2590 lines
186 KiB
Plaintext
2590 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.501288 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 = 1.116 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 |
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| 40 | -1.1307590187 | -0.6381132847 | 0.000000 |
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| 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
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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
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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
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Hartree energy: 1.2762265694 au
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Hartree aa energy: 0.3190566423 au
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Hartree ab energy: 0.6381132847 au
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Hartree bb energy: 0.3190566424 au
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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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-------------------------------------------------
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Electronic energy: -1.7922305320 au
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Nuclear repulsion: 0.6614715133 au
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UHF energy: -1.1307590187 au
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-------------------------------------------------
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UHF HOMO a energy: -15.702565 eV
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UHF LUMO a energy: 3.726177 eV
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UHF HOMOa-LUMOa gap: 19.428742 eV
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-------------------------------------------------
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UHF HOMO b energy: -15.702565 eV
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UHF LUMO b energy: 3.726177 eV
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UHF HOMOb-LUMOb gap : 19.428742 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.000000
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<S**2> (exact) : 0.000000
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<S**2> : 0.000000
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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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
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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
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9 0.00000000 0.00000000 0.00000000 -0.72025237 1.54228875
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10 0.01140345 0.29551241 -0.15181399 0.00000000 0.00000000
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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
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13 0.01856291 0.17970660 0.05397059 0.00000000 0.00000000
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14 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00021465 0.00010024
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|
17 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00010024 -0.00021465
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19 0.00282752 0.02113450 0.01447111 0.00000000 0.00000000
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20 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00389489 0.00181892
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|
23 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000
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|
24 0.00000000 0.00000000 0.00000000 0.00181892 -0.00389489
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|
25 0.00256892 0.24999857 0.19539659 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.63216759 0.29522371
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27 0.00000000 0.00000000 0.00000000 0.13202806 -0.28271394
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28 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.28271394 0.13202806
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.28090072 0.13118128
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32 0.00000000 0.00000000 0.00000000 0.29522371 -0.63216759
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33 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.13118128 -0.28090072
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35 0.00037365 -0.02723549 0.07019363 0.00000000 0.00000000
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36 0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000
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37 -0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000
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38 -0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000
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39 -0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.43207318 0.20177916
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41 0.00000000 0.00000000 0.00000000 0.20177916 -0.43207318
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42 -0.00481555 -0.03755222 -0.02779778 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -1.54228902 -0.72025250
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44 0.00000000 0.00000000 0.00000000 -0.72025250 1.54228902
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45 -0.01140348 0.29551255 0.15181368 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.75878596 0.35435478
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47 0.00000000 0.00000000 0.00000000 0.35435478 -0.75878596
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48 -0.01856292 0.17970646 -0.05397082 0.00000000 0.00000000
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|
49 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00021465 -0.00010024
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52 0.00101091 -0.00571430 0.01282247 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.00010024 0.00021465
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54 0.00282752 -0.02113450 0.01447113 0.00000000 0.00000000
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55 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
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|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 -0.00389491 -0.00181893
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58 -0.00012941 -0.10507200 0.19172471 0.00000000 0.00000000
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|
59 0.00000000 0.00000000 0.00000000 -0.00181893 0.00389491
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|
60 0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.63216771 0.29522376
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62 0.00000000 0.00000000 0.00000000 0.13202808 -0.28271399
|
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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
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|
1 0.09831112 0.23989777 0.00000000 0.00000000 -1.78412756
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|
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
|
|
17 -0.01259921 0.01428575 0.00000000 0.00000000 -0.02795299
|
|
18 0.00000000 0.00000000 -0.00001084 0.00376437 0.00000000
|
|
19 -0.06022104 -0.01190082 0.00000000 0.00000000 -0.05174650
|
|
20 -0.30519047 0.02508476 0.00000000 0.00000000 -0.71038793
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.15080182 0.00043411 0.00000000
|
|
23 -0.30519047 0.02508476 0.00000000 0.00000000 -0.71038793
|
|
24 0.00000000 0.00000000 -0.00043411 0.15080182 0.00000000
|
|
25 -0.73983542 0.22903422 0.00000000 0.00000000 -0.63123507
|
|
26 0.00000000 0.00000000 0.93772076 0.00269940 0.00000000
|
|
27 0.00000000 0.00000000 -0.00120721 0.41936147 0.00000000
|
|
28 0.04734951 0.36204741 0.00000000 0.00000000 0.09330483
|
|
29 0.00000000 0.00000000 0.41936147 0.00120721 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.46854067 0.00134878 0.00000000
|
|
32 0.00000000 0.00000000 -0.00269940 0.93772076 0.00000000
|
|
33 0.04734951 0.36204741 0.00000000 0.00000000 0.09330483
|
|
34 0.00000000 0.00000000 -0.00134878 0.46854067 0.00000000
|
|
35 0.02866979 0.89102055 0.00000000 0.00000000 0.15870190
|
|
36 -0.09831096 0.23989785 0.00000000 0.00000000 -1.78412900
|
|
37 1.20052441 -0.04032342 0.00000000 0.00000000 -0.90215346
|
|
38 -1.74418694 -1.23555910 0.00000000 0.00000000 4.12662200
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|
39 3.03558342 0.43456789 0.00000000 0.00000000 -0.28317767
|
|
40 0.00000000 0.00000000 -0.65784233 -0.00189372 0.00000000
|
|
41 0.00000000 0.00000000 0.00189372 -0.65784233 0.00000000
|
|
42 0.06035137 -0.55088688 0.00000000 0.00000000 -0.13526139
|
|
43 0.00000000 0.00000000 2.36736684 0.00681490 0.00000000
|
|
44 0.00000000 0.00000000 -0.00681490 2.36736684 0.00000000
|
|
45 -0.77502458 2.13181823 0.00000000 0.00000000 0.48451796
|
|
46 0.00000000 0.00000000 -2.05730345 -0.00592233 0.00000000
|
|
47 0.00000000 0.00000000 0.00592233 -2.05730345 0.00000000
|
|
48 -0.87239904 -1.63418197 0.00000000 0.00000000 -0.46285357
|
|
49 0.01259921 0.01428575 0.00000000 0.00000000 -0.02795302
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00376437 0.00001084 0.00000000
|
|
52 0.01259921 0.01428575 0.00000000 0.00000000 -0.02795302
|
|
53 0.00000000 0.00000000 -0.00001084 0.00376437 0.00000000
|
|
54 0.06022103 -0.01190082 0.00000000 0.00000000 -0.05174736
|
|
55 0.30519032 0.02508472 0.00000000 0.00000000 -0.71038775
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.15080181 0.00043411 0.00000000
|
|
58 0.30519032 0.02508472 0.00000000 0.00000000 -0.71038775
|
|
59 0.00000000 0.00000000 -0.00043411 0.15080181 0.00000000
|
|
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16 17 18 19 20
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21 22 23 24 25
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26 27 28 29 30
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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
|
|
67 0.00000000 0.00000000 0.00000000 0.50717669 -0.47912911
|
|
68 0.00001289 0.02356880 -0.02048596 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.22536160 -0.21289879
|
|
70 0.00037365 0.02723549 -0.07019363 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 0.09831096 -0.23989785 0.00000000 0.00000000 -1.78412900
|
|
2 -1.20052441 0.04032342 0.00000000 0.00000000 -0.90215346
|
|
3 1.74418694 1.23555910 0.00000000 0.00000000 4.12662199
|
|
4 -3.03558342 -0.43456789 0.00000000 0.00000000 -0.28317767
|
|
5 0.00000000 0.00000000 -0.65439289 0.06730571 0.00000000
|
|
6 0.00000000 0.00000000 0.06730571 0.65439289 0.00000000
|
|
7 0.06035137 -0.55088688 0.00000000 0.00000000 0.13526139
|
|
8 0.00000000 0.00000000 2.35495340 -0.24221201 0.00000000
|
|
9 0.00000000 0.00000000 -0.24221201 -2.35495340 0.00000000
|
|
10 -0.77502458 2.13181823 0.00000000 0.00000000 -0.48451796
|
|
11 0.00000000 0.00000000 -2.04651585 0.21048855 0.00000000
|
|
12 0.00000000 0.00000000 0.21048855 2.04651585 0.00000000
|
|
13 -0.87239904 -1.63418197 0.00000000 0.00000000 0.46285356
|
|
14 -0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795302
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00374463 0.00038514 0.00000000
|
|
17 -0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795302
|
|
18 0.00000000 0.00000000 0.00038514 0.00374463 0.00000000
|
|
19 -0.06022103 0.01190082 0.00000000 0.00000000 -0.05174736
|
|
20 -0.30519032 -0.02508472 0.00000000 0.00000000 -0.71038775
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.15001107 0.01542896 0.00000000
|
|
23 -0.30519032 -0.02508472 0.00000000 0.00000000 -0.71038775
|
|
24 0.00000000 0.00000000 0.01542896 0.15001107 0.00000000
|
|
25 -0.73983530 -0.22903419 0.00000000 0.00000000 -0.63125039
|
|
26 0.00000000 0.00000000 -0.93280353 0.09594085 0.00000000
|
|
27 0.00000000 0.00000000 0.04290605 0.41716242 0.00000000
|
|
28 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
|
|
29 0.00000000 0.00000000 -0.41716242 0.04290605 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.46608374 0.04793771 0.00000000
|
|
32 0.00000000 0.00000000 0.09594085 0.93280353 0.00000000
|
|
33 0.04734949 -0.36204741 0.00000000 0.00000000 0.09330525
|
|
34 0.00000000 0.00000000 0.04793771 0.46608374 0.00000000
|
|
35 0.02866974 -0.89102056 0.00000000 0.00000000 0.15870044
|
|
36 -0.09831112 -0.23989777 0.00000000 0.00000000 -1.78412756
|
|
37 1.20052464 0.04032338 0.00000000 0.00000000 -0.90213038
|
|
38 -1.74418783 1.23556036 0.00000000 0.00000000 4.12678159
|
|
39 3.03558383 -0.43456812 0.00000000 0.00000000 -0.28317155
|
|
40 0.00000000 0.00000000 0.65439305 -0.06730573 0.00000000
|
|
41 0.00000000 0.00000000 -0.06730573 -0.65439305 0.00000000
|
|
42 0.06035142 0.55088687 0.00000000 0.00000000 -0.13526119
|
|
43 0.00000000 0.00000000 -2.35495398 0.24221207 0.00000000
|
|
44 0.00000000 0.00000000 0.24221207 2.35495398 0.00000000
|
|
45 -0.77502470 -2.13181821 0.00000000 0.00000000 0.48450315
|
|
46 0.00000000 0.00000000 2.04651607 -0.21048857 0.00000000
|
|
47 0.00000000 0.00000000 -0.21048857 -2.04651607 0.00000000
|
|
48 -0.87239882 1.63418157 0.00000000 0.00000000 -0.46293374
|
|
49 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00374463 0.00038514 0.00000000
|
|
52 0.01259921 -0.01428575 0.00000000 0.00000000 -0.02795299
|
|
53 0.00000000 0.00000000 0.00038514 0.00374463 0.00000000
|
|
54 0.06022104 0.01190082 0.00000000 0.00000000 -0.05174650
|
|
55 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.15001108 0.01542896 0.00000000
|
|
58 0.30519047 -0.02508476 0.00000000 0.00000000 -0.71038793
|
|
59 0.00000000 0.00000000 0.01542896 0.15001108 0.00000000
|
|
60 0.73983542 -0.22903422 0.00000000 0.00000000 -0.63123507
|
|
61 0.00000000 0.00000000 0.93280376 -0.09594087 0.00000000
|
|
62 0.00000000 0.00000000 -0.04290606 -0.41716252 0.00000000
|
|
63 0.04734951 0.36204741 0.00000000 0.00000000 -0.09330483
|
|
64 0.00000000 0.00000000 0.41716252 -0.04290606 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.46608385 -0.04793772 0.00000000
|
|
67 0.00000000 0.00000000 -0.09594087 -0.93280376 0.00000000
|
|
68 0.04734951 0.36204741 0.00000000 0.00000000 -0.09330483
|
|
69 0.00000000 0.00000000 -0.04793772 -0.46608385 0.00000000
|
|
70 0.02866979 0.89102055 0.00000000 0.00000000 -0.15870190
|
|
11 12 13 14 15
|
|
1 -0.07612596 1.98662583 0.00000000 0.00000000 0.00000000
|
|
2 -2.45258149 2.90954617 0.00000000 0.00000000 0.00000000
|
|
3 -18.24389357 -8.58213967 0.00000000 0.00000000 0.00000000
|
|
4 -0.58231355 1.65878948 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.33067880 -0.51863844 0.00000000
|
|
6 0.00000000 0.00000000 0.51863844 1.33067880 0.00000000
|
|
7 0.01446997 -0.19436930 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -5.01367094 1.95410227 0.00000000
|
|
9 0.00000000 0.00000000 -1.95410227 -5.01367094 0.00000000
|
|
10 -1.58665159 1.65772306 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.89640198 -0.34937697 0.00000000
|
|
12 0.00000000 0.00000000 0.34937697 0.89640198 0.00000000
|
|
13 -8.99664720 -0.83109746 0.00000000 0.00000000 0.00000000
|
|
14 -0.00236102 0.02699526 0.00000000 0.00000000 -0.08395490
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008685
|
|
16 0.00000000 0.00000000 -0.00242046 0.00094339 0.00000000
|
|
17 -0.00236102 0.02699526 0.00000000 0.00000000 0.08395490
|
|
18 0.00000000 0.00000000 -0.00094339 -0.00242046 0.00000000
|
|
19 -0.09116704 0.12140225 0.00000000 0.00000000 0.00000000
|
|
20 0.05819255 0.91234571 0.00000000 0.00000000 0.54953919
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00056848
|
|
22 0.00000000 0.00000000 -0.00498010 0.00194102 0.00000000
|
|
23 0.05819255 0.91234571 0.00000000 0.00000000 -0.54953919
|
|
24 0.00000000 0.00000000 -0.00194102 -0.00498010 0.00000000
|
|
25 -1.64477453 1.62457176 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 1.98628927 -0.77416576 0.00000000
|
|
27 0.00000000 0.00000000 0.34621745 0.88829556 0.00000000
|
|
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
|
|
31 0.00000000 0.00000000 0.88309846 -0.34419185 0.00000000
|
|
32 0.00000000 0.00000000 0.77416576 1.98628927 0.00000000
|
|
33 0.04213586 -0.12194041 0.00000000 0.00000000 0.01911268
|
|
34 0.00000000 0.00000000 0.34419185 0.88309846 0.00000000
|
|
35 -0.16834024 -0.14523381 0.00000000 0.00000000 0.00000000
|
|
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
|
|
40 0.00000000 0.00000000 1.33067857 -0.51863835 0.00000000
|
|
41 0.00000000 0.00000000 0.51863835 1.33067857 0.00000000
|
|
42 0.01447114 -0.19436940 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -5.01367008 1.95410193 0.00000000
|
|
44 0.00000000 0.00000000 -1.95410193 -5.01367008 0.00000000
|
|
45 -1.58665579 1.65772349 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.89640163 -0.34937683 0.00000000
|
|
47 0.00000000 0.00000000 0.34937683 0.89640163 0.00000000
|
|
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
|
|
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
|
|
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
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00001977
|
|
66 0.00000000 0.00000000 0.88309829 -0.34419179 0.00000000
|
|
67 0.00000000 0.00000000 0.77416563 1.98628894 0.00000000
|
|
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
|
|
16 17 18 19 20
|
|
1 0.00000000 -0.29692141 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.12940036 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 1.45815773 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 -0.27901782 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.18420660 1.50131870 0.39953624
|
|
6 0.00000000 0.00000000 -1.50131870 -0.18420660 -0.01155504
|
|
7 0.00000000 -1.18498930 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.67048922 -5.46461430 -1.62188646
|
|
9 0.00000000 0.00000000 5.46461430 0.67048922 0.04690680
|
|
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
|
|
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
|
|
20 0.00049232 -0.10320563 0.00000000 0.00000000 0.00000000
|
|
21 -0.63455320 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.09568580 0.77985741 0.79018174
|
|
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
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36 37 38 39 40
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21 0.04512875 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.05338028 0.04244257
|
|
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 = 3.447 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.445 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.335130 | 9.119363 |
|
|
| 2 | 0.470407 | 12.800439 |
|
|
| 3 | 0.474931 | 12.923529 |
|
|
| 4 | 0.562683 | 15.311396 |
|
|
| 5 | 0.589097 | 16.030142 |
|
|
| 6 | 0.589097 | 16.030142 |
|
|
| 7 | 0.663831 | 18.063751 |
|
|
| 8 | 0.713709 | 19.421018 |
|
|
| 9 | 0.713709 | 19.421018 |
|
|
| 10 | 0.785026 | 21.361645 |
|
|
| 11 | 0.935229 | 25.448876 |
|
|
| 12 | 0.957389 | 26.051880 |
|
|
| 13 | 0.957389 | 26.051880 |
|
|
| 14 | 0.988022 | 26.885440 |
|
|
| 15 | 0.994247 | 27.054833 |
|
|
| 16 | 0.994247 | 27.054833 |
|
|
| 17 | 1.196222 | 32.550860 |
|
|
| 18 | 1.295689 | 35.257490 |
|
|
| 19 | 1.305949 | 35.536688 |
|
|
| 20 | 1.319501 | 35.905439 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
2 -0.000000 -0.000000 1.297680 1.683974 0.528102
|
|
3 0.000000 0.000000 0.000010 0.000000 0.000000
|
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -1.200965 0.219655 0.000000 1.490564 0.709220
|
|
9 -0.219655 -1.200965 0.000000 1.490564 0.709220
|
|
10 -0.000000 -0.000000 -0.706854 0.499643 0.261488
|
|
11 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
13 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
18 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
19 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
20 0.000000 0.000000 0.018161 0.000330 0.000290
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.119363 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.630518
|
|
1A -> 6A = -0.312084
|
|
1B -> 2B = 0.630518
|
|
1B -> 6B = -0.312084
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 12.800439 eV f = 0.5281 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.704246
|
|
1B -> 2B = -0.704246
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.923529 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.697025
|
|
1B -> 3B = -0.697025
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 15.311396 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.706794
|
|
1B -> 3B = 0.706794
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 16.030142 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.514824
|
|
1A -> 5A = 0.479703
|
|
1B -> 4B = -0.293362
|
|
1B -> 5B = 0.639607
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.030142 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.479703
|
|
1A -> 5A = 0.514824
|
|
1B -> 4B = -0.639607
|
|
1B -> 5B = -0.293362
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 18.063751 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.319874
|
|
1A -> 6A = -0.619732
|
|
1A -> 12A = 0.105805
|
|
1B -> 2B = -0.319874
|
|
1B -> 6B = -0.619732
|
|
1B -> 12B = -0.105805
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 19.421018 eV f = 0.7092 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.576303
|
|
1A -> 5A = -0.409518
|
|
1B -> 4B = -0.570043
|
|
1B -> 5B = -0.418189
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 19.421018 eV f = 0.7092 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.409518
|
|
1A -> 5A = 0.576303
|
|
1B -> 4B = 0.418189
|
|
1B -> 5B = -0.570043
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 21.361645 eV f = 0.2615 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.703867
|
|
1B -> 6B = -0.703867
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 25.448876 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.701610
|
|
1B -> 7B = 0.701610
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 26.051880 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.705659
|
|
1B -> 8B = 0.702391
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 26.051880 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.705659
|
|
1B -> 9B = -0.702391
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 26.885440 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.703929
|
|
1B -> 7B = 0.703929
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 27.054833 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.703726
|
|
1B -> 8B = -0.706602
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 27.054833 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.703726
|
|
1B -> 9B = 0.706602
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.550860 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.698063
|
|
1B -> 10B = 0.698063
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 35.257490 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.696224
|
|
1B -> 11B = 0.696224
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 35.536688 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.703977
|
|
1B -> 10B = -0.703977
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 35.905439 eV f = 0.0003 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.706381
|
|
1B -> 11B = -0.706381
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.208321
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 20.016 seconds
|
|
|