2620 lines
186 KiB
Plaintext
2620 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000126 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.590537 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 3.8739385572
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------------------
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Nuclear repulsion energy = 0.2581352247
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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 = 1.199 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 | -0.8974825449 | -0.4718283018 | 1.000000 |
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| 2 | -0.9299468977 | -0.4411047732 | 0.036045 |
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| 3 | -0.9456603790 | -0.4553298522 | 0.045047 |
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| 4 | -0.9667651371 | -0.4919507862 | 0.048095 |
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| 5 | -0.9861802895 | -0.5349340970 | 0.039371 |
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| 6 | -0.9972331659 | -0.5689914558 | 0.025667 |
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| 7 | -1.0015968155 | -0.5902568705 | 0.014568 |
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| 8 | -1.0029822436 | -0.6020812132 | 0.007717 |
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| 9 | -1.0033749028 | -0.6083320732 | 0.003963 |
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| 10 | -1.0034800960 | -0.6115622142 | 0.002009 |
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| 11 | -1.0035075067 | -0.6132126288 | 0.001013 |
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| 12 | -1.0035145519 | -0.6140507465 | 0.000510 |
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| 13 | -1.0035163503 | -0.6144748778 | 0.000256 |
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| 14 | -1.0035168078 | -0.6146890724 | 0.000129 |
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| 15 | -1.0035169240 | -0.6147971139 | 0.000065 |
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| 16 | -1.0035169535 | -0.6148515715 | 0.000033 |
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| 17 | -1.0035169610 | -0.6148790086 | 0.000016 |
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| 18 | -1.0035169629 | -0.6148928286 | 0.000008 |
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| 19 | -1.0035169633 | -0.6148997885 | 0.000004 |
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| 20 | -1.0035169635 | -0.6149032933 | 0.000002 |
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| 21 | -1.0035169635 | -0.6149050581 | 0.000001 |
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| 22 | -1.0035169635 | -0.6149059467 | 0.000001 |
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| 23 | -1.0035169635 | -0.6149063942 | 0.000000 |
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| 24 | -1.0035169635 | -0.6149066194 | 0.000000 |
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| 25 | -1.0035169635 | -0.6149067329 | 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: -1.5255362934 au
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One-electron a energy: -0.7627681467 au
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One-electron b energy: -0.7627681467 au
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Kinetic energy: 0.9784859673 au
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Kinetic a energy: 0.4892429836 au
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Kinetic b energy: 0.4892429836 au
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Potential energy: -2.5040222606 au
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Potential a energy: -1.2520111303 au
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Potential b energy: -1.2520111303 au
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-------------------------------------------------
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Two-electron energy: 0.2638841052 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.2638841052 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.8787908380 au
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Hartree aa energy: 0.3074533664 au
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Hartree ab energy: 0.2638841052 au
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Hartree bb energy: 0.3074533664 au
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Exchange energy: -0.6149067329 au
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Exchange a energy: -0.3074533664 au
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Exchange b energy: -0.3074533664 au
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-------------------------------------------------
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Electronic energy: -1.2616521882 au
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Nuclear repulsion: 0.2581352247 au
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UHF energy: -1.0035169635 au
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-------------------------------------------------
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UHF HOMO a energy: -13.575326 eV
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UHF LUMO a energy: 1.559178 eV
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UHF HOMOa-LUMOa gap: 15.134504 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.575326 eV
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UHF LUMO b energy: 1.559178 eV
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UHF HOMOb-LUMOb gap : 15.134504 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.159747
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<S**2> (exact) : 0.000000
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<S**2> : 0.916127
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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 0.08045931 0.74479779 0.03794722 -0.01245768 0.00000000
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2 -0.00739701 0.02163062 0.02103697 0.35980321 0.00000000
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3 -0.02215798 -0.77836779 -0.34469899 -2.98564742 0.00000000
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4 -0.01335335 0.96838399 -0.24626919 2.13207903 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.39780055
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.05166503
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7 0.00058463 0.00654073 -0.09811934 -0.04835097 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 1.44616647
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.18782335
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10 0.00135641 -0.02614290 0.35584803 0.16784635 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.74598726
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.09688637
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13 0.00626527 0.01363245 -0.17728617 -0.07716532 0.00000000
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14 0.00037960 0.00885991 0.00532321 0.02559046 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 0.00000000 0.00097556
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17 0.00037960 0.00885991 0.00532321 0.02559046 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00012670
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19 0.00035169 0.00816128 0.00150107 0.02166312 0.00000000
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20 0.00031949 0.07703411 0.03462423 0.31422160 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 0.00000000 -0.00831532
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23 0.00031949 0.07703411 0.03462423 0.31422160 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00107997
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25 0.00186709 0.08005805 0.05061751 0.33318892 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.58283518
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.03385260
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28 -0.00000529 0.00437068 -0.06741376 -0.03216403 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26065182
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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 0.00000000 -0.25917629
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.07569672
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33 -0.00000529 0.00437068 -0.06741376 -0.03216403 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03366096
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35 0.00008511 0.01010235 -0.14149314 -0.06789670 0.00000000
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36 0.99941077 -0.19327989 0.11116100 0.11329224 0.00000000
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|
37 -0.00652693 -0.00807485 0.24714570 -0.05331875 0.00000000
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38 -0.00591830 -0.00488915 -2.64558335 0.36484925 0.00000000
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39 -0.00147533 -0.24615972 2.18609992 -0.76679190 0.00000000
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|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.58515830
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.07599844
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|
42 -0.00057262 0.00504771 0.04859430 0.14168326 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 0.00000000 2.11040082
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.27409192
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45 0.00189968 -0.02753821 -0.16616747 -0.50791014 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 -1.18820008
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|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.15431952
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|
48 -0.00357309 -0.01441265 0.09429495 0.28748736 0.00000000
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|
49 0.00078951 0.00043992 0.02475299 -0.00046169 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 0.00000000 -0.00028321
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52 0.00078951 0.00043992 0.02475299 -0.00046169 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003678
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54 0.00064388 -0.00027195 0.02104869 -0.00437113 0.00000000
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55 0.00038849 -0.00218691 0.27215811 -0.03764682 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 0.00000000 0.00434160
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58 0.00038849 -0.00218691 0.27215811 -0.03764682 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00056387
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60 0.00134578 0.00290788 0.28866177 -0.02386631 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.85286336
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.04953655
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63 -0.00028357 0.00488593 0.03246407 0.09547979 0.00000000
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|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.38141209
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|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.38039285
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.11076709
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|
68 -0.00028357 0.00488593 0.03246407 0.09547979 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 -0.04940417
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70 -0.00079212 0.00876990 0.06805805 0.20371247 0.00000000
|
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6 7 8 9 10
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1 0.00000000 -0.09668931 0.00000000 0.00000000 0.26344861
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2 0.00000000 0.12104105 0.00000000 0.00000000 0.02585344
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3 0.00000000 -0.82908863 0.00000000 0.00000000 -0.45229363
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4 0.00000000 0.36088256 0.00000000 0.00000000 0.82379356
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5 -0.05166503 0.00000000 0.66882344 -0.07882374 0.00000000
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6 0.39780055 0.00000000 -0.07882374 -0.66882344 0.00000000
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|
7 0.00000000 0.42594415 0.00000000 0.00000000 0.73129480
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8 0.18782335 0.00000000 -2.43725939 0.28724157 0.00000000
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|
9 -1.44616647 0.00000000 0.28724157 2.43725939 0.00000000
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10 0.00000000 -1.53152375 0.00000000 0.00000000 -2.69507025
|
|
11 -0.09688637 0.00000000 1.35224173 -0.15936754 0.00000000
|
|
12 0.74598726 0.00000000 -0.15936754 -1.35224173 0.00000000
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|
13 0.00000000 0.79118307 0.00000000 0.00000000 1.77721237
|
|
14 0.00000000 0.00300397 0.00000000 0.00000000 0.00461920
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00012670 0.00000000 0.00189977 -0.00022390 0.00000000
|
|
17 0.00000000 0.00300397 0.00000000 0.00000000 0.00461920
|
|
18 -0.00097556 0.00000000 -0.00022390 -0.00189977 0.00000000
|
|
19 0.00000000 0.01403430 0.00000000 0.00000000 0.00238462
|
|
20 0.00000000 0.10279578 0.00000000 0.00000000 0.04559213
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00107997 0.00000000 -0.01199339 0.00141347 0.00000000
|
|
23 0.00000000 0.10279578 0.00000000 0.00000000 0.04559213
|
|
24 0.00831532 0.00000000 0.00141347 0.01199339 0.00000000
|
|
25 0.00000000 0.04718185 0.00000000 0.00000000 0.04603352
|
|
26 -0.07569672 0.00000000 0.97268797 -0.11463549 0.00000000
|
|
27 0.26065182 0.00000000 -0.05126655 -0.43499929 0.00000000
|
|
28 0.00000000 0.28101533 0.00000000 0.00000000 0.46632457
|
|
29 -0.03385260 0.00000000 0.43499929 -0.05126655 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.03366096 0.00000000 0.43583875 -0.05136548 0.00000000
|
|
32 0.58283518 0.00000000 -0.11463549 -0.97268797 0.00000000
|
|
33 0.00000000 0.28101533 0.00000000 0.00000000 0.46632457
|
|
34 0.25917629 0.00000000 -0.05136548 -0.43583875 0.00000000
|
|
35 0.00000000 0.61306942 0.00000000 0.00000000 1.06176683
|
|
36 0.00000000 -0.02545905 0.00000000 0.00000000 -0.40323432
|
|
37 0.00000000 0.05624988 0.00000000 0.00000000 -0.08783108
|
|
38 0.00000000 -0.47935563 0.00000000 0.00000000 0.77885853
|
|
39 0.00000000 0.24847425 0.00000000 0.00000000 -0.86151496
|
|
40 -0.07599844 0.00000000 -0.41018232 0.04834176 0.00000000
|
|
41 0.58515830 0.00000000 0.04834176 0.41018232 0.00000000
|
|
42 0.00000000 -0.47897088 0.00000000 0.00000000 0.61467665
|
|
43 0.27409192 0.00000000 1.48229323 -0.17469467 0.00000000
|
|
44 -2.11040082 0.00000000 -0.17469467 -1.48229323 0.00000000
|
|
45 0.00000000 1.71000186 0.00000000 0.00000000 -2.25807765
|
|
46 -0.15431952 0.00000000 -0.90215440 0.10632280 0.00000000
|
|
47 1.18820008 0.00000000 0.10632280 0.90215440 0.00000000
|
|
48 0.00000000 -0.98433681 0.00000000 0.00000000 1.60525048
|
|
49 0.00000000 0.00095102 0.00000000 0.00000000 -0.00786620
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00003678 0.00000000 0.00280800 -0.00033094 0.00000000
|
|
52 0.00000000 0.00095102 0.00000000 0.00000000 -0.00786620
|
|
53 0.00028321 0.00000000 -0.00033094 -0.00280800 0.00000000
|
|
54 0.00000000 0.01155561 0.00000000 0.00000000 -0.00360853
|
|
55 0.00000000 0.06397858 0.00000000 0.00000000 -0.08792531
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00056387 0.00000000 -0.01927465 0.00227160 0.00000000
|
|
58 0.00000000 0.06397858 0.00000000 0.00000000 -0.08792531
|
|
59 -0.00434160 0.00000000 0.00227160 0.01927465 0.00000000
|
|
60 0.00000000 0.00847566 0.00000000 0.00000000 -0.09250229
|
|
61 -0.11076709 0.00000000 -0.59309461 0.06989877 0.00000000
|
|
62 0.38141209 0.00000000 0.03125968 0.26523997 0.00000000
|
|
63 0.00000000 -0.31334086 0.00000000 0.00000000 0.38849353
|
|
64 -0.04953655 0.00000000 -0.26523997 0.03125968 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.04940417 0.00000000 -0.26637819 0.03139382 0.00000000
|
|
67 0.85286336 0.00000000 0.06989877 0.59309461 0.00000000
|
|
68 0.00000000 -0.31334086 0.00000000 0.00000000 0.38849353
|
|
69 0.38039285 0.00000000 0.03139382 0.26637819 0.00000000
|
|
70 0.00000000 -0.68817329 0.00000000 0.00000000 0.89212565
|
|
11 12 13 14 15
|
|
1 0.89527726 2.81600255 -0.49543913 0.00000000 0.00000000
|
|
2 0.23155801 1.34287283 -0.07141223 0.00000000 0.00000000
|
|
3 -1.52636430 -6.64884333 1.02913997 0.00000000 0.00000000
|
|
4 -0.03453294 0.63713942 -0.11842736 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.62283260 0.19847035
|
|
6 0.00000000 0.00000000 0.00000000 0.19847035 0.62283260
|
|
7 0.19462259 -0.10962923 1.33357810 0.00000000 0.00000000
|
|
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|
63 0.00000000 -1.29056274 -1.72826533 -0.07848047 -0.16653949
|
|
64 -0.13825239 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.13803890 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -2.34118748 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -1.29056274 -1.72826533 -0.07848047 -0.16653949
|
|
69 -1.04539403 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -2.95385708 -3.66927976 -0.08799460 -0.28815954
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.99941077 -0.19327989 -0.11116100 0.11329224 0.00000000
|
|
2 0.00652693 -0.00807485 -0.24714570 -0.05331875 0.00000000
|
|
3 0.00591830 -0.00488915 2.64558335 0.36484925 0.00000000
|
|
4 0.00147533 -0.24615972 -2.18609992 -0.76679190 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45298706
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.37813850
|
|
7 -0.00057262 -0.00504771 0.04859430 -0.14168326 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.63371904
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.36377421
|
|
10 0.00189968 0.02753821 -0.16616747 0.50791014 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.91981821
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.76783358
|
|
13 -0.00357309 0.01441265 0.09429495 -0.28748736 0.00000000
|
|
14 -0.00078951 0.00043992 -0.02475299 -0.00046169 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00021924
|
|
17 -0.00078951 0.00043992 -0.02475299 -0.00046169 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018301
|
|
19 -0.00064388 -0.00027195 -0.02104869 -0.00437113 0.00000000
|
|
20 -0.00038849 -0.00218691 -0.27215811 -0.03764682 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00336095
|
|
23 -0.00038849 -0.00218691 -0.27215811 -0.03764682 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00280561
|
|
25 -0.00134578 0.00290788 -0.28866178 -0.02386631 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.66022487
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.24647449
|
|
28 -0.00028357 -0.00488593 0.03246407 -0.09547979 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29526154
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29447252
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.55113372
|
|
33 -0.00028357 -0.00488593 0.03246407 -0.09547979 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.24581585
|
|
35 -0.00079212 -0.00876990 0.06805805 -0.20371247 0.00000000
|
|
36 -0.08045931 0.74479779 -0.03794722 -0.01245768 0.00000000
|
|
37 0.00739701 0.02163062 -0.02103697 0.35980321 0.00000000
|
|
38 0.02215798 -0.77836779 0.34469899 -2.98564742 0.00000000
|
|
39 0.01335335 0.96838399 0.24626919 2.13207903 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.30794830
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.25706497
|
|
42 0.00058463 -0.00654073 -0.09811934 0.04835097 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.11951705
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.93453552
|
|
45 0.00135641 0.02614290 0.35584803 -0.16784635 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.57748916
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.48206870
|
|
48 0.00626527 -0.01363245 -0.17728617 0.07716532 0.00000000
|
|
49 -0.00037960 0.00885991 -0.00532321 0.02559046 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00075521
|
|
52 -0.00037960 0.00885991 -0.00532321 0.02559046 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00063042
|
|
54 -0.00035169 0.00816128 -0.00150107 0.02166312 0.00000000
|
|
55 -0.00031949 0.07703411 -0.03462423 0.31422160 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00643712
|
|
58 -0.00031949 0.07703411 -0.03462423 0.31422160 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00537349
|
|
60 -0.00186709 0.08005805 -0.05061751 0.33318892 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.45118867
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.16843731
|
|
63 -0.00000529 -0.00437068 -0.06741376 0.03216403 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.20177771
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.20063546
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.37663726
|
|
68 -0.00000529 -0.00437068 -0.06741376 0.03216403 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.16748380
|
|
70 0.00008511 -0.01010235 -0.14149314 0.06789670 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.02545905 0.00000000 0.00000000 -0.40323432
|
|
2 0.00000000 0.05624988 0.00000000 0.00000000 -0.08783108
|
|
3 0.00000000 -0.47935563 0.00000000 0.00000000 0.77885853
|
|
4 0.00000000 0.24847425 0.00000000 0.00000000 -0.86151496
|
|
5 0.37813850 0.00000000 -0.40930065 0.05531223 0.00000000
|
|
6 0.45298706 0.00000000 0.05531223 0.40930065 0.00000000
|
|
7 0.00000000 0.47897088 0.00000000 0.00000000 -0.61467665
|
|
8 -1.36377421 0.00000000 1.47910708 -0.19988415 0.00000000
|
|
9 -1.63371904 0.00000000 -0.19988415 -1.47910708 0.00000000
|
|
10 0.00000000 -1.71000186 0.00000000 0.00000000 2.25807765
|
|
11 0.76783358 0.00000000 -0.90021525 0.12165364 0.00000000
|
|
12 0.91981821 0.00000000 0.12165364 0.90021525 0.00000000
|
|
13 0.00000000 0.98433681 0.00000000 0.00000000 -1.60525048
|
|
14 0.00000000 0.00095102 0.00000000 0.00000000 -0.00786620
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00018301 0.00000000 -0.00280197 0.00037865 0.00000000
|
|
17 0.00000000 0.00095102 0.00000000 0.00000000 -0.00786620
|
|
18 -0.00021924 0.00000000 0.00037865 0.00280197 0.00000000
|
|
19 0.00000000 0.01155561 0.00000000 0.00000000 -0.00360853
|
|
20 0.00000000 0.06397858 0.00000000 0.00000000 -0.08792531
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00280561 0.00000000 0.01923322 -0.00259915 0.00000000
|
|
23 0.00000000 0.06397858 0.00000000 0.00000000 -0.08792531
|
|
24 0.00336095 0.00000000 -0.00259915 -0.01923322 0.00000000
|
|
25 0.00000000 0.00847566 0.00000000 0.00000000 -0.09250229
|
|
26 0.55113372 0.00000000 -0.59181977 0.07997757 0.00000000
|
|
27 0.29526154 0.00000000 0.03576706 0.26466985 0.00000000
|
|
28 0.00000000 0.31334086 0.00000000 0.00000000 -0.38849353
|
|
29 0.24647449 0.00000000 -0.26466985 0.03576706 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.24581585 0.00000000 -0.26580562 0.03592054 0.00000000
|
|
32 0.66022487 0.00000000 0.07997757 0.59181977 0.00000000
|
|
33 0.00000000 0.31334086 0.00000000 0.00000000 -0.38849353
|
|
34 0.29447252 0.00000000 0.03592054 0.26580562 0.00000000
|
|
35 0.00000000 0.68817329 0.00000000 0.00000000 -0.89212565
|
|
36 0.00000000 -0.09668931 0.00000000 0.00000000 0.26344861
|
|
37 0.00000000 0.12104105 0.00000000 0.00000000 0.02585344
|
|
38 0.00000000 -0.82908863 0.00000000 0.00000000 -0.45229363
|
|
39 0.00000000 0.36088256 0.00000000 0.00000000 0.82379356
|
|
40 0.25706497 0.00000000 0.66738583 -0.09018945 0.00000000
|
|
41 0.30794830 0.00000000 -0.09018945 -0.66738583 0.00000000
|
|
42 0.00000000 -0.42594415 0.00000000 0.00000000 -0.73129480
|
|
43 -0.93453552 0.00000000 -2.43202057 0.32865934 0.00000000
|
|
44 -1.11951705 0.00000000 0.32865934 2.43202057 0.00000000
|
|
45 0.00000000 1.53152375 0.00000000 0.00000000 2.69507025
|
|
46 0.48206870 0.00000000 1.34933513 -0.18234698 0.00000000
|
|
47 0.57748916 0.00000000 -0.18234698 -1.34933513 0.00000000
|
|
48 0.00000000 -0.79118307 0.00000000 0.00000000 -1.77721237
|
|
49 0.00000000 0.00300397 0.00000000 0.00000000 0.00461920
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00063042 0.00000000 -0.00189568 0.00025618 0.00000000
|
|
52 0.00000000 0.00300397 0.00000000 0.00000000 0.00461920
|
|
53 0.00075521 0.00000000 0.00025618 0.00189568 0.00000000
|
|
54 0.00000000 0.01403430 0.00000000 0.00000000 0.00238462
|
|
55 0.00000000 0.10279578 0.00000000 0.00000000 0.04559213
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00537349 0.00000000 0.01196762 -0.00161728 0.00000000
|
|
58 0.00000000 0.10279578 0.00000000 0.00000000 0.04559213
|
|
59 -0.00643712 0.00000000 -0.00161728 -0.01196762 0.00000000
|
|
60 0.00000000 0.04718185 0.00000000 0.00000000 0.04603352
|
|
61 0.37663726 0.00000000 0.97059721 -0.13116494 0.00000000
|
|
62 0.20177771 0.00000000 -0.05865875 -0.43406427 0.00000000
|
|
63 0.00000000 -0.28101533 0.00000000 0.00000000 -0.46632457
|
|
64 0.16843731 0.00000000 0.43406427 -0.05865875 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.16748380 0.00000000 0.43490193 -0.05877195 0.00000000
|
|
67 0.45118867 0.00000000 -0.13116494 -0.97059721 0.00000000
|
|
68 0.00000000 -0.28101533 0.00000000 0.00000000 -0.46632457
|
|
69 0.20063546 0.00000000 -0.05877195 -0.43490193 0.00000000
|
|
70 0.00000000 -0.61306942 0.00000000 0.00000000 -1.06176683
|
|
11 12 13 14 15
|
|
1 2.75751176 -0.73937853 -0.41644236 0.00000000 0.00000000
|
|
2 1.28186969 -0.52261407 -0.03869814 0.00000000 0.00000000
|
|
3 -6.50835386 2.26544651 0.83953036 0.00000000 0.00000000
|
|
4 0.61872720 -0.39476247 -0.02747745 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -2.04425667 0.16011964
|
|
6 0.00000000 0.00000000 0.00000000 0.16011964 2.04425667
|
|
7 -0.02154875 0.22250544 1.53551383 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 7.76543890 -0.60824029
|
|
9 0.00000000 0.00000000 0.00000000 -0.60824029 -7.76543890
|
|
10 0.07521480 -0.85393434 -5.70868049 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -1.45476207 0.11394654
|
|
12 0.00000000 0.00000000 0.00000000 0.11394654 1.45476207
|
|
13 -0.12161241 0.48166801 1.07770171 0.00000000 0.00000000
|
|
14 0.05850434 -0.01459572 -0.05006687 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.01461182 -0.00114449
|
|
17 0.05850434 -0.01459572 -0.05006687 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.00114449 -0.01461182
|
|
19 0.05360881 -0.01676129 0.06499658 0.00000000 0.00000000
|
|
20 0.92083633 -0.31610522 0.08184242 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.10264933 0.00804017
|
|
23 0.92083633 -0.31610522 0.08184242 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00804017 0.10264933
|
|
25 0.94897089 -0.33484759 -0.69187226 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -3.02127678 0.23664628
|
|
27 0.00000000 0.00000000 0.00000000 0.10583144 1.35115605
|
|
28 -0.01335577 0.13480373 1.03319076 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -1.35115605 0.10583144
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 -1.35210576 0.10590582
|
|
32 0.00000000 0.00000000 0.00000000 0.23664628 3.02127678
|
|
33 -0.01335577 0.13480373 1.03319076 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.10590582 1.35210576
|
|
35 -0.02918317 0.32871433 2.24291535 0.00000000 0.00000000
|
|
36 0.89527726 2.81600255 -0.49543913 0.00000000 0.00000000
|
|
37 0.23155801 1.34287283 -0.07141223 0.00000000 0.00000000
|
|
38 -1.52636430 -6.64884333 1.02913997 0.00000000 0.00000000
|
|
39 -0.03453294 0.63713942 -0.11842736 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -0.65169420 0.05104498
|
|
41 0.00000000 0.00000000 0.00000000 0.05104498 0.65169420
|
|
42 -0.19462259 0.10962923 -1.33357810 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 2.45474679 -0.19227193
|
|
44 0.00000000 0.00000000 0.00000000 -0.19227193 -2.45474679
|
|
45 0.74291439 -0.41948890 4.91303781 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.34667787 0.02715409
|
|
47 0.00000000 0.00000000 0.00000000 0.02715409 0.34667787
|
|
48 -0.42376404 0.31341953 -0.84982281 0.00000000 0.00000000
|
|
49 0.02005987 0.05912386 -0.05140180 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.02617396 0.00205012
|
|
52 0.02005987 0.05912386 -0.05140180 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00205012 0.02617396
|
|
54 0.01430299 0.05770947 0.06335857 0.00000000 0.00000000
|
|
55 0.22881274 0.98134235 0.04655598 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.18334738 -0.01436097
|
|
58 0.22881274 0.98134235 0.04655598 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.01436097 -0.18334738
|
|
60 0.23964219 1.00192369 -0.70173212 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.96947659 0.07593579
|
|
62 0.00000000 0.00000000 0.00000000 0.03395952 0.43356311
|
|
63 -0.11791728 0.06536324 -0.90242961 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.43356311 0.03395952
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 -0.43122995 0.03377677
|
|
67 0.00000000 0.00000000 0.00000000 0.07593579 0.96947659
|
|
68 -0.11791728 0.06536324 -0.90242961 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.03377677 0.43122995
|
|
70 -0.28771000 0.16036623 -1.94368286 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.24215448
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01768647
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.47718080
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.52232091
|
|
5 0.82397683 -0.20224000 -0.20889051 -0.17865470 0.00000000
|
|
6 -0.20224000 -0.82397683 0.17865470 -0.20889051 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.65921428
|
|
8 -3.13752596 0.77008626 0.78023650 0.66730134 0.00000000
|
|
9 0.77008626 3.13752596 -0.66730134 0.78023650 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 6.42970312
|
|
11 0.70074009 -0.17199230 -0.15849886 -0.13555698 0.00000000
|
|
12 -0.17199230 -0.70074009 0.13555698 -0.15849886 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.72720959
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01372333
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.04823622 -0.01183928 -0.07749578 -0.06627867 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.01372333
|
|
18 -0.01183928 -0.04823622 0.06627867 -0.07749578 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01309761
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.01637205
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.34544665 0.08478774 0.53440322 0.45705115 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.01637205
|
|
24 0.08478774 0.34544665 -0.45705115 0.53440322 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.18254632
|
|
26 1.21064294 -0.29714479 -0.31610220 -0.27034806 0.00000000
|
|
27 -0.13288719 -0.54141598 0.12090333 -0.14136520 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.06913940
|
|
29 0.54141598 -0.13288719 -0.14136520 -0.12090333 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.54272874 -0.13320940 -0.13033782 -0.11147210 0.00000000
|
|
32 -0.29714479 -1.21064294 0.27034806 -0.31610220 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -1.06913940
|
|
34 -0.13320940 -0.54272874 0.11147210 -0.13033782 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -2.44693373
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.16543185
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01521270
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.22228688
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.47889183
|
|
40 -1.88577943 0.46285285 -0.73238262 -0.62637407 0.00000000
|
|
41 0.46285285 1.88577943 0.62637407 -0.73238262 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -1.54740211
|
|
43 7.13642664 -1.75159160 2.75950083 2.36007751 0.00000000
|
|
44 -1.75159160 -7.13642664 -2.36007751 2.75950083 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 5.94005085
|
|
46 -1.34369067 0.32980053 -0.55772717 -0.47699908 0.00000000
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|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.38049100
|
|
46 0.00000000 0.00000000 0.08405341 -0.06200723 0.00000000
|
|
47 0.00000000 0.00000000 -0.06200723 -0.08405341 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.59717617
|
|
49 0.07549222 -0.99877192 0.00000000 0.00000000 0.46019944
|
|
50 1.15328248 0.08717090 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.76290692 -0.56280580 0.00000000
|
|
52 -0.07549222 0.99877192 0.00000000 0.00000000 0.46019944
|
|
53 0.00000000 0.00000000 -0.56280580 -0.76290692 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.95046963
|
|
55 -0.03675397 0.48625989 0.00000000 0.00000000 -0.49039335
|
|
56 -0.56148456 -0.04243983 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.40431161 0.29826564 0.00000000
|
|
58 0.03675397 -0.48625989 0.00000000 0.00000000 -0.49039335
|
|
59 0.00000000 0.00000000 0.29826564 0.40431161 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.53914618
|
|
61 0.00000000 0.00000000 0.08983951 -0.06627571 0.00000000
|
|
62 0.00000000 0.00000000 -0.02963940 -0.04017745 0.00000000
|
|
63 0.00015486 -0.00204877 0.00000000 0.00000000 -0.18818171
|
|
64 0.00000000 0.00000000 0.04017745 -0.02963940 0.00000000
|
|
65 0.00236571 0.00017881 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.08506489 -0.06275341 0.00000000
|
|
67 0.00000000 0.00000000 -0.06627571 -0.08983951 0.00000000
|
|
68 -0.00015486 0.00204877 0.00000000 0.00000000 -0.18818171
|
|
69 0.00000000 0.00000000 -0.06275341 -0.08506489 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.74863022
|
|
61 62 63 64 65
|
|
1 12.36507017 0.00000000 0.00000000 -7.10450304 -0.00000000
|
|
2 -2.78952733 0.00000000 0.00000000 1.45696053 0.00000000
|
|
3 -8.18346316 0.00000000 -0.00000000 4.92618607 0.00000000
|
|
4 -3.27565206 0.00000000 0.00000000 1.74486383 0.00000000
|
|
5 0.00000000 1.22031521 0.11950576 0.00000000 -0.66578366
|
|
6 0.00000000 -0.11950576 1.22031521 0.00000000 0.13780375
|
|
7 -0.28451542 0.00000000 0.00000000 -0.72532456 0.00000000
|
|
8 0.00000000 -8.08469330 -0.79173595 0.00000000 4.17562458
|
|
9 0.00000000 0.79173595 -8.08469330 -0.00000000 -0.86426985
|
|
10 1.93572608 0.00000000 0.00000000 4.61728266 0.00000000
|
|
11 0.00000000 0.59253649 0.05802724 0.00000000 -0.35042621
|
|
12 0.00000000 -0.05802724 0.59253649 0.00000000 0.07253114
|
|
13 -0.14299942 0.00000000 0.00000000 -0.33611767 0.00000000
|
|
14 -0.52221369 0.00000000 0.00000000 0.31922080 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00766185 -0.00075033 0.00000000 0.01001571
|
|
17 -0.52221369 0.00000000 0.00000000 0.31922080 0.00000000
|
|
18 0.00000000 0.00075033 -0.00766185 0.00000000 -0.00207305
|
|
19 -0.42054448 0.00000000 0.00000000 0.31683634 0.00000000
|
|
20 0.84172512 0.00000000 0.00000000 -0.50860740 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00287870 0.00028191 0.00000000 -0.01761097
|
|
23 0.84172512 0.00000000 0.00000000 -0.50860740 0.00000000
|
|
24 0.00000000 -0.00028191 0.00287870 0.00000000 0.00364512
|
|
25 0.77097848 0.00000000 0.00000000 -0.47703953 0.00000000
|
|
26 0.00000000 4.53289213 0.44390721 0.00000000 -2.31249466
|
|
27 0.00000000 -0.19852134 2.02717099 0.00000000 0.21405415
|
|
28 -0.45853172 0.00000000 0.00000000 -1.13994318 0.00000000
|
|
29 0.00000000 2.02717099 0.19852134 0.00000000 -1.03417905
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 2.03209617 0.19900367 0.00000000 -1.03258203
|
|
32 0.00000000 -0.44390721 4.53289213 0.00000000 0.47863963
|
|
33 -0.45853172 0.00000000 0.00000000 -1.13994318 0.00000000
|
|
34 0.00000000 -0.19900367 2.03209617 0.00000000 0.21372360
|
|
35 -1.10841776 0.00000000 0.00000000 -2.56789794 -0.00000000
|
|
36 6.44335024 0.00000000 -0.00000000 10.33472353 -0.00000000
|
|
37 -1.54686521 0.00000000 0.00000000 -2.19529942 0.00000000
|
|
38 -4.14548404 0.00000000 0.00000000 -6.99002651 0.00000000
|
|
39 -1.77406524 0.00000000 0.00000000 -2.62436026 0.00000000
|
|
40 0.00000000 0.54497780 0.05336981 0.00000000 1.24496195
|
|
41 0.00000000 -0.05336981 0.54497780 0.00000000 -0.25768195
|
|
42 0.38279630 0.00000000 0.00000000 -0.04645466 0.00000000
|
|
43 0.00000000 -3.78766123 -0.37092657 0.00000000 -8.11737425
|
|
44 0.00000000 0.37092657 -3.78766123 0.00000000 1.68013232
|
|
45 -2.62054403 0.00000000 0.00000000 0.05102373 -0.00000000
|
|
46 0.00000000 0.24930054 0.02441406 0.00000000 0.62933744
|
|
47 0.00000000 -0.02441406 0.24930054 0.00000000 -0.13026012
|
|
48 0.17931080 0.00000000 0.00000000 0.00010352 0.00000000
|
|
49 -0.25869963 0.00000000 0.00000000 -0.47880575 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00037418 -0.00003664 0.00000000 0.01258089
|
|
52 -0.25869963 0.00000000 0.00000000 -0.47880575 0.00000000
|
|
53 0.00000000 0.00003664 -0.00037418 0.00000000 -0.00260399
|
|
54 -0.15887610 0.00000000 0.00000000 -0.37556888 0.00000000
|
|
55 0.42659412 0.00000000 0.00000000 0.73315030 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00886629 0.00086828 0.00000000 -0.01569191
|
|
58 0.42659412 0.00000000 0.00000000 0.73315030 0.00000000
|
|
59 0.00000000 -0.00086828 0.00886629 0.00000000 0.00324791
|
|
60 0.37571395 0.00000000 0.00000000 0.62585103 0.00000000
|
|
61 0.00000000 2.14305246 0.20986964 0.00000000 4.53114827
|
|
62 0.00000000 -0.09385656 0.95840219 0.00000000 -0.41942198
|
|
63 0.62818140 0.00000000 0.00000000 -0.02426736 0.00000000
|
|
64 0.00000000 0.95840219 0.09385656 0.00000000 2.02639111
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.96335873 0.09434195 0.00000000 2.02800190
|
|
67 0.00000000 -0.20986964 2.14305246 0.00000000 -0.93785606
|
|
68 0.62818140 0.00000000 0.00000000 -0.02426736 0.00000000
|
|
69 0.00000000 -0.09434195 0.96335873 0.00000000 -0.41975538
|
|
70 1.49364431 0.00000000 0.00000000 0.02449855 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -2.18189206 2.71858398 54.08147895 55.03585461
|
|
2 0.00000000 0.56618266 -0.53210845 -26.25261722 -26.53274990
|
|
3 0.00000000 1.43934387 -1.71347307 -31.79650920 -32.74219163
|
|
4 0.00000000 0.60332447 -0.86408443 -15.28311947 -15.31637269
|
|
5 -0.13780375 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.66578366 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.78547255 -1.25038957 0.06171307 -0.17633147
|
|
8 0.86426985 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 4.17562458 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 5.22266045 6.91753094 -0.21829200 0.65174330
|
|
11 -0.07253114 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.35042621 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.40048963 -0.64027277 0.04736710 -0.14890413
|
|
14 0.00000000 0.03938951 -0.10100961 3.50554430 3.54202357
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00207305 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.03938951 -0.10100961 3.50554430 3.54202357
|
|
18 0.01001571 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.10075591 -0.29649080 3.54287348 3.52145414
|
|
20 0.00000000 -0.12262601 0.11370226 3.27352710 3.38142111
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00364512 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.12262601 0.11370226 3.27352710 3.38142111
|
|
24 -0.01761097 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.19273341 0.27092928 3.24205053 3.37016760
|
|
26 -0.47863963 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -1.03417905 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -1.29056274 -1.72826533 0.07848047 -0.16653949
|
|
29 -0.21405415 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.21372360 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -2.31249466 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -1.29056274 -1.72826533 0.07848047 -0.16653949
|
|
34 -1.03258203 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -2.95385708 -3.66927976 0.08799460 -0.28815954
|
|
36 0.00000000 -7.57687992 -3.07639547 53.32192697 -55.77545873
|
|
37 0.00000000 1.69098962 0.61392051 -25.88588653 26.89105838
|
|
38 0.00000000 5.09316528 1.93440997 -31.34396094 33.17634682
|
|
39 0.00000000 1.98290038 0.96306090 -15.07185776 15.52551259
|
|
40 0.25768195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.24496195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.81524678 -1.38367653 -0.06428863 -0.17540061
|
|
43 -1.68013232 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -8.11737425 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -5.52612104 7.85981186 0.22787823 0.64849304
|
|
46 0.13026012 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.62933744 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.40465851 -0.70910752 -0.04944311 -0.14821741
|
|
49 0.00000000 0.28080013 0.11953936 3.45647932 -3.58972995
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00260399 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.28080013 0.11953936 3.45647932 -3.58972995
|
|
53 0.01258089 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.34772148 0.30130103 3.49416747 -3.56965402
|
|
55 0.00000000 -0.48992723 -0.13792867 3.22654929 -3.42584664
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00324791 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.48992723 -0.13792867 3.22654929 -3.42584664
|
|
59 -0.01569191 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.54838357 -0.28262293 3.19514167 -3.41417618
|
|
61 0.93785606 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 2.02639111 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565
|
|
64 0.41942198 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.41975538 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 4.53114827 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565
|
|
69 2.02800190 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 3.13443736 -4.20591293 -0.09224918 -0.28682271
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49888402
|
|
2 0.05729874
|
|
3 0.25009750
|
|
4 0.34890240
|
|
5 0.44306076
|
|
6 0.44306076
|
|
7 0.50088989
|
|
8 0.59777341
|
|
9 0.59777341
|
|
10 0.83724403
|
|
11 1.14144176
|
|
12 1.24298779
|
|
13 1.68481851
|
|
14 1.82317002
|
|
15 1.82317002
|
|
16 1.89784260
|
|
17 1.89784260
|
|
18 1.95825611
|
|
19 1.95825611
|
|
20 2.01290600
|
|
21 2.05673394
|
|
22 2.05673394
|
|
23 2.12274684
|
|
24 2.12274684
|
|
25 2.14404477
|
|
26 2.32086682
|
|
27 2.32086682
|
|
28 2.87601771
|
|
29 3.06611281
|
|
30 3.15241469
|
|
31 4.33136461
|
|
32 4.41624669
|
|
33 4.41624669
|
|
34 4.51694126
|
|
35 4.51694126
|
|
36 4.79270327
|
|
37 6.02637585
|
|
38 6.02637585
|
|
39 6.03974054
|
|
40 6.05222493
|
|
41 6.05222493
|
|
42 6.05393791
|
|
43 6.05393791
|
|
44 6.08470043
|
|
45 6.08470043
|
|
46 6.08619199
|
|
47 6.08619199
|
|
48 6.12816644
|
|
49 6.12816644
|
|
50 6.28668075
|
|
51 8.04985854
|
|
52 8.04985854
|
|
53 8.11351222
|
|
54 8.11351222
|
|
55 8.11368398
|
|
56 8.16805620
|
|
57 8.16805620
|
|
58 8.30227252
|
|
59 8.30227252
|
|
60 8.79417835
|
|
61 9.62002029
|
|
62 9.69130415
|
|
63 9.69130415
|
|
64 9.69836502
|
|
65 9.75958795
|
|
66 9.75958795
|
|
67 9.76574670
|
|
68 9.96450271
|
|
69 22.24280224
|
|
70 23.07151575
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49888402
|
|
2 0.05729874
|
|
3 0.25009750
|
|
4 0.34890240
|
|
5 0.44306076
|
|
6 0.44306076
|
|
7 0.50088989
|
|
8 0.59777341
|
|
9 0.59777341
|
|
10 0.83724403
|
|
11 1.14144176
|
|
12 1.24298779
|
|
13 1.68481851
|
|
14 1.82317002
|
|
15 1.82317002
|
|
16 1.89784260
|
|
17 1.89784260
|
|
18 1.95825611
|
|
19 1.95825611
|
|
20 2.01290600
|
|
21 2.05673394
|
|
22 2.05673394
|
|
23 2.12274684
|
|
24 2.12274684
|
|
25 2.14404477
|
|
26 2.32086682
|
|
27 2.32086682
|
|
28 2.87601771
|
|
29 3.06611281
|
|
30 3.15241469
|
|
31 4.33136461
|
|
32 4.41624669
|
|
33 4.41624669
|
|
34 4.51694126
|
|
35 4.51694126
|
|
36 4.79270327
|
|
37 6.02637585
|
|
38 6.02637585
|
|
39 6.03974054
|
|
40 6.05222493
|
|
41 6.05222493
|
|
42 6.05393791
|
|
43 6.05393791
|
|
44 6.08470043
|
|
45 6.08470043
|
|
46 6.08619199
|
|
47 6.08619199
|
|
48 6.12816644
|
|
49 6.12816644
|
|
50 6.28668075
|
|
51 8.04985854
|
|
52 8.04985854
|
|
53 8.11351222
|
|
54 8.11351222
|
|
55 8.11368398
|
|
56 8.16805620
|
|
57 8.16805620
|
|
58 8.30227252
|
|
59 8.30227252
|
|
60 8.79417835
|
|
61 9.62002029
|
|
62 9.69130415
|
|
63 9.69130415
|
|
64 9.69836502
|
|
65 9.75958795
|
|
66 9.75958795
|
|
67 9.76574670
|
|
68 9.96450271
|
|
69 22.24280224
|
|
70 23.07151575
|
|
|
|
Total CPU time for UHF = 2.096 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.439 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.309964 | 8.434538 |
|
|
| 2 | 0.331628 | 9.024054 |
|
|
| 3 | 0.459945 | 12.515733 |
|
|
| 4 | 0.478889 | 13.031231 |
|
|
| 5 | 0.567737 | 15.448901 |
|
|
| 6 | 0.567737 | 15.448901 |
|
|
| 7 | 0.605645 | 16.480437 |
|
|
| 8 | 0.605645 | 16.480437 |
|
|
| 9 | 0.628195 | 17.094045 |
|
|
| 10 | 0.632013 | 17.197943 |
|
|
| 11 | 0.665876 | 18.119400 |
|
|
| 12 | 0.690563 | 18.791166 |
|
|
| 13 | 0.832734 | 22.659845 |
|
|
| 14 | 0.832734 | 22.659845 |
|
|
| 15 | 0.842270 | 22.919323 |
|
|
| 16 | 0.842270 | 22.919323 |
|
|
| 17 | 1.040093 | 28.302369 |
|
|
| 18 | 1.051468 | 28.611895 |
|
|
| 19 | 1.248085 | 33.962118 |
|
|
| 20 | 1.253727 | 34.115639 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 1.105938 1.223099 0.270409
|
|
3 0.000000 0.000000 -0.458296 0.210036 0.064403
|
|
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 0.861161 -1.026927 0.000000 1.796178 0.725231
|
|
8 -1.026927 -0.861161 0.000000 1.796178 0.725231
|
|
9 0.000000 -0.000000 -0.499091 0.249092 0.104319
|
|
10 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
11 -0.000000 -0.000000 -0.636832 0.405555 0.180033
|
|
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 -0.113721 -0.025248 -0.000000 0.013570 0.007533
|
|
14 -0.025248 0.113721 0.000000 0.013570 0.007533
|
|
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 -0.198700 0.039482 0.027676
|
|
19 0.000000 0.000000 -0.049004 0.002401 0.001998
|
|
20 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 8.434538 eV f = 0.0000 <S**2> = 0.2588
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.690465
|
|
1A -> 4A = -0.119336
|
|
1B -> 2B = -0.690465
|
|
1B -> 4B = 0.119336
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.024054 eV f = 0.2704 <S**2> = 0.1640
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.690359
|
|
1B -> 2B = -0.690359
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.515733 eV f = 0.0644 <S**2> = 1.1039
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.694769
|
|
1B -> 3B = 0.694769
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.031231 eV f = 0.0000 <S**2> = 0.9902
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.699324
|
|
1B -> 3B = -0.699324
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.448901 eV f = 0.0000 <S**2> = 1.1783
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.120418
|
|
1A -> 6A = -0.674856
|
|
1A -> 9A = -0.169410
|
|
1B -> 5B = -0.413860
|
|
1B -> 6B = -0.546490
|
|
1B -> 9B = -0.169184
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.448901 eV f = 0.0000 <S**2> = 1.1783
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.674856
|
|
1A -> 6A = -0.120418
|
|
1A -> 8A = -0.169410
|
|
1B -> 5B = -0.546490
|
|
1B -> 6B = 0.413860
|
|
1B -> 8B = -0.169184
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.480437 eV f = 0.7252 <S**2> = 0.8494
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.363310
|
|
1A -> 6A = -0.568473
|
|
1A -> 8A = -0.152488
|
|
1A -> 9A = -0.143676
|
|
1B -> 5B = 0.664066
|
|
1B -> 6B = 0.119047
|
|
1B -> 8B = 0.154910
|
|
1B -> 9B = 0.141062
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.480437 eV f = 0.7252 <S**2> = 0.8494
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.568473
|
|
1A -> 6A = -0.363310
|
|
1A -> 8A = 0.143676
|
|
1A -> 9A = -0.152488
|
|
1B -> 5B = -0.119047
|
|
1B -> 6B = 0.664066
|
|
1B -> 8B = -0.141062
|
|
1B -> 9B = 0.154910
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 17.094045 eV f = 0.1043 <S**2> = 0.9841
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.127993
|
|
1A -> 4A = -0.586576
|
|
1A -> 7A = 0.358638
|
|
1B -> 2B = -0.127993
|
|
1B -> 4B = -0.586576
|
|
1B -> 7B = 0.358638
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.197943 eV f = 0.0000 <S**2> = 0.9572
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.127788
|
|
1A -> 4A = -0.681822
|
|
1A -> 7A = 0.122984
|
|
1B -> 2B = 0.127788
|
|
1B -> 4B = 0.681822
|
|
1B -> 7B = -0.122984
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.119400 eV f = 0.1800 <S**2> = 1.0139
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.378940
|
|
1A -> 7A = 0.580134
|
|
1A -> 10A = -0.122001
|
|
1B -> 4B = 0.378940
|
|
1B -> 7B = 0.580134
|
|
1B -> 10B = -0.122001
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.791166 eV f = 0.0000 <S**2> = 0.7185
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.126654
|
|
1A -> 7A = 0.677386
|
|
1A -> 10A = -0.138860
|
|
1B -> 4B = -0.126654
|
|
1B -> 7B = -0.677386
|
|
1B -> 10B = 0.138860
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.659845 eV f = 0.0075 <S**2> = 1.1491
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.209664
|
|
1A -> 8A = 0.636588
|
|
1A -> 9A = -0.222171
|
|
1B -> 5B = 0.128520
|
|
1B -> 6B = -0.166716
|
|
1B -> 8B = -0.632717
|
|
1B -> 9B = 0.232968
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.659845 eV f = 0.0075 <S**2> = 1.1491
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.209664
|
|
1A -> 8A = 0.222171
|
|
1A -> 9A = 0.636588
|
|
1B -> 5B = 0.166716
|
|
1B -> 6B = 0.128520
|
|
1B -> 8B = -0.232968
|
|
1B -> 9B = -0.632717
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 22.919323 eV f = 0.0000 <S**2> = 0.8229
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.167781
|
|
1A -> 8A = 0.683968
|
|
1B -> 5B = -0.135941
|
|
1B -> 6B = 0.102824
|
|
1B -> 8B = 0.683061
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 22.919323 eV f = 0.0000 <S**2> = 0.8229
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.167781
|
|
1A -> 9A = 0.683968
|
|
1B -> 5B = -0.102824
|
|
1B -> 6B = -0.135941
|
|
1B -> 9B = 0.683061
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 28.302369 eV f = 0.0000 <S**2> = 1.2362
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.130813
|
|
1A -> 10A = -0.685198
|
|
1B -> 7B = 0.130813
|
|
1B -> 10B = 0.685198
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 28.611895 eV f = 0.0277 <S**2> = 0.7616
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.122887
|
|
1A -> 10A = -0.687039
|
|
1B -> 7B = -0.122887
|
|
1B -> 10B = -0.687039
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.962118 eV f = 0.0020 <S**2> = 1.0638
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.689783
|
|
1A -> 12A = 0.107319
|
|
1B -> 11B = -0.689783
|
|
1B -> 12B = 0.107319
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 34.115639 eV f = 0.0000 <S**2> = 0.9737
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.682406
|
|
1A -> 12A = -0.152933
|
|
1B -> 11B = -0.682406
|
|
1B -> 12B = 0.152933
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.114366
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.742 seconds
|
|
|