2624 lines
186 KiB
Plaintext
2624 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000102 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.361898 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 3.4015070258
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------------------
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Nuclear repulsion energy = 0.2939873393
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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 = 1.147 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 | -0.9280354683 | -0.5046681203 | 1.000000 |
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| 2 | -0.9600202991 | -0.4639520171 | 0.027421 |
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| 3 | -0.9674647426 | -0.4649664548 | 0.029442 |
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| 4 | -0.9762956068 | -0.4812955145 | 0.033664 |
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| 5 | -0.9866870816 | -0.5057614592 | 0.033924 |
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| 6 | -0.9960684472 | -0.5326267692 | 0.029429 |
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| 7 | -1.0024471633 | -0.5563355432 | 0.022225 |
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| 8 | -1.0058474795 | -0.5741002890 | 0.015112 |
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| 9 | -1.0073637582 | -0.5860460990 | 0.009592 |
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| 10 | -1.0079649391 | -0.5935728875 | 0.005840 |
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| 11 | -1.0081866214 | -0.5981406539 | 0.003472 |
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| 12 | -1.0082649033 | -0.6008537223 | 0.002036 |
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| 13 | -1.0082918536 | -0.6024453140 | 0.001185 |
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| 14 | -1.0083009956 | -0.6033722945 | 0.000687 |
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| 15 | -1.0083040702 | -0.6039099185 | 0.000397 |
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| 16 | -1.0083050992 | -0.6042209572 | 0.000229 |
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| 17 | -1.0083054426 | -0.6044006465 | 0.000132 |
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| 18 | -1.0083055570 | -0.6045043664 | 0.000076 |
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| 19 | -1.0083055950 | -0.6045642060 | 0.000044 |
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| 20 | -1.0083056077 | -0.6045987195 | 0.000025 |
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| 21 | -1.0083056119 | -0.6046186225 | 0.000015 |
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| 22 | -1.0083056133 | -0.6046300988 | 0.000008 |
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| 23 | -1.0083056138 | -0.6046367159 | 0.000005 |
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| 24 | -1.0083056139 | -0.6046405311 | 0.000003 |
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| 25 | -1.0083056140 | -0.6046427308 | 0.000002 |
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| 26 | -1.0083056140 | -0.6046439990 | 0.000001 |
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| 27 | -1.0083056140 | -0.6046447301 | 0.000001 |
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| 28 | -1.0083056140 | -0.6046451517 | 0.000000 |
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| 29 | -1.0083056140 | -0.6046453947 | 0.000000 |
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| 30 | -1.0083056140 | -0.6046455349 | 0.000000 |
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| 31 | -1.0083056140 | -0.6046456157 | 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: -1.6095740186 au
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One-electron a energy: -0.8047870093 au
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One-electron b energy: -0.8047870093 au
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Kinetic energy: 0.9572888968 au
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Kinetic a energy: 0.4786444484 au
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Kinetic b energy: 0.4786444484 au
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Potential energy: -2.5668629155 au
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Potential a energy: -1.2834314577 au
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Potential b energy: -1.2834314577 au
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-------------------------------------------------
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Two-electron energy: 0.3072810653 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.3072810653 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.9119266810 au
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Hartree aa energy: 0.3023228078 au
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Hartree ab energy: 0.3072810653 au
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Hartree bb energy: 0.3023228078 au
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Exchange energy: -0.6046456157 au
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Exchange a energy: -0.3023228078 au
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Exchange b energy: -0.3023228078 au
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-------------------------------------------------
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Electronic energy: -1.3022929533 au
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Nuclear repulsion: 0.2939873393 au
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UHF energy: -1.0083056140 au
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-------------------------------------------------
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UHF HOMO a energy: -13.537826 eV
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UHF LUMO a energy: 1.679859 eV
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UHF HOMOa-LUMOa gap: 15.217685 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.537826 eV
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UHF LUMO b energy: 1.679859 eV
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UHF HOMOb-LUMOb gap : 15.217685 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.074311
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<S**2> (exact) : 0.000000
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<S**2> : 0.825691
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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 -0.13445289 -0.74260667 0.05396273 -0.06081563 0.00000000
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2 0.01135214 -0.02580827 0.06124322 0.36182352 0.00000000
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3 0.03371120 0.77133092 -0.61092130 -2.88148331 0.00000000
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4 0.02204765 -1.03725865 -0.10921480 2.24681055 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.31455273
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.27069360
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7 -0.00113943 -0.01422633 -0.10605930 0.00427251 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 1.14098158
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.98189075
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10 -0.00133206 0.05502758 0.38636509 -0.01940272 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.58451179
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50301138
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13 -0.00991991 -0.02389011 -0.17833305 0.01214642 0.00000000
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14 -0.00048635 -0.00841970 0.00685583 0.02291158 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 -0.00075172
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17 -0.00048635 -0.00841970 0.00685583 0.02291158 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064691
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19 -0.00052112 -0.00826053 0.00345793 0.02254189 0.00000000
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20 -0.00049254 -0.07730104 0.06269841 0.30556200 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 0.00288380
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23 -0.00049254 -0.07730104 0.06269841 0.30556200 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00248171
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25 -0.00279107 -0.07849426 0.08982667 0.31608458 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.46127761
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.17752598
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28 -0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 -0.20628962
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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 -0.20288403
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.39696015
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33 -0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.17459523
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35 -0.00076254 -0.02175710 -0.15080559 0.00909661 0.00000000
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36 -0.98536356 0.24622400 0.09616832 0.11861122 0.00000000
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37 0.00744342 0.01128881 0.25201463 -0.07318898 0.00000000
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38 0.00737648 -0.04671980 -2.56305361 0.65421042 0.00000000
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39 0.00041657 0.39424633 2.15946996 -1.08897212 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.42591067
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.36652454
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42 0.00062311 -0.00999432 0.03413144 0.15024189 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 1.53395569
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44 0.00000000 0.00000000 0.00000000 0.00000000 1.32007117
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45 -0.00154186 0.04879465 -0.11627466 -0.53969042 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 -0.85912336
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73933295
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48 0.00570684 0.01584086 0.07108738 0.29242817 0.00000000
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49 -0.00079879 0.00024715 0.02275791 -0.00349779 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 0.00093958
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52 -0.00079879 0.00024715 0.02275791 -0.00349779 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00080858
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54 -0.00066965 0.00104813 0.02116836 -0.00705417 0.00000000
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55 -0.00042641 0.00849794 0.26538659 -0.06731786 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 -0.00366492
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58 -0.00042641 0.00849794 0.26538659 -0.06731786 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00315391
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60 -0.00186607 0.00013440 0.28215323 -0.04347208 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.62124299
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.23908979
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63 0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 -0.27782831
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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 -0.27529839
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67 0.00000000 0.00000000 0.00000000 0.00000000 -0.53462102
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68 0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
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|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.23691263
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70 0.00088954 -0.01604813 0.04536492 0.21409018 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.01444452 0.00000000 0.00000000 0.31981170
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2 0.00000000 0.11763296 0.00000000 0.00000000 -0.05013793
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3 0.00000000 -0.99977571 0.00000000 0.00000000 -0.05134355
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4 0.00000000 0.38187618 0.00000000 0.00000000 0.89587886
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5 0.27069360 0.00000000 0.17271703 -0.64713113 0.00000000
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|
6 -0.31455273 0.00000000 -0.64713113 -0.17271703 0.00000000
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|
7 0.00000000 0.43723158 0.00000000 0.00000000 0.79618149
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|
8 -0.98189075 0.00000000 -0.63006688 2.36071628 0.00000000
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|
9 1.14098158 0.00000000 2.36071628 0.63006688 0.00000000
|
|
10 0.00000000 -1.58431272 0.00000000 0.00000000 -2.93781134
|
|
11 0.50301138 0.00000000 0.35560062 -1.33235408 0.00000000
|
|
12 -0.58451179 0.00000000 -1.33235408 -0.35560062 0.00000000
|
|
13 0.00000000 0.83418755 0.00000000 0.00000000 2.07769905
|
|
14 0.00000000 0.00623320 0.00000000 0.00000000 0.00614319
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00064691 0.00000000 0.00031603 -0.00118411 0.00000000
|
|
17 0.00000000 0.00623320 0.00000000 0.00000000 0.00614319
|
|
18 -0.00075172 0.00000000 -0.00118411 -0.00031603 0.00000000
|
|
19 0.00000000 0.01084416 0.00000000 0.00000000 0.00279418
|
|
20 0.00000000 0.11351028 0.00000000 0.00000000 0.00510462
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00248171 0.00000000 -0.00194727 0.00729597 0.00000000
|
|
23 0.00000000 0.11351028 0.00000000 0.00000000 0.00510462
|
|
24 0.00288380 0.00000000 0.00729597 0.00194727 0.00000000
|
|
25 0.00000000 0.05879234 0.00000000 0.00000000 0.04664709
|
|
26 0.39696015 0.00000000 0.25079279 -0.93966314 0.00000000
|
|
27 -0.20628962 0.00000000 -0.42023013 -0.11215795 0.00000000
|
|
28 0.00000000 0.28191875 0.00000000 0.00000000 0.50935211
|
|
29 0.17752598 0.00000000 0.11215795 -0.42023013 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.17459523 0.00000000 0.11306903 -0.42364377 0.00000000
|
|
32 -0.46127761 0.00000000 -0.93966314 -0.25079279 0.00000000
|
|
33 0.00000000 0.28191875 0.00000000 0.00000000 0.50935211
|
|
34 -0.20288403 0.00000000 -0.42364377 -0.11306903 0.00000000
|
|
35 0.00000000 0.62781288 0.00000000 0.00000000 1.15573851
|
|
36 0.00000000 0.06117766 0.00000000 0.00000000 -0.49789614
|
|
37 0.00000000 0.05688041 0.00000000 0.00000000 -0.04563965
|
|
38 0.00000000 -0.66983158 0.00000000 0.00000000 0.50206606
|
|
39 0.00000000 0.29276165 0.00000000 0.00000000 -0.94881279
|
|
40 0.36652454 0.00000000 -0.11897337 0.44576597 0.00000000
|
|
41 -0.42591067 0.00000000 0.44576597 0.11897337 0.00000000
|
|
42 0.00000000 -0.48100571 0.00000000 0.00000000 0.69109639
|
|
43 -1.32007117 0.00000000 0.43117791 -1.61552488 0.00000000
|
|
44 1.53395569 0.00000000 -1.61552488 -0.43117791 0.00000000
|
|
45 0.00000000 1.73018781 0.00000000 0.00000000 -2.54206970
|
|
46 0.73933295 0.00000000 -0.26502665 0.99299416 0.00000000
|
|
47 -0.85912336 0.00000000 0.99299416 0.26502665 0.00000000
|
|
48 0.00000000 -1.02088913 0.00000000 0.00000000 1.92572609
|
|
49 0.00000000 0.00477213 0.00000000 0.00000000 -0.00987666
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00080858 0.00000000 0.00038182 -0.00143058 0.00000000
|
|
52 0.00000000 0.00477213 0.00000000 0.00000000 -0.00987666
|
|
53 0.00093958 0.00000000 -0.00143058 -0.00038182 0.00000000
|
|
54 0.00000000 0.00860250 0.00000000 0.00000000 -0.00560594
|
|
55 0.00000000 0.07765466 0.00000000 0.00000000 -0.06559049
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00315391 0.00000000 -0.00282601 0.01058839 0.00000000
|
|
58 0.00000000 0.07765466 0.00000000 0.00000000 -0.06559049
|
|
59 -0.00366492 0.00000000 0.01058839 0.00282601 0.00000000
|
|
60 0.00000000 0.02774068 0.00000000 0.00000000 -0.11531138
|
|
61 0.53462102 0.00000000 -0.17178288 0.64363109 0.00000000
|
|
62 -0.27782831 0.00000000 0.28784057 0.07682364 0.00000000
|
|
63 0.00000000 -0.30862544 0.00000000 0.00000000 0.44060495
|
|
64 0.23908979 0.00000000 -0.07682364 0.28784057 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.23691263 0.00000000 -0.07805239 0.29244442 0.00000000
|
|
67 -0.62124299 0.00000000 0.64363109 0.17178288 0.00000000
|
|
68 0.00000000 -0.30862544 0.00000000 0.00000000 0.44060495
|
|
69 -0.27529839 0.00000000 0.29244442 0.07805239 0.00000000
|
|
70 0.00000000 -0.68972076 0.00000000 0.00000000 1.00440863
|
|
11 12 13 14 15
|
|
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26 27 28 29 30
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54 0.00000000 0.43523433 -0.52095017 3.57636590 -3.47342684
|
|
55 0.00000000 -0.14963831 0.20754512 3.33566518 -3.34605227
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00113460 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.14963831 0.20754512 3.33566518 -3.34605227
|
|
59 -0.00007857 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.41656700 0.77788658 3.26166645 -3.53274927
|
|
61 2.19726744 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.06804889 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -2.12863489 0.68814489 0.01434132 -0.31784068
|
|
64 0.98264787 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.94130726 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.15216195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -2.12863489 0.68814489 0.01434132 -0.31784068
|
|
69 -0.06518603 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -4.58785855 0.95496834 0.16347351 -0.46566275
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.98536356 -0.24622400 -0.09616832 -0.11861122 0.00000000
|
|
2 0.00744342 -0.01128881 -0.25201463 0.07318898 0.00000000
|
|
3 0.00737648 0.04671980 2.56305361 -0.65421042 0.00000000
|
|
4 0.00041657 -0.39424633 -2.15946996 1.08897212 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.56102022
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03156664
|
|
7 -0.00062311 -0.00999432 0.03413144 0.15024189 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -2.02056490
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.11369008
|
|
10 0.00154186 0.04879465 -0.11627466 -0.53969042 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 1.13165883
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06367446
|
|
13 -0.00570684 0.01584086 0.07108738 0.29242817 0.00000000
|
|
14 -0.00079879 -0.00024715 -0.02275791 0.00349779 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00123764
|
|
17 -0.00079879 -0.00024715 -0.02275791 0.00349779 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006964
|
|
19 -0.00066965 -0.00104813 -0.02116836 0.00705417 0.00000000
|
|
20 -0.00042641 -0.00849794 -0.26538659 0.06731786 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00482752
|
|
23 -0.00042641 -0.00849794 -0.26538659 0.06731786 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00027163
|
|
25 -0.00186607 -0.00013440 -0.28215323 0.04347208 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.81831684
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02059142
|
|
28 -0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.36596242
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.36262995
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04604381
|
|
33 -0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02040391
|
|
35 -0.00088954 -0.01604813 0.04536492 0.21409018 0.00000000
|
|
36 -0.13445289 0.74260667 -0.05396273 0.06081563 0.00000000
|
|
37 0.01135214 0.02580827 -0.06124322 -0.36182352 0.00000000
|
|
38 0.03371120 -0.77133092 0.61092130 2.88148331 0.00000000
|
|
39 0.02204765 1.03725865 0.10921480 -2.24681055 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.41433674
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.02331327
|
|
42 0.00113943 -0.01422633 -0.10605930 0.00427251 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.50292955
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.08456456
|
|
45 0.00133206 0.05502758 0.38636509 -0.01940272 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.76993359
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.04332146
|
|
48 0.00991991 -0.02389011 -0.17833305 0.01214642 0.00000000
|
|
49 -0.00048635 0.00841970 -0.00685583 -0.02291158 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099019
|
|
52 -0.00048635 0.00841970 -0.00685583 -0.02291158 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00005571
|
|
54 -0.00052112 0.00826053 -0.00345793 -0.02254189 0.00000000
|
|
55 -0.00049254 0.07730104 -0.06269841 -0.30556200 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00379862
|
|
58 -0.00049254 0.07730104 -0.06269841 -0.30556200 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021373
|
|
60 -0.00279107 0.07849426 -0.08982667 -0.31608458 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.60760644
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.01528928
|
|
63 0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.27172986
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.26724393
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.03418788
|
|
68 0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.01503688
|
|
70 0.00076254 -0.02175710 -0.15080559 0.00909661 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.06117766 0.00000000 0.00000000 0.49789614
|
|
2 0.00000000 0.05688041 0.00000000 0.00000000 0.04563965
|
|
3 0.00000000 -0.66983158 0.00000000 0.00000000 -0.50206606
|
|
4 0.00000000 0.29276165 0.00000000 0.00000000 0.94881279
|
|
5 0.03156664 0.00000000 0.00347933 0.46135654 0.00000000
|
|
6 0.56102022 0.00000000 -0.46135654 0.00347933 0.00000000
|
|
7 0.00000000 0.48100571 0.00000000 0.00000000 0.69109639
|
|
8 -0.11369008 0.00000000 -0.01260963 -1.67202752 0.00000000
|
|
9 -2.02056490 0.00000000 1.67202752 -0.01260963 0.00000000
|
|
10 0.00000000 -1.73018781 0.00000000 0.00000000 -2.54206970
|
|
11 0.06367446 0.00000000 0.00775060 1.02772392 0.00000000
|
|
12 1.13165883 0.00000000 -1.02772392 0.00775060 0.00000000
|
|
13 0.00000000 1.02088913 0.00000000 0.00000000 1.92572609
|
|
14 0.00000000 0.00477213 0.00000000 0.00000000 0.00987666
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00006964 0.00000000 0.00001117 0.00148061 0.00000000
|
|
17 0.00000000 0.00477213 0.00000000 0.00000000 0.00987666
|
|
18 0.00123764 0.00000000 -0.00148061 0.00001117 0.00000000
|
|
19 0.00000000 0.00860250 0.00000000 0.00000000 0.00560594
|
|
20 0.00000000 0.07765466 0.00000000 0.00000000 0.06559049
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00027163 0.00000000 -0.00008265 -0.01095872 0.00000000
|
|
23 0.00000000 0.07765466 0.00000000 0.00000000 0.06559049
|
|
24 -0.00482752 0.00000000 0.01095872 -0.00008265 0.00000000
|
|
25 0.00000000 0.02774068 0.00000000 0.00000000 0.11531138
|
|
26 0.04604381 0.00000000 0.00502372 0.66614195 0.00000000
|
|
27 0.36596242 0.00000000 -0.29790774 0.00224668 0.00000000
|
|
28 0.00000000 0.30862544 0.00000000 0.00000000 0.44060495
|
|
29 0.02059142 0.00000000 0.00224668 0.29790774 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.02040391 0.00000000 0.00228261 0.30267260 0.00000000
|
|
32 0.81831684 0.00000000 -0.66614195 0.00502372 0.00000000
|
|
33 0.00000000 0.30862544 0.00000000 0.00000000 0.44060495
|
|
34 0.36262995 0.00000000 -0.30267260 0.00228261 0.00000000
|
|
35 0.00000000 0.68972076 0.00000000 0.00000000 1.00440863
|
|
36 0.00000000 -0.01444452 0.00000000 0.00000000 -0.31981170
|
|
37 0.00000000 0.11763296 0.00000000 0.00000000 0.05013793
|
|
38 0.00000000 -0.99977571 0.00000000 0.00000000 0.05134355
|
|
39 0.00000000 0.38187618 0.00000000 0.00000000 -0.89587886
|
|
40 0.02331327 0.00000000 -0.00505104 -0.66976440 0.00000000
|
|
41 0.41433674 0.00000000 0.66976440 -0.00505104 0.00000000
|
|
42 0.00000000 -0.43723158 0.00000000 0.00000000 0.79618149
|
|
43 -0.08456456 0.00000000 0.01842606 2.44328183 0.00000000
|
|
44 -1.50292955 0.00000000 -2.44328183 0.01842606 0.00000000
|
|
45 0.00000000 1.58431272 0.00000000 0.00000000 -2.93781134
|
|
46 0.04332146 0.00000000 -0.01039940 -1.37895288 0.00000000
|
|
47 0.76993359 0.00000000 1.37895288 -0.01039940 0.00000000
|
|
48 0.00000000 -0.83418755 0.00000000 0.00000000 2.07769905
|
|
49 0.00000000 0.00623320 0.00000000 0.00000000 -0.00614319
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00005571 0.00000000 0.00000924 0.00122552 0.00000000
|
|
52 0.00000000 0.00623320 0.00000000 0.00000000 -0.00614319
|
|
53 -0.00099019 0.00000000 -0.00122552 0.00000924 0.00000000
|
|
54 0.00000000 0.01084416 0.00000000 0.00000000 -0.00279418
|
|
55 0.00000000 0.11351028 0.00000000 0.00000000 -0.00510462
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00021373 0.00000000 -0.00005695 -0.00755114 0.00000000
|
|
58 0.00000000 0.11351028 0.00000000 0.00000000 -0.00510462
|
|
59 0.00379862 0.00000000 0.00755114 -0.00005695 0.00000000
|
|
60 0.00000000 0.05879234 0.00000000 0.00000000 -0.04664709
|
|
61 0.03418788 0.00000000 -0.00733434 -0.97252766 0.00000000
|
|
62 0.27172986 0.00000000 0.43492759 -0.00328002 0.00000000
|
|
63 0.00000000 -0.28191875 0.00000000 0.00000000 0.50935211
|
|
64 0.01528928 0.00000000 -0.00328002 -0.43492759 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.01503688 0.00000000 -0.00330666 -0.43846062 0.00000000
|
|
67 0.60760644 0.00000000 0.97252766 -0.00733434 0.00000000
|
|
68 0.00000000 -0.28191875 0.00000000 0.00000000 0.50935211
|
|
69 0.26724393 0.00000000 0.43846062 -0.00330666 0.00000000
|
|
70 0.00000000 -0.62781288 0.00000000 0.00000000 1.15573851
|
|
11 12 13 14 15
|
|
1 2.75464273 -0.62841345 -0.04149696 0.00000000 0.00000000
|
|
2 1.37994802 -0.51226438 0.04105773 0.00000000 0.00000000
|
|
3 -6.81088994 2.23942024 -0.21069089 0.00000000 0.00000000
|
|
4 0.63394597 -0.37681964 0.04369815 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 1.57971382 -1.15470078
|
|
6 0.00000000 0.00000000 0.00000000 -1.15470078 -1.57971382
|
|
7 -0.16487847 0.12859840 -1.41040116 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -5.98402160 4.37405453
|
|
9 0.00000000 0.00000000 0.00000000 4.37405453 5.98402160
|
|
10 0.61438717 -0.50952966 5.34349794 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 1.14162177 -0.83447491
|
|
12 0.00000000 0.00000000 0.00000000 -0.83447491 -1.14162177
|
|
13 -0.40495514 0.61628282 -1.10912304 0.00000000 0.00000000
|
|
14 0.05785170 -0.00863762 0.01926606 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.03290713 -0.02405365
|
|
17 0.05785170 -0.00863762 0.01926606 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.02405365 -0.03290713
|
|
19 0.05182363 -0.02221536 -0.03035401 0.00000000 0.00000000
|
|
20 0.95665950 -0.31643709 -0.06303694 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.22472354 0.16426295
|
|
23 0.95665950 -0.31643709 -0.06303694 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.16426295 0.22472354
|
|
25 1.01565467 -0.20569824 0.43859904 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 2.34049004 -1.71079447
|
|
27 0.00000000 0.00000000 0.00000000 -0.76509055 -1.04669897
|
|
28 -0.10326828 0.07308376 -0.92378303 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 1.04669897 -0.76509055
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 1.03401444 -0.75581872
|
|
32 0.00000000 0.00000000 0.00000000 -1.71079447 -2.34049004
|
|
33 -0.10326828 0.07308376 -0.92378303 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.75581872 -1.03401444
|
|
35 -0.23188109 0.20116193 -2.04810672 0.00000000 0.00000000
|
|
36 0.81008766 2.82605452 -0.05031765 0.00000000 0.00000000
|
|
37 0.18951871 1.44095490 0.02722643 0.00000000 0.00000000
|
|
38 -1.20611896 -7.01942019 -0.18067333 0.00000000 0.00000000
|
|
39 -0.03352741 0.66603391 0.11446261 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.77152059 -0.56394735
|
|
41 0.00000000 0.00000000 0.00000000 -0.56394735 -0.77152059
|
|
42 -0.10308466 0.19360255 1.26303284 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -2.89113158 2.11328903
|
|
44 0.00000000 0.00000000 0.00000000 2.11328903 2.89113158
|
|
45 0.40670076 -0.73775921 -4.75546755 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.47489822 -0.34712955
|
|
47 0.00000000 0.00000000 0.00000000 -0.34712955 -0.47489822
|
|
48 -0.51831041 0.57979057 0.90661945 0.00000000 0.00000000
|
|
49 0.02050615 0.05794886 0.01954784 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.02868059 0.02096424
|
|
52 0.02050615 0.05794886 0.01954784 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.02096424 0.02868059
|
|
54 0.00567815 0.05842190 -0.03073757 0.00000000 0.00000000
|
|
55 0.17907102 1.02523237 -0.06804253 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.19117776 -0.13974247
|
|
58 0.17907102 1.02523237 -0.06804253 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.13974247 -0.19117776
|
|
60 0.30372767 1.02928085 0.43110626 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 1.15153986 -0.84172459
|
|
62 0.00000000 0.00000000 0.00000000 -0.37643068 -0.51498428
|
|
63 -0.05922247 0.11796818 0.82782632 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.51498428 -0.37643068
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.49531103 -0.36205040
|
|
67 0.00000000 0.00000000 0.00000000 -0.84172459 -1.15153986
|
|
68 -0.05922247 0.11796818 0.82782632 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.36205040 -0.49531103
|
|
70 -0.16511628 0.28081038 1.82921452 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 -0.01971246 -0.80651550 0.80780621 -0.11680117 0.00000000
|
|
6 -0.80651550 0.01971246 -0.11680117 -0.80780621 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.07560650 3.09336339 -3.08981630 0.44675835 0.00000000
|
|
9 3.09336339 -0.07560650 0.44675835 3.08981630 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -0.01360496 -0.55663327 0.73319151 -0.10601259 0.00000000
|
|
12 -0.55663327 0.01360496 -0.10601259 -0.73319151 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10504631
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00025632
|
|
16 0.00227728 0.09317253 0.02766396 -0.00399995 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10504631
|
|
18 0.09317253 -0.00227728 -0.00399995 -0.02766396 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.75702296
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00184721
|
|
22 -0.01611544 -0.65934682 -0.19770358 0.02858608 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.75702296
|
|
24 -0.65934682 0.01611544 0.02858608 0.19770358 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 -0.02889727 -1.18230251 1.18044323 -0.17068098 0.00000000
|
|
27 -0.52874176 0.01292325 -0.07633085 -0.52791026 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00379413
|
|
29 -0.01292325 -0.52874176 0.52791026 -0.07633085 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000926
|
|
31 -0.01338250 -0.54753140 0.54221424 -0.07839908 0.00000000
|
|
32 -1.18230251 0.02889727 -0.17068098 -1.18044323 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00379413
|
|
34 -0.54753140 0.01338250 -0.07839908 -0.54221424 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00655945 0.26837331 -2.05096674 0.29655048 0.00000000
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36 37 38 39 40
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|
|
37 0.00000000 -0.06463240 0.00000000 0.00000000 0.34729620
|
|
38 0.00000000 -0.04764797 0.00000000 0.00000000 2.95605286
|
|
39 0.00000000 -0.03126874 0.00000000 0.00000000 0.75329506
|
|
40 0.00000000 0.00000000 0.02261322 -0.07814645 0.00000000
|
|
41 0.00000000 0.00000000 0.07814645 0.02261322 0.00000000
|
|
42 0.00000000 0.32883667 0.00000000 0.00000000 0.14112969
|
|
43 0.00000000 0.00000000 -0.08753167 0.30249068 0.00000000
|
|
44 0.00000000 0.00000000 -0.30249068 -0.08753167 0.00000000
|
|
45 0.00000000 -1.35513125 0.00000000 0.00000000 0.17281455
|
|
46 0.00000000 0.00000000 0.04071069 -0.14068744 0.00000000
|
|
47 0.00000000 0.00000000 0.14068744 0.04071069 0.00000000
|
|
48 0.00000000 0.16510656 0.00000000 0.00000000 -0.75009084
|
|
49 0.91344628 -0.39392961 0.00000000 0.00000000 0.54293475
|
|
50 -0.00949140 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.25974096 -0.89760911 0.00000000
|
|
52 -0.91344628 -0.39392961 0.00000000 0.00000000 0.54293475
|
|
53 0.00000000 0.00000000 0.89760911 0.25974096 0.00000000
|
|
54 0.00000000 0.88418552 0.00000000 0.00000000 -0.83706548
|
|
55 -0.45066085 0.25720951 0.00000000 0.00000000 -0.71648156
|
|
56 0.00468271 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.15380593 0.53152033 0.00000000
|
|
58 0.45066085 0.25720951 0.00000000 0.00000000 -0.71648156
|
|
59 0.00000000 0.00000000 -0.53152033 -0.15380593 0.00000000
|
|
60 0.00000000 -0.34630302 0.00000000 0.00000000 0.61276171
|
|
61 0.00000000 0.00000000 0.01461261 -0.05049805 0.00000000
|
|
62 0.00000000 0.00000000 0.02258342 0.00653496 0.00000000
|
|
63 0.01193265 0.28713869 0.00000000 0.00000000 0.12893328
|
|
64 0.00000000 0.00000000 0.00653496 -0.02258342 0.00000000
|
|
65 -0.00012399 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.04820115 -0.16657286 0.00000000
|
|
67 0.00000000 0.00000000 0.05049805 0.01461261 0.00000000
|
|
68 -0.01193265 0.28713869 0.00000000 0.00000000 0.12893328
|
|
69 0.00000000 0.00000000 0.16657286 0.04820115 0.00000000
|
|
70 0.00000000 0.60608384 0.00000000 0.00000000 -0.34687479
|
|
61 62 63 64 65
|
|
1 11.88251359 0.00000000 0.00000000 3.24431440 0.00000000
|
|
2 -2.64276142 0.00000000 0.00000000 -0.65433469 0.00000000
|
|
3 -7.84408188 0.00000000 0.00000000 -2.28741836 0.00000000
|
|
4 -3.13169407 0.00000000 0.00000000 -0.64937869 0.00000000
|
|
5 0.00000000 0.45490535 -1.16987402 0.00000000 -0.61030993
|
|
6 0.00000000 -1.16987402 -0.45490535 0.00000000 0.22336756
|
|
7 0.30945557 0.00000000 0.00000000 1.02607665 0.00000000
|
|
8 0.00000000 -3.01204137 7.74602659 0.00000000 3.72544358
|
|
9 0.00000000 7.74602659 3.01204137 0.00000000 -1.36347650
|
|
10 -1.92768249 0.00000000 0.00000000 -6.00907852 0.00000000
|
|
11 0.00000000 0.22100647 -0.56835939 0.00000000 -0.32473000
|
|
12 0.00000000 -0.56835939 -0.22100647 0.00000000 0.11884805
|
|
13 0.19703740 0.00000000 0.00000000 0.54187370 0.00000000
|
|
14 -0.49024103 0.00000000 0.00000000 -0.12889932 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00217385 0.00559047 0.00000000 -0.00371097
|
|
17 -0.49024103 0.00000000 0.00000000 -0.12889932 0.00000000
|
|
18 0.00000000 0.00559047 0.00217385 0.00000000 0.00135818
|
|
19 -0.48174675 0.00000000 0.00000000 -0.16298151 0.00000000
|
|
20 0.78529523 0.00000000 0.00000000 0.23375897 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00212403 -0.00546235 0.00000000 0.00106804
|
|
23 0.78529523 0.00000000 0.00000000 0.23375897 0.00000000
|
|
24 0.00000000 -0.00546235 -0.00212403 0.00000000 -0.00039089
|
|
25 0.77704300 0.00000000 0.00000000 0.19515262 0.00000000
|
|
26 0.00000000 1.68691684 -4.33822152 0.00000000 -2.06835480
|
|
27 0.00000000 -1.94011164 -0.75441214 0.00000000 0.33853977
|
|
28 0.49905017 0.00000000 0.00000000 1.47497177 0.00000000
|
|
29 0.00000000 0.75441214 -1.94011164 0.00000000 -0.92499638
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.76020393 -1.95500631 0.00000000 -0.88608121
|
|
32 0.00000000 -4.33822152 -1.68691684 0.00000000 0.75699795
|
|
33 0.49905017 0.00000000 0.00000000 1.47497177 0.00000000
|
|
34 0.00000000 -1.95500631 -0.76020393 0.00000000 0.32429719
|
|
35 1.03880423 0.00000000 0.00000000 3.23254045 0.00000000
|
|
36 8.19310151 0.00000000 0.00000000 -8.39755301 0.00000000
|
|
37 -1.85022070 0.00000000 0.00000000 1.78953072 0.00000000
|
|
38 -5.38168587 0.00000000 0.00000000 5.66462129 0.00000000
|
|
39 -2.24935421 0.00000000 0.00000000 2.03413166 0.00000000
|
|
40 0.00000000 0.16784606 -0.43164749 0.00000000 1.23706783
|
|
41 0.00000000 -0.43164749 -0.16784606 0.00000000 -0.45275492
|
|
42 0.03911512 0.00000000 0.00000000 0.96826816 0.00000000
|
|
43 0.00000000 -1.20483724 3.09846386 0.00000000 -8.01349919
|
|
44 0.00000000 3.09846386 1.20483724 0.00000000 2.93286358
|
|
45 -0.32259202 0.00000000 0.00000000 -5.64712821 0.00000000
|
|
46 0.00000000 0.07457992 -0.19179617 0.00000000 0.62476332
|
|
47 0.00000000 -0.19179617 -0.07457992 0.00000000 -0.22865736
|
|
48 0.05578716 0.00000000 0.00000000 0.51856835 0.00000000
|
|
49 -0.36103781 0.00000000 0.00000000 0.35058915 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00267433 -0.00687754 0.00000000 0.00120162
|
|
52 -0.36103781 0.00000000 0.00000000 0.35058915 0.00000000
|
|
53 0.00000000 -0.00687754 -0.00267433 0.00000000 -0.00043978
|
|
54 -0.23983878 0.00000000 0.00000000 0.36460762 0.00000000
|
|
55 0.56446536 0.00000000 0.00000000 -0.57412292 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00189464 0.00487241 0.00000000 -0.00302176
|
|
58 0.56446536 0.00000000 0.00000000 -0.57412292 0.00000000
|
|
59 0.00000000 0.00487241 0.00189464 0.00000000 0.00110593
|
|
60 0.46227300 0.00000000 0.00000000 -0.50617104 0.00000000
|
|
61 0.00000000 0.67997649 -1.74868648 0.00000000 4.47737260
|
|
62 0.00000000 -0.78203637 -0.30409473 0.00000000 -0.73283786
|
|
63 0.04043047 0.00000000 0.00000000 1.40367433 0.00000000
|
|
64 0.00000000 0.30409473 -0.78203637 0.00000000 2.00234190
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.31887330 -0.82004221 0.00000000 1.98398257
|
|
67 0.00000000 -1.74868648 -0.67997649 0.00000000 -1.63867528
|
|
68 0.04043047 0.00000000 0.00000000 1.40367433 0.00000000
|
|
69 0.00000000 -0.82004221 -0.31887330 0.00000000 -0.72611853
|
|
70 0.21436254 0.00000000 0.00000000 3.00887038 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 3.69063865 -5.40979954 55.16321769 54.91330700
|
|
2 0.00000000 -0.67072533 1.22074807 -26.74758571 -26.47424417
|
|
3 0.00000000 -2.28827082 3.45159677 -32.37132734 -32.72500240
|
|
4 0.00000000 -1.02085880 1.49560824 -15.60742339 -15.25726550
|
|
5 -0.22336756 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.61030993 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -1.49444422 0.68052482 -0.02319050 -0.36515166
|
|
8 1.36347650 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 3.72544358 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 8.51783399 -2.46274546 0.18857218 1.23111128
|
|
11 -0.11884805 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.32473000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.59648590 0.09860713 0.02130686 -0.18044671
|
|
14 0.00000000 -0.15487187 0.15376054 3.57709230 3.52998188
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00135818 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.15487187 0.15376054 3.57709230 3.52998188
|
|
18 -0.00371097 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.43523433 0.52095017 3.57636590 3.47342684
|
|
20 0.00000000 0.14963831 -0.20754512 3.33566518 3.34605227
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00039089 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.14963831 -0.20754512 3.33566518 3.34605227
|
|
24 0.00106804 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.41656700 -0.77788658 3.26166645 3.53274927
|
|
26 -0.75699795 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.92499638 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -2.12863489 0.68814489 -0.01434132 -0.31784068
|
|
29 -0.33853977 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.32429719 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -2.06835480 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -2.12863489 0.68814489 -0.01434132 -0.31784068
|
|
34 -0.88608121 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -4.58785855 0.95496834 -0.16347351 -0.46566275
|
|
36 0.00000000 -3.40804070 6.87961612 53.90473062 -56.15258939
|
|
37 0.00000000 0.85293545 -1.41866647 -26.14026576 27.07449168
|
|
38 0.00000000 2.23770010 -4.33850700 -31.62080528 33.45148054
|
|
39 0.00000000 0.91344294 -1.90769697 -15.25781913 15.60807634
|
|
40 0.45275492 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.23706783 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.39001701 1.63592891 0.01474522 -0.36543595
|
|
43 -2.93286358 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -8.01349919 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -3.43845648 -8.56194168 -0.16013832 1.23446602
|
|
46 0.22865736 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.62476332 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.31846739 0.56310817 -0.02543640 -0.17985125
|
|
49 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00043978 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029
|
|
53 0.00120162 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.23213270 -0.68074905 3.49658467 -3.55355066
|
|
55 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00110593 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972
|
|
59 -0.00302176 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.47253697 0.82813243 3.18041623 -3.60564236
|
|
61 1.63867528 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 2.00234190 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724
|
|
64 0.73283786 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.72611853 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 4.47737260 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724
|
|
69 1.98398257 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 2.16018971 4.40358621 0.15269262 -0.46891834
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49750592
|
|
2 0.06173369
|
|
3 0.24665037
|
|
4 0.34757535
|
|
5 0.43633321
|
|
6 0.43633321
|
|
7 0.54226777
|
|
8 0.62096790
|
|
9 0.62096790
|
|
10 0.88342539
|
|
11 1.15316579
|
|
12 1.24386000
|
|
13 1.62326984
|
|
14 1.81778268
|
|
15 1.81778268
|
|
16 1.89013807
|
|
17 1.89013807
|
|
18 1.92125214
|
|
19 1.92125214
|
|
20 2.02848254
|
|
21 2.02848254
|
|
22 2.11727136
|
|
23 2.15200661
|
|
24 2.15200661
|
|
25 2.29885299
|
|
26 2.47890011
|
|
27 2.47890011
|
|
28 3.03931667
|
|
29 3.09931324
|
|
30 3.24916859
|
|
31 4.39434986
|
|
32 4.39434986
|
|
33 4.53345884
|
|
34 4.53345884
|
|
35 4.53559632
|
|
36 4.73070474
|
|
37 5.90849626
|
|
38 5.90849626
|
|
39 5.97628229
|
|
40 6.02124383
|
|
41 6.02124383
|
|
42 6.05355828
|
|
43 6.05355828
|
|
44 6.08381431
|
|
45 6.08381431
|
|
46 6.11715463
|
|
47 6.11715463
|
|
48 6.31784418
|
|
49 6.31784418
|
|
50 6.85608220
|
|
51 8.05837492
|
|
52 8.05837492
|
|
53 8.09911009
|
|
54 8.09911009
|
|
55 8.18476904
|
|
56 8.18476904
|
|
57 8.33852239
|
|
58 8.43639996
|
|
59 8.43639996
|
|
60 9.12905612
|
|
61 9.63594035
|
|
62 9.70043868
|
|
63 9.70043868
|
|
64 9.71481698
|
|
65 9.75870457
|
|
66 9.75870457
|
|
67 9.95622558
|
|
68 9.98734905
|
|
69 22.66861069
|
|
70 23.14965611
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49750592
|
|
2 0.06173369
|
|
3 0.24665037
|
|
4 0.34757535
|
|
5 0.43633321
|
|
6 0.43633321
|
|
7 0.54226777
|
|
8 0.62096790
|
|
9 0.62096790
|
|
10 0.88342539
|
|
11 1.15316579
|
|
12 1.24386000
|
|
13 1.62326984
|
|
14 1.81778268
|
|
15 1.81778268
|
|
16 1.89013807
|
|
17 1.89013807
|
|
18 1.92125214
|
|
19 1.92125214
|
|
20 2.02848254
|
|
21 2.02848254
|
|
22 2.11727136
|
|
23 2.15200661
|
|
24 2.15200661
|
|
25 2.29885299
|
|
26 2.47890011
|
|
27 2.47890011
|
|
28 3.03931667
|
|
29 3.09931324
|
|
30 3.24916859
|
|
31 4.39434986
|
|
32 4.39434986
|
|
33 4.53345884
|
|
34 4.53345884
|
|
35 4.53559632
|
|
36 4.73070474
|
|
37 5.90849626
|
|
38 5.90849626
|
|
39 5.97628229
|
|
40 6.02124383
|
|
41 6.02124383
|
|
42 6.05355828
|
|
43 6.05355828
|
|
44 6.08381431
|
|
45 6.08381431
|
|
46 6.11715463
|
|
47 6.11715463
|
|
48 6.31784418
|
|
49 6.31784418
|
|
50 6.85608220
|
|
51 8.05837492
|
|
52 8.05837492
|
|
53 8.09911009
|
|
54 8.09911009
|
|
55 8.18476904
|
|
56 8.18476904
|
|
57 8.33852239
|
|
58 8.43639996
|
|
59 8.43639996
|
|
60 9.12905612
|
|
61 9.63594035
|
|
62 9.70043868
|
|
63 9.70043868
|
|
64 9.71481698
|
|
65 9.75870457
|
|
66 9.75870457
|
|
67 9.95622558
|
|
68 9.98734905
|
|
69 22.66861069
|
|
70 23.14965611
|
|
|
|
Total CPU time for UHF = 2.437 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.117 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.283962 | 7.727003 |
|
|
| 2 | 0.326832 | 8.893562 |
|
|
| 3 | 0.453595 | 12.342953 |
|
|
| 4 | 0.479864 | 13.057776 |
|
|
| 5 | 0.554617 | 15.091897 |
|
|
| 6 | 0.554617 | 15.091897 |
|
|
| 7 | 0.608620 | 16.561382 |
|
|
| 8 | 0.608620 | 16.561382 |
|
|
| 9 | 0.611973 | 16.652628 |
|
|
| 10 | 0.620853 | 16.894271 |
|
|
| 11 | 0.691963 | 18.829275 |
|
|
| 12 | 0.728932 | 19.835239 |
|
|
| 13 | 0.827339 | 22.513047 |
|
|
| 14 | 0.827339 | 22.513047 |
|
|
| 15 | 0.843677 | 22.957619 |
|
|
| 16 | 0.843677 | 22.957619 |
|
|
| 17 | 1.073296 | 29.205862 |
|
|
| 18 | 1.089166 | 29.637725 |
|
|
| 19 | 1.254689 | 34.141829 |
|
|
| 20 | 1.265185 | 34.427428 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -1.299988 1.689968 0.368224
|
|
3 0.000000 -0.000000 0.353499 0.124962 0.037788
|
|
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 1.058636 -0.827692 0.000000 1.805785 0.732691
|
|
8 0.827692 1.058636 0.000000 1.805785 0.732691
|
|
9 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
10 0.000000 -0.000000 -0.284619 0.081008 0.033529
|
|
11 -0.000000 -0.000000 0.642024 0.412194 0.190149
|
|
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 0.036592 -0.124458 0.000000 0.016829 0.009282
|
|
14 0.124458 0.036592 0.000000 0.016829 0.009282
|
|
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 -0.163586 0.026760 0.019431
|
|
19 0.000000 -0.000000 0.061856 0.003826 0.003200
|
|
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 7.727003 eV f = 0.0000 <S**2> = 0.3944
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.685697
|
|
1A -> 4A = -0.152598
|
|
1B -> 2B = 0.685697
|
|
1B -> 4B = 0.152598
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 8.893562 eV f = 0.3682 <S**2> = 0.1333
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.686244
|
|
1A -> 3A = 0.107188
|
|
1A -> 4A = 0.101136
|
|
1B -> 2B = 0.686244
|
|
1B -> 3B = 0.107188
|
|
1B -> 4B = 0.101136
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.342953 eV f = 0.0378 <S**2> = 1.2248
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.120567
|
|
1A -> 3A = -0.690490
|
|
1B -> 2B = 0.120567
|
|
1B -> 3B = -0.690490
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.057776 eV f = 0.0000 <S**2> = 0.9586
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.695279
|
|
1B -> 3B = -0.695279
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.091897 eV f = 0.0000 <S**2> = 1.3128
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.660886
|
|
1A -> 6A = 0.207066
|
|
1A -> 9A = 0.136154
|
|
1B -> 5B = -0.619595
|
|
1B -> 6B = -0.309432
|
|
1B -> 9B = -0.126788
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.091897 eV f = 0.0000 <S**2> = 1.3128
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.207066
|
|
1A -> 6A = 0.660886
|
|
1A -> 8A = -0.136154
|
|
1B -> 5B = -0.309432
|
|
1B -> 6B = 0.619595
|
|
1B -> 8B = -0.126788
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.561382 eV f = 0.7327 <S**2> = 0.7276
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.133250
|
|
1A -> 6A = -0.668926
|
|
1A -> 8A = 0.147241
|
|
1A -> 9A = -0.111100
|
|
1B -> 5B = -0.560083
|
|
1B -> 6B = 0.389261
|
|
1B -> 8B = -0.114704
|
|
1B -> 9B = -0.144451
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.561382 eV f = 0.7327 <S**2> = 0.7276
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.668926
|
|
1A -> 6A = 0.133250
|
|
1A -> 8A = -0.111100
|
|
1A -> 9A = -0.147241
|
|
1B -> 5B = -0.389261
|
|
1B -> 6B = -0.560083
|
|
1B -> 8B = 0.144451
|
|
1B -> 9B = -0.114704
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.652628 eV f = 0.0000 <S**2> = 1.0065
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.150275
|
|
1A -> 3A = -0.101643
|
|
1A -> 4A = -0.679828
|
|
1B -> 2B = -0.150275
|
|
1B -> 3B = 0.101643
|
|
1B -> 4B = 0.679828
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.894271 eV f = 0.0335 <S**2> = 0.7739
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.110700
|
|
1A -> 4A = 0.675505
|
|
1A -> 7A = -0.162246
|
|
1B -> 2B = -0.110700
|
|
1B -> 4B = 0.675505
|
|
1B -> 7B = 0.162246
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.829275 eV f = 0.1901 <S**2> = 1.2553
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.175730
|
|
1A -> 7A = 0.668138
|
|
1A -> 10A = -0.114284
|
|
1B -> 4B = 0.175730
|
|
1B -> 7B = -0.668138
|
|
1B -> 10B = -0.114284
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.835239 eV f = 0.0000 <S**2> = 0.6190
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.690605
|
|
1A -> 10A = -0.125347
|
|
1B -> 7B = 0.690605
|
|
1B -> 10B = 0.125347
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.513047 eV f = 0.0093 <S**2> = 1.2703
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.168838
|
|
1A -> 8A = 0.681113
|
|
1B -> 6B = -0.174554
|
|
1B -> 8B = -0.655093
|
|
1B -> 9B = -0.187248
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.513047 eV f = 0.0093 <S**2> = 1.2703
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.168838
|
|
1A -> 9A = -0.681113
|
|
1B -> 5B = 0.174554
|
|
1B -> 8B = 0.187248
|
|
1B -> 9B = -0.655093
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 22.957619 eV f = 0.0000 <S**2> = 0.6887
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.127967
|
|
1A -> 8A = -0.691162
|
|
1B -> 6B = -0.127827
|
|
1B -> 8B = -0.657362
|
|
1B -> 9B = -0.218581
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 22.957619 eV f = 0.0000 <S**2> = 0.6887
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.127967
|
|
1A -> 9A = -0.691162
|
|
1B -> 5B = -0.127827
|
|
1B -> 8B = -0.218581
|
|
1B -> 9B = 0.657362
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 29.205862 eV f = 0.0000 <S**2> = 1.3523
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.118604
|
|
1A -> 10A = -0.687178
|
|
1B -> 7B = -0.118604
|
|
1B -> 10B = 0.687178
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 29.637725 eV f = 0.0194 <S**2> = 0.6501
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.106358
|
|
1A -> 10A = 0.689367
|
|
1B -> 7B = -0.106358
|
|
1B -> 10B = 0.689367
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 34.141829 eV f = 0.0032 <S**2> = 1.1039
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.693621
|
|
1B -> 11B = 0.693621
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 34.427428 eV f = 0.0000 <S**2> = 0.9922
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.682816
|
|
1A -> 12A = -0.151593
|
|
1B -> 11B = -0.682816
|
|
1B -> 12B = 0.151593
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.136267
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.708 seconds
|
|
|