71353056 0.00000000 0.00000000
|
|||
|
43 0.00000000 0.00000000 0.00000000 -4.42875737 -3.52129766
|
|||
|
44 0.00000000 0.00000000 0.00000000 -3.52129766 4.42875737
|
|||
|
45 0.00000000 -18.65529176 -4.02270780 0.00000000 0.00000000
|
|||
|
46 0.00000000 0.00000000 0.00000000 0.30492785 0.24244763
|
|||
|
47 0.00000000 0.00000000 0.00000000 0.24244763 -0.30492785
|
|||
|
48 0.00000000 -1.97458705 0.05860596 0.00000000 0.00000000
|
|||
|
49 -0.68915108 -0.37426081 0.49912024 0.00000000 0.00000000
|
|||
|
50 0.23496065 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00000000 0.00000000 0.00000000 0.07010128 0.05573741
|
|||
|
52 0.68915108 -0.37426081 0.49912024 0.00000000 0.00000000
|
|||
|
53 0.00000000 0.00000000 0.00000000 0.05573741 -0.07010128
|
|||
|
54 0.00000000 1.14592993 -0.08146195 0.00000000 0.00000000
|
|||
|
55 0.13236484 1.55949562 -0.80129961 0.00000000 0.00000000
|
|||
|
56 -0.04512875 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 0.00000000 0.00000000 0.00000000 -0.05338093 -0.04244309
|
|||
|
58 -0.13236484 1.55949562 -0.80129961 0.00000000 0.00000000
|
|||
|
59 0.00000000 0.00000000 0.00000000 -0.04244309 0.05338093
|
|||
|
60 0.00000000 6.35092358 -0.09741826 0.00000000 0.00000000
|
|||
|
61 0.00000000 0.00000000 0.00000000 2.46736120 1.96179481
|
|||
|
62 0.00000000 0.00000000 0.00000000 0.87734131 -1.10343747
|
|||
|
63 0.50636065 1.93997650 1.03501501 0.00000000 0.00000000
|
|||
|
64 0.00000000 0.00000000 0.00000000 1.10343747 0.87734131
|
|||
|
65 -0.17263969 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 0.00000000 0.00000000 0.00000000 1.23888577 0.98503603
|
|||
|
67 0.00000000 0.00000000 0.00000000 1.96179481 -2.46736120
|
|||
|
68 -0.50636065 1.93997650 1.03501501 0.00000000 0.00000000
|
|||
|
69 0.00000000 0.00000000 0.00000000 0.98503603 -1.23888577
|
|||
|
70 0.00000000 2.98610836 2.04748514 0.00000000 0.00000000
|
|||
|
61 62 63 64 65
|
|||
|
1 0.00000000 0.00000000 -5.65684680 -0.17516909 0.00000000
|
|||
|
2 0.00000000 0.00000000 8.73558154 -3.10403891 0.00000000
|
|||
|
3 0.00000000 0.00000000 8.48823385 -0.68157958 0.00000000
|
|||
|
4 0.00000000 0.00000000 1.69123361 0.18118098 0.00000000
|
|||
|
5 0.23648259 1.55690675 0.00000000 0.00000000 0.04322976
|
|||
|
6 1.55690675 -0.23648259 0.00000000 0.00000000 0.13781755
|
|||
|
7 0.00000000 0.00000000 -2.55113094 -1.16280610 0.00000000
|
|||
|
8 -1.30480999 -8.59034686 0.00000000 0.00000000 0.39158326
|
|||
|
9 -8.59034686 1.30480999 0.00000000 0.00000000 1.24837722
|
|||
|
10 0.00000000 0.00000000 12.12242404 0.11110785 0.00000000
|
|||
|
11 0.09793094 0.64473813 0.00000000 0.00000000 0.12913757
|
|||
|
12 0.64473813 -0.09793094 0.00000000 0.00000000 0.41169380
|
|||
|
13 0.00000000 0.00000000 3.03816701 0.48057015 0.00000000
|
|||
|
14 0.00000000 0.00000000 0.54937524 0.41340113 0.00000000
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 0.00810170 0.05333836 0.00000000 0.00000000 0.43823701
|
|||
|
17 0.00000000 0.00000000 0.54937524 0.41340113 0.00000000
|
|||
|
18 0.05333836 -0.00810170 0.00000000 0.00000000 1.39711054
|
|||
|
19 0.00000000 0.00000000 0.67394631 0.90331912 0.00000000
|
|||
|
20 0.00000000 0.00000000 0.24678379 0.30606270 0.00000000
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -0.05703085 -0.37546832 0.00000000 0.00000000 0.39619906
|
|||
|
23 0.00000000 0.00000000 0.24678379 0.30606270 0.00000000
|
|||
|
24 -0.37546832 0.05703085 0.00000000 0.00000000 1.26309252
|
|||
|
25 0.00000000 0.00000000 4.10838590 1.95667911 0.00000000
|
|||
|
26 0.67918177 4.47146102 0.00000000 0.00000000 -0.05643080
|
|||
|
27 1.99969816 -0.30373932 0.00000000 0.00000000 -0.08045498
|
|||
|
28 0.00000000 0.00000000 -1.04526167 -0.22569008 0.00000000
|
|||
|
29 0.30373932 1.99969816 0.00000000 0.00000000 -0.02523662
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 0.27515100 1.81148409 0.00000000 0.00000000 0.48821888
|
|||
|
32 4.47146102 -0.67918177 0.00000000 0.00000000 -0.17990281
|
|||
|
33 0.00000000 0.00000000 -1.04526167 -0.22569008 0.00000000
|
|||
|
34 1.81148409 -0.27515100 0.00000000 0.00000000 1.55645401
|
|||
|
35 0.00000000 0.00000000 -2.01721825 1.60072298 0.00000000
|
|||
|
36 0.00000000 0.00000000 5.65684766 -0.17516916 0.00000000
|
|||
|
37 0.00000000 0.00000000 -8.73558181 -3.10403944 0.00000000
|
|||
|
38 0.00000000 0.00000000 -8.48823445 -0.68157956 0.00000000
|
|||
|
39 0.00000000 0.00000000 -1.69123383 0.18118099 0.00000000
|
|||
|
40 -0.23648282 -1.55690824 0.00000000 0.00000000 -0.04322976
|
|||
|
41 -1.55690824 0.23648282 0.00000000 0.00000000 -0.13781755
|
|||
|
42 0.00000000 0.00000000 -2.55113092 1.16280583 0.00000000
|
|||
|
43 1.30481183 8.59035895 0.00000000 0.00000000 -0.39158326
|
|||
|
44 8.59035895 -1.30481183 0.00000000 0.00000000 -1.24837722
|
|||
|
45 0.00000000 0.00000000 12.12242415 -0.11110653 0.00000000
|
|||
|
46 -0.09793107 -0.64473896 0.00000000 0.00000000 -0.12913757
|
|||
|
47 -0.64473896 0.09793107 0.00000000 0.00000000 -0.41169380
|
|||
|
48 0.00000000 0.00000000 3.03816700 -0.48057010 0.00000000
|
|||
|
49 0.00000000 0.00000000 -0.54937528 0.41340114 0.00000000
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 0.00810167 0.05333817 0.00000000 0.00000000 0.43823701
|
|||
|
52 0.00000000 0.00000000 -0.54937528 0.41340114 0.00000000
|
|||
|
53 0.05333817 -0.00810167 0.00000000 0.00000000 1.39711054
|
|||
|
54 0.00000000 0.00000000 -0.67394629 0.90331910 0.00000000
|
|||
|
55 0.00000000 0.00000000 -0.24678371 0.30606264 0.00000000
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 -0.05703083 -0.37546818 0.00000000 0.00000000 0.39619906
|
|||
|
58 0.00000000 0.00000000 -0.24678371 0.30606264 0.00000000
|
|||
|
59 -0.37546818 0.05703083 0.00000000 0.00000000 1.26309252
|
|||
|
60 0.00000000 0.00000000 -4.10838580 1.95667883 0.00000000
|
|||
|
61 -0.67918280 -4.47146776 0.00000000 0.00000000 0.05643080
|
|||
|
62 -1.99970117 0.30373978 0.00000000 0.00000000 0.08045498
|
|||
|
63 0.00000000 0.00000000 -1.04526169 0.22568987 0.00000000
|
|||
|
64 -0.30373978 -1.99970117 0.00000000 0.00000000 0.02523662
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 -0.27515151 -1.81148746 0.00000000 0.00000000 -0.48821888
|
|||
|
67 -4.47146776 0.67918280 0.00000000 0.00000000 0.17990280
|
|||
|
68 0.00000000 0.00000000 -1.04526169 0.22568987 0.00000000
|
|||
|
69 -1.81148746 0.27515151 0.00000000 0.00000000 -1.55645401
|
|||
|
70 0.00000000 0.00000000 -2.01721838 -1.60072338 0.00000000
|
|||
|
66 67 68 69 70
|
|||
|
1 0.00000000 0.94610085 2.57878209 57.78540249 -59.64707899
|
|||
|
2 -0.00000000 34.97575619 -1.66642509 -26.93757342 32.61966971
|
|||
|
3 0.00000000 4.22739210 0.90928142 -32.89603845 42.04366876
|
|||
|
4 0.00000000 0.46524695 -0.53110259 -16.54231100 16.33865873
|
|||
|
5 -0.13781755 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
6 0.04322976 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
7 0.00000000 -17.50633465 4.84098844 0.80866611 0.52517136
|
|||
|
8 -1.24837722 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
9 0.39158326 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
10 -0.00000000 81.82364069 -10.99140985 -1.20898398 1.98401191
|
|||
|
11 -0.41169380 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
12 0.12913757 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
13 0.00000000 4.83159257 1.35696212 -0.21503151 3.26514460
|
|||
|
14 0.00000000 0.11337476 0.08600035 3.66887416 -3.81356517
|
|||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
16 -1.39711054 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
17 0.00000000 0.11337476 0.08600035 3.66887416 -3.81356517
|
|||
|
18 0.43823701 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
19 0.00000000 1.44102857 3.08407150 3.45836397 -3.11630978
|
|||
|
20 0.00000000 3.79782913 -0.48253859 3.15815044 -3.81504113
|
|||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
22 -1.26309252 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
23 0.00000000 3.79782913 -0.48253859 3.15815044 -3.81504113
|
|||
|
24 0.39619906 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
25 -0.00000000 18.81955510 -0.46483260 2.33125506 -1.49610972
|
|||
|
26 0.17990281 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
27 -0.02523662 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
28 0.00000000 -11.98312796 2.17208164 0.44526927 0.29198892
|
|||
|
29 0.08045498 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
31 -1.55645401 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
32 -0.05643080 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
33 0.00000000 -11.98312796 2.17208164 0.44526927 0.29198892
|
|||
|
34 0.48821888 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
35 0.00000000 -23.62742276 6.59370641 -0.21799168 1.19278649
|
|||
|
36 0.00000000 -0.94610084 -2.57878207 57.78540147 59.64707999
|
|||
|
37 0.00000000 -34.97575612 1.66642510 -26.93757287 -32.61967017
|
|||
|
38 0.00000000 -4.22739210 -0.90928143 -32.89603774 -42.04366932
|
|||
|
39 0.00000000 -0.46524696 0.53110259 -16.54231072 -16.33865902
|
|||
|
40 0.13781755 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
41 -0.04322976 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
42 0.00000000 -17.50633468 4.84098844 -0.80866612 0.52517135
|
|||
|
43 1.24837722 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
44 -0.39158326 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
45 -0.00000000 81.82364071 -10.99140985 1.20898397 1.98401193
|
|||
|
46 0.41169380 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
47 -0.12913757 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
48 0.00000000 4.83159258 1.35696212 0.21503146 3.26514460
|
|||
|
49 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524
|
|||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
51 -1.39711054 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
52 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524
|
|||
|
53 0.43823701 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
54 0.00000000 -1.44102859 -3.08407151 3.45836391 3.11630983
|
|||
|
55 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119
|
|||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
57 -1.26309252 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
58 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119
|
|||
|
59 0.39619906 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
60 0.00000000 -18.81955514 0.46483260 2.33125503 1.49610976
|
|||
|
61 -0.17990280 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
62 0.02523662 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
63 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891
|
|||
|
64 -0.08045498 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
66 1.55645401 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
67 0.05643080 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
68 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891
|
|||
|
69 -0.48821888 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
70 0.00000000 -23.62742274 6.59370641 0.21799165 1.19278650
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-up orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 -0.57705862
|
|||
|
2 0.13693448
|
|||
|
3 0.21349167
|
|||
|
4 0.45602971
|
|||
|
5 0.45602971
|
|||
|
6 0.46924722
|
|||
|
7 0.73890828
|
|||
|
8 0.75646033
|
|||
|
9 0.75646033
|
|||
|
10 1.06275997
|
|||
|
11 1.06496623
|
|||
|
12 1.32498468
|
|||
|
13 1.70188506
|
|||
|
14 1.70188506
|
|||
|
15 1.93293091
|
|||
|
16 1.93293091
|
|||
|
17 2.03301077
|
|||
|
18 2.17773254
|
|||
|
19 2.17773254
|
|||
|
20 2.47052991
|
|||
|
21 2.47052991
|
|||
|
22 2.53132318
|
|||
|
23 2.53132318
|
|||
|
24 2.58347850
|
|||
|
25 2.93776044
|
|||
|
26 3.23850395
|
|||
|
27 3.23850395
|
|||
|
28 3.27740196
|
|||
|
29 3.43687701
|
|||
|
30 4.28246350
|
|||
|
31 4.28246350
|
|||
|
32 4.44877315
|
|||
|
33 4.84044109
|
|||
|
34 4.84044109
|
|||
|
35 4.98348016
|
|||
|
36 5.71692077
|
|||
|
37 5.71692077
|
|||
|
38 6.08647803
|
|||
|
39 6.08647803
|
|||
|
40 6.66022238
|
|||
|
41 6.66022238
|
|||
|
42 7.39622304
|
|||
|
43 7.39622304
|
|||
|
44 7.47440787
|
|||
|
45 7.47440787
|
|||
|
46 7.56996526
|
|||
|
47 7.69765332
|
|||
|
48 7.69765332
|
|||
|
49 7.70367077
|
|||
|
50 8.02375628
|
|||
|
51 8.02375628
|
|||
|
52 8.30317487
|
|||
|
53 8.30317487
|
|||
|
54 8.74477733
|
|||
|
55 8.87617880
|
|||
|
56 8.87617880
|
|||
|
57 9.44279413
|
|||
|
58 9.52191064
|
|||
|
59 9.81773083
|
|||
|
60 9.81773083
|
|||
|
61 9.84288571
|
|||
|
62 9.84288571
|
|||
|
63 9.92686324
|
|||
|
64 12.03962931
|
|||
|
65 12.13003330
|
|||
|
66 12.13003330
|
|||
|
67 12.24953167
|
|||
|
68 15.27182360
|
|||
|
69 24.68579228
|
|||
|
70 25.69592662
|
|||
|
|
|||
|
---------------------------------------
|
|||
|
UHF spin-down orbital energies
|
|||
|
---------------------------------------
|
|||
|
1
|
|||
|
1 -0.57705862
|
|||
|
2 0.13693448
|
|||
|
3 0.21349167
|
|||
|
4 0.45602971
|
|||
|
5 0.45602971
|
|||
|
6 0.46924722
|
|||
|
7 0.73890828
|
|||
|
8 0.75646033
|
|||
|
9 0.75646033
|
|||
|
10 1.06275997
|
|||
|
11 1.06496623
|
|||
|
12 1.32498468
|
|||
|
13 1.70188506
|
|||
|
14 1.70188506
|
|||
|
15 1.93293091
|
|||
|
16 1.93293091
|
|||
|
17 2.03301077
|
|||
|
18 2.17773254
|
|||
|
19 2.17773254
|
|||
|
20 2.47052991
|
|||
|
21 2.47052991
|
|||
|
22 2.53132318
|
|||
|
23 2.53132318
|
|||
|
24 2.58347850
|
|||
|
25 2.93776044
|
|||
|
26 3.23850395
|
|||
|
27 3.23850395
|
|||
|
28 3.27740196
|
|||
|
29 3.43687701
|
|||
|
30 4.28246350
|
|||
|
31 4.28246350
|
|||
|
32 4.44877315
|
|||
|
33 4.84044109
|
|||
|
34 4.84044109
|
|||
|
35 4.98348016
|
|||
|
36 5.71692077
|
|||
|
37 5.71692077
|
|||
|
38 6.08647803
|
|||
|
39 6.08647803
|
|||
|
40 6.66022238
|
|||
|
41 6.66022238
|
|||
|
42 7.39622304
|
|||
|
43 7.39622304
|
|||
|
44 7.47440787
|
|||
|
45 7.47440787
|
|||
|
46 7.56996526
|
|||
|
47 7.69765332
|
|||
|
48 7.69765332
|
|||
|
49 7.70367077
|
|||
|
50 8.02375628
|
|||
|
51 8.02375628
|
|||
|
52 8.30317487
|
|||
|
53 8.30317487
|
|||
|
54 8.74477733
|
|||
|
55 8.87617880
|
|||
|
56 8.87617880
|
|||
|
57 9.44279413
|
|||
|
58 9.52191064
|
|||
|
59 9.81773083
|
|||
|
60 9.81773083
|
|||
|
61 9.84288571
|
|||
|
62 9.84288571
|
|||
|
63 9.92686324
|
|||
|
64 12.03962931
|
|||
|
65 12.13003330
|
|||
|
66 12.13003330
|
|||
|
67 12.24953167
|
|||
|
68 15.27182360
|
|||
|
69 24.68579228
|
|||
|
70 25.69592662
|
|||
|
|
|||
|
Total CPU time for UHF = 3.664 seconds
|
|||
|
|
|||
|
|
|||
|
AO to MO transformation... Please be patient
|
|||
|
|
|||
|
Total CPU time for AO to MO transformation = 15.802 seconds
|
|||
|
|
|||
|
|
|||
|
************************************************
|
|||
|
| One-shot G0W0 calculation |
|
|||
|
| *** Unrestricted version *** |
|
|||
|
************************************************
|
|||
|
|
|||
|
Tamm-Dancoff approximation activated!
|
|||
|
|
|||
|
|
|||
|
-------------------------------------------------------------
|
|||
|
RPA@UHF calculation: spin-conserved manifold
|
|||
|
-------------------------------------------------------------
|
|||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|||
|
-------------------------------------------------------------
|
|||
|
| 1 | 0.713993 | 19.428742 |
|
|||
|
| 2 | 0.757618 | 20.615828 |
|
|||
|
| 3 | 0.790550 | 21.511969 |
|
|||
|
| 4 | 0.846642 | 23.038310 |
|
|||
|
| 5 | 1.033088 | 28.111765 |
|
|||
|
| 6 | 1.033088 | 28.111765 |
|
|||
|
| 7 | 1.046306 | 28.471432 |
|
|||
|
| 8 | 1.132967 | 30.829594 |
|
|||
|
| 9 | 1.132967 | 30.829594 |
|
|||
|
| 10 | 1.183593 | 32.207210 |
|
|||
|
| 11 | 1.315967 | 35.809283 |
|
|||
|
| 12 | 1.333519 | 36.286899 |
|
|||
|
| 13 | 1.333519 | 36.286899 |
|
|||
|
| 14 | 1.363166 | 37.093636 |
|
|||
|
| 15 | 1.365280 | 37.151165 |
|
|||
|
| 16 | 1.365280 | 37.151165 |
|
|||
|
| 17 | 1.639819 | 44.621737 |
|
|||
|
| 18 | 1.642025 | 44.681772 |
|
|||
|
| 19 | 1.661934 | 45.223518 |
|
|||
|
| 20 | 1.747391 | 47.548941 |
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
*** Quasiparticle energies obtained by linearization ***
|
|||
|
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
Unrestricted one-shot G0W0 calculation (eV)
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
| | e_HF | Sig_c | Z | e_QP |
|
|||
|
| #| up dw | up dw | up dw | up dw |
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
| 1| -15.702565 -15.702565| -0.445422 -0.445422| 0.953618 0.953618| -16.127328 -16.127328|
|
|||
|
| 2| 3.726177 3.726177| -0.266267 -0.266267| 0.990818 0.990818| 3.462355 3.462355|
|
|||
|
| 3| 5.809404 5.809404| -0.243366 -0.243366| 0.993057 0.993057| 5.567728 5.567728|
|
|||
|
| 4| 12.409201 12.409201| -0.581174 -0.581174| 0.984880 0.984880| 11.836814 11.836814|
|
|||
|
| 5| 12.409201 12.409201| -0.581174 -0.581174| 0.984880 0.984880| 11.836814 11.836814|
|
|||
|
| 6| 12.768867 12.768867| -0.747324 -0.747324| 0.975297 0.975297| 12.040005 12.040005|
|
|||
|
| 7| 20.106718 20.106718| -0.891153 -0.891153| 0.932403 0.932403| 19.275805 19.275805|
|
|||
|
| 8| 20.584334 20.584334| -0.658117 -0.658117| 0.973950 0.973950| 19.943361 19.943361|
|
|||
|
| 9| 20.584334 20.584334| -0.658117 -0.658117| 0.973950 0.973950| 19.943361 19.943361|
|
|||
|
| 10| 28.919172 28.919172| 1.424133 1.424133| 0.075738 0.075738| 29.027032 29.027032|
|
|||
|
| 11| 28.979207 28.979207| -0.535666 -0.535666| 0.967275 0.967275| 28.461070 28.461070|
|
|||
|
| 12| 36.054670 36.054670| 3.738070 3.738070| 0.046948 0.046948| 36.230163 36.230163|
|
|||
|
| 13| 46.310651 46.310651| -1.307421 -1.307421| 0.907506 0.907506| 45.124159 45.124159|
|
|||
|
| 14| 46.310651 46.310651| -1.307421 -1.307421| 0.907506 0.907506| 45.124159 45.124159|
|
|||
|
| 15| 52.597729 52.597729| -0.741290 -0.741290| 0.896768 0.896768| 51.932964 51.932964|
|
|||
|
| 16| 52.597729 52.597729| -0.741290 -0.741290| 0.896768 0.896768| 51.932964 51.932964|
|
|||
|
| 17| 55.321041 55.321041| -1.668827 -1.668827| 0.646104 0.646104| 54.242805 54.242805|
|
|||
|
| 18| 59.259121 59.259121| -1.626827 -1.626827| 0.834224 0.834224| 57.901983 57.901983|
|
|||
|
| 19| 59.259121 59.259121| -1.626827 -1.626827| 0.834224 0.834224| 57.901983 57.901983|
|
|||
|
| 20| 67.226543 67.226543| -1.267201 -1.267201| 0.855870 0.855870| 66.141984 66.141984|
|
|||
|
| 21| 67.226543 67.226543| -1.267201 -1.267201| 0.855870 0.855870| 66.141984 66.141984|
|
|||
|
| 22| 68.880812 68.880812| -1.539833 -1.539833| 0.869349 0.869349| 67.542159 67.542159|
|
|||
|
| 23| 68.880812 68.880812| -1.539833 -1.539833| 0.869349 0.869349| 67.542159 67.542159|
|
|||
|
| 24| 70.300031 70.300031| -1.991060 -1.991060| 0.795956 0.795956| 68.715234 68.715234|
|
|||
|
| 25| 79.940533 79.940533| 1.712921 1.712921| 0.429418 0.429418| 80.676092 80.676092|
|
|||
|
| 26| 88.124181 88.124181| 2.589248 2.589248| 0.069712 0.069712| 88.304683 88.304683|
|
|||
|
| 27| 88.124181 88.124181| 2.589248 2.589248| 0.069712 0.069712| 88.304683 88.304683|
|
|||
|
| 28| 89.182650 89.182650| -2.623540 -2.623540| 0.070629 0.070629| 88.997352 88.997352|
|
|||
|
| 29| 93.522187 93.522187| 0.087908 0.087908| 0.320898 0.320898| 93.550397 93.550397|
|
|||
|
| 30| 116.531767 116.531767| -0.239417 -0.239417| 0.598566 0.598566| 116.388460 116.388460|
|
|||
|
| 31| 116.531767 116.531767| -0.239417 -0.239417| 0.598566 0.598566| 116.388460 116.388460|
|
|||
|
| 32| 121.057284 121.057284| -6.547273 -6.547273| 0.055874 0.055874| 120.691462 120.691462|
|
|||
|
| 33| 131.715111 131.715111| -2.430543 -2.430543| 0.365585 0.365585| 130.826542 130.826542|
|
|||
|
| 34| 131.715111 131.715111| -2.430543 -2.430543| 0.365585 0.365585| 130.826542 130.826542|
|
|||
|
| 35| 135.607402 135.607402| -1.403069 -1.403069| 0.302293 0.302293| 135.183265 135.183265|
|
|||
|
| 36| 155.565338 155.565338| -0.658760 -0.658760| 0.930866 0.930866| 154.952121 154.952121|
|
|||
|
| 37| 155.565338 155.565338| -0.658760 -0.658760| 0.930866 0.930866| 154.952121 154.952121|
|
|||
|
| 38| 165.621503 165.621503| -0.116972 -0.116972| 0.561498 0.561498| 165.555823 165.555823|
|
|||
|
| 39| 165.621503 165.621503| -0.116972 -0.116972| 0.561498 0.561498| 165.555823 165.555823|
|
|||
|
| 40| 181.233882 181.233882| -2.087830 -2.087830| 0.736288 0.736288| 179.696638 179.696638|
|
|||
|
| 41| 181.233882 181.233882| -2.087830 -2.087830| 0.736288 0.736288| 179.696638 179.696638|
|
|||
|
| 42| 201.261480 201.261480| 4.225048 4.225048| 0.054393 0.054393| 201.491293 201.491293|
|
|||
|
| 43| 201.261480 201.261480| 4.225048 4.225048| 0.054393 0.054393| 201.491293 201.491293|
|
|||
|
| 44| 203.388998 203.388998| -1.658422 -1.658422| 0.817898 0.817898| 202.032578 202.032578|
|
|||
|
| 45| 203.388998 203.388998| -1.658422 -1.658422| 0.817898 0.817898| 202.032578 202.032578|
|
|||
|
| 46| 205.989247 205.989247| -1.623681 -1.623681| 0.768181 0.768181| 204.741966 204.741966|
|
|||
|
| 47| 209.463816 209.463816| -0.890704 -0.890704| 0.772572 0.772572| 208.775684 208.775684|
|
|||
|
| 48| 209.463816 209.463816| -0.890704 -0.890704| 0.772572 0.772572| 208.775684 208.775684|
|
|||
|
| 49| 209.627559 209.627559| -0.604675 -0.604675| 0.677339 0.677339| 209.217990 209.217990|
|
|||
|
| 50| 218.337529 218.337529| -4.641666 -4.641666| 0.141757 0.141757| 217.679541 217.679541|
|
|||
|
| 51| 218.337529 218.337529| -4.641666 -4.641666| 0.141757 0.141757| 217.679541 217.679541|
|
|||
|
| 52| 225.940897 225.940897| -2.209719 -2.209719| 0.201954 0.201954| 225.494636 225.494636|
|
|||
|
| 53| 225.940897 225.940897| -2.209719 -2.209719| 0.201954 0.201954| 225.494636 225.494636|
|
|||
|
| 54| 237.957512 237.957512| -3.664247 -3.664247| 0.088871 0.088871| 237.631868 237.631868|
|
|||
|
| 55| 241.533128 241.533128| -3.044855 -3.044855| 0.597883 0.597883| 239.712661 239.712661|
|
|||
|
| 56| 241.533128 241.533128| -3.044855 -3.044855| 0.597883 0.597883| 239.712661 239.712661|
|
|||
|
| 57| 256.951516 256.951516| -2.727388 -2.727388| 0.886046 0.886046| 254.534924 254.534924|
|
|||
|
| 58| 259.104386 259.104386| -3.276722 -3.276722| 0.558915 0.558915| 257.272977 257.272977|
|
|||
|
| 59| 267.154063 267.154063| -2.234449 -2.234449| 0.561125 0.561125| 265.900258 265.900258|
|
|||
|
| 60| 267.154063 267.154063| -2.234449 -2.234449| 0.561125 0.561125| 265.900258 265.900258|
|
|||
|
| 61| 267.838563 267.838563| -2.868304 -2.868304| 0.675245 0.675245| 265.901756 265.901756|
|
|||
|
| 62| 267.838563 267.838563| -2.868304 -2.868304| 0.675245 0.675245| 265.901756 265.901756|
|
|||
|
| 63| 270.123708 270.123708| -18.121871 -18.121871| 0.018099 0.018099| 269.795718 269.795718|
|
|||
|
| 64| 327.615001 327.615001| 3.610485 3.610485| 0.275240 0.275240| 328.608750 328.608750|
|
|||
|
| 65| 330.075019 330.075019| -1.192487 -1.192487| 0.721899 0.721899| 329.214163 329.214163|
|
|||
|
| 66| 330.075019 330.075019| -1.192487 -1.192487| 0.721899 0.721899| 329.214163 329.214163|
|
|||
|
| 67| 333.326735 333.326735| 0.814751 0.814751| 0.159233 0.159233| 333.456470 333.456470|
|
|||
|
| 68| 415.567487 415.567487| -1.205454 -1.205454| 0.199863 0.199863| 415.326562 415.326562|
|
|||
|
| 69| 671.734623 671.734623| -1.609295 -1.609295| 0.815320 0.815320| 670.422532 670.422532|
|
|||
|
| 70| 699.221778 699.221778| -3.934448 -3.934448| 0.621693 0.621693| 696.775757 696.775757|
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
UG0W0 HOMO energy: -16.127328 eV
|
|||
|
UG0W0 LUMO energy: 3.462355 eV
|
|||
|
UG0W0 HOMO-LUMO gap : 19.589683 eV
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
RPA@UG0W0 total energy : -1.188204 au
|
|||
|
RPA@UG0W0 correlation energy: -0.057445 au
|
|||
|
GM@UG0W0 total energy : -1.237941 au
|
|||
|
GM@UG0W0 correlation energy: -0.107182 au
|
|||
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
-------------------------------------------------------------
|
|||
|
BSE@UGW |