2579 lines
185 KiB
Plaintext
2579 lines
185 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 3.518000 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.1338356753
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------------------
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Nuclear repulsion energy = 0.8819620178
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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 = 1.127 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -1.0425805627 | -0.8476855236 | 1.000000 |
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| 2 | -1.1113722821 | -0.7366320484 | 0.030543 |
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| 3 | -1.1149292139 | -0.7179024410 | 0.013855 |
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| 4 | -1.1157119216 | -0.7144143527 | 0.008227 |
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| 5 | -1.1160050918 | -0.7136707934 | 0.005119 |
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| 6 | -1.1161230300 | -0.7134881120 | 0.003237 |
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| 7 | -1.1161709279 | -0.7134371664 | 0.002058 |
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| 8 | -1.1161904107 | -0.7134213853 | 0.001312 |
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| 9 | -1.1161983379 | -0.7134160745 | 0.000837 |
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| 10 | -1.1162015635 | -0.7134141727 | 0.000534 |
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| 11 | -1.1162028761 | -0.7134134609 | 0.000340 |
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| 12 | -1.1162034102 | -0.7134131863 | 0.000217 |
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| 13 | -1.1162036276 | -0.7134130783 | 0.000138 |
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| 14 | -1.1162037160 | -0.7134130352 | 0.000088 |
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| 15 | -1.1162037520 | -0.7134130179 | 0.000056 |
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| 16 | -1.1162037666 | -0.7134130109 | 0.000036 |
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| 17 | -1.1162037726 | -0.7134130081 | 0.000023 |
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| 18 | -1.1162037750 | -0.7134130070 | 0.000015 |
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| 19 | -1.1162037760 | -0.7134130065 | 0.000009 |
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| 20 | -1.1162037764 | -0.7134130063 | 0.000006 |
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| 21 | -1.1162037766 | -0.7134130062 | 0.000004 |
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| 22 | -1.1162037767 | -0.7134130062 | 0.000002 |
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| 23 | -1.1162037767 | -0.7134130062 | 0.000002 |
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| 24 | -1.1162037767 | -0.7134130062 | 0.000001 |
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| 25 | -1.1162037767 | -0.7134130062 | 0.000001 |
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| 26 | -1.1162037767 | -0.7134130062 | 0.000000 |
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| 27 | -1.1162037767 | -0.7134130062 | 0.000000 |
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| 28 | -1.1162037767 | -0.7134130062 | 0.000000 |
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| 29 | -1.1162037767 | -0.7134130062 | 0.000000 |
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| 30 | -1.1162037767 | -0.7134130062 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.7115788007 au
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One-electron a energy: -1.3557894003 au
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One-electron b energy: -1.3557894003 au
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Kinetic energy: 1.2964375375 au
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Kinetic a energy: 0.6482187687 au
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Kinetic b energy: 0.6482187687 au
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Potential energy: -4.0080163381 au
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Potential a energy: -2.0040081691 au
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Potential b energy: -2.0040081691 au
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-------------------------------------------------
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Two-electron energy: 0.7134130062 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.7134130062 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 1.4268260124 au
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Hartree aa energy: 0.3567065031 au
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Hartree ab energy: 0.7134130062 au
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Hartree bb energy: 0.3567065031 au
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Exchange energy: -0.7134130062 au
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Exchange a energy: -0.3567065031 au
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Exchange b energy: -0.3567065031 au
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-------------------------------------------------
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Electronic energy: -1.9981657945 au
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Nuclear repulsion: 0.8819620178 au
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UHF energy: -1.1162037767 au
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-------------------------------------------------
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UHF HOMO a energy: -17.479952 eV
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UHF LUMO a energy: 4.294258 eV
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UHF HOMOa-LUMOa gap: 21.774210 eV
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-------------------------------------------------
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UHF HOMO b energy: -17.479952 eV
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UHF LUMO b energy: 4.294258 eV
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UHF HOMOb-LUMOb gap : 21.774210 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.000000
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<S**2> (exact) : 0.000000
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<S**2> : 0.000000
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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-0.000000 -0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.93864703 0.31391987 0.03190081 0.00000000 0.00000000
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2 0.05016590 0.55423650 -0.08811073 0.00000000 0.00000000
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3 0.21650596 -1.53031034 1.44475713 0.00000000 0.00000000
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4 0.20214298 3.60065692 -1.10135231 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -0.46044218 -0.05089615
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6 0.00000000 0.00000000 0.00000000 -0.05089615 0.46044218
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7 -0.00751952 -0.03844069 -0.06057939 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 1.64660508 0.18201168
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9 0.00000000 0.00000000 0.00000000 0.18201168 -1.64660508
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10 -0.00878614 0.27918362 0.25133604 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 -0.80918120 -0.08944490
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12 0.00000000 0.00000000 0.00000000 -0.08944490 0.80918120
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13 -0.01334337 -0.07375362 -0.13482995 0.00000000 0.00000000
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14 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00161283 0.00017828
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17 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00017828 -0.00161283
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19 -0.00325517 0.00821567 -0.03487249 0.00000000 0.00000000
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20 -0.00101701 0.14247860 -0.18506140 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 -0.00792411 -0.00087591
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23 -0.00101701 0.14247860 -0.18506140 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00087591 0.00792411
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25 0.00029719 0.21562736 -0.25543046 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 -0.67643911 -0.07477192
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27 0.00000000 0.00000000 0.00000000 -0.03343902 0.30251277
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28 -0.00025630 -0.01294945 -0.04297556 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 -0.30251277 -0.03343902
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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 -0.30207067 -0.03339015
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32 0.00000000 0.00000000 0.00000000 -0.07477192 0.67643911
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33 -0.00025630 -0.01294945 -0.04297556 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.03339015 0.30207067
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35 -0.00062293 -0.03873746 -0.14525534 0.00000000 0.00000000
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|
36 -0.93864670 -0.31392008 0.03190083 0.00000000 0.00000000
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|
37 0.05016597 -0.55423649 -0.08811047 0.00000000 0.00000000
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|
38 0.21650620 1.53031086 1.44475626 0.00000000 0.00000000
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39 0.20214310 -3.60065726 -1.10135066 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -0.46044214 -0.05089614
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41 0.00000000 0.00000000 0.00000000 -0.05089614 0.46044214
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42 0.00751953 -0.03844066 0.06057941 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 1.64660498 0.18201167
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44 0.00000000 0.00000000 0.00000000 0.18201167 -1.64660498
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45 0.00878615 0.27918352 -0.25133618 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.80918095 -0.08944487
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47 0.00000000 0.00000000 0.00000000 -0.08944487 0.80918095
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48 0.01334337 -0.07375351 0.13482998 0.00000000 0.00000000
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49 -0.00097986 -0.00673388 -0.01508533 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00161283 -0.00017828
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52 -0.00097986 -0.00673388 -0.01508533 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.00017828 0.00161283
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54 -0.00325518 -0.00821568 -0.03487249 0.00000000 0.00000000
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55 -0.00101701 -0.14247866 -0.18506132 0.00000000 0.00000000
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|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00792408 0.00087591
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58 -0.00101701 -0.14247866 -0.18506132 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00087591 -0.00792408
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60 0.00029719 -0.21562745 -0.25543035 0.00000000 0.00000000
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|
61 0.00000000 0.00000000 0.00000000 -0.67643906 -0.07477191
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62 0.00000000 0.00000000 0.00000000 -0.03343902 0.30251274
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63 0.00025630 -0.01294943 0.04297557 0.00000000 0.00000000
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|
64 0.00000000 0.00000000 0.00000000 -0.30251274 -0.03343902
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
66 0.00000000 0.00000000 0.00000000 -0.30207064 -0.03339015
|
|
67 0.00000000 0.00000000 0.00000000 -0.07477191 0.67643906
|
|
68 0.00025630 -0.01294943 0.04297557 0.00000000 0.00000000
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|
69 0.00000000 0.00000000 0.00000000 -0.03339015 0.30207064
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70 0.00062293 -0.03873740 0.14525536 0.00000000 0.00000000
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6 7 8 9 10
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1 0.02647448 -0.24327056 0.00000000 0.00000000 1.74410831
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2 -1.43530626 0.29359676 0.00000000 0.00000000 0.68729811
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3 4.86681009 1.41248716 0.00000000 0.00000000 -3.99415199
|
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4 -3.68176119 -0.49120749 0.00000000 0.00000000 0.25403720
|
|
5 0.00000000 0.00000000 0.56829045 0.03703731 0.00000000
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|
6 0.00000000 0.00000000 -0.03703731 0.56829045 0.00000000
|
|
7 0.03729541 -0.44846094 0.00000000 0.00000000 -0.00628417
|
|
8 0.00000000 0.00000000 -1.65737391 -0.10801636 0.00000000
|
|
9 0.00000000 0.00000000 0.10801636 -1.65737391 0.00000000
|
|
10 -0.52709166 1.65431074 0.00000000 0.00000000 0.04489713
|
|
11 0.00000000 0.00000000 2.67827569 0.17455179 0.00000000
|
|
12 0.00000000 0.00000000 -0.17455179 2.67827569 0.00000000
|
|
13 0.06847712 -2.07187770 0.00000000 0.00000000 -0.65049283
|
|
14 -0.01711882 -0.01678358 0.00000000 0.00000000 0.03608144
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.03275883 0.00213500 0.00000000
|
|
17 -0.01711882 -0.01678358 0.00000000 0.00000000 0.03608144
|
|
18 0.00000000 0.00000000 -0.00213500 0.03275883 0.00000000
|
|
19 -0.01586256 -0.03494501 0.00000000 0.00000000 0.10604118
|
|
20 -0.39962642 -0.03320884 0.00000000 0.00000000 0.71109644
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.42561036 0.02773839 0.00000000
|
|
23 -0.39962642 -0.03320884 0.00000000 0.00000000 0.71109644
|
|
24 0.00000000 0.00000000 -0.02773839 0.42561036 0.00000000
|
|
25 -0.56822440 -0.51195873 0.00000000 0.00000000 0.70964167
|
|
26 0.00000000 0.00000000 0.77511443 0.05051669 0.00000000
|
|
27 0.00000000 0.00000000 -0.02259175 0.34664171 0.00000000
|
|
28 -0.00209308 -0.28699699 0.00000000 0.00000000 -0.00423336
|
|
29 0.00000000 0.00000000 0.34664171 0.02259175 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.43061939 0.02806484 0.00000000
|
|
32 0.00000000 0.00000000 -0.05051669 0.77511443 0.00000000
|
|
33 -0.00209308 -0.28699699 0.00000000 0.00000000 -0.00423336
|
|
34 0.00000000 0.00000000 -0.02806484 0.43061939 0.00000000
|
|
35 0.02819421 -0.77367738 0.00000000 0.00000000 0.10326953
|
|
36 -0.02647461 -0.24327052 0.00000000 0.00000000 1.74410802
|
|
37 1.43530637 0.29359699 0.00000000 0.00000000 0.68730003
|
|
38 -4.86681045 1.41248908 0.00000000 0.00000000 -3.99414022
|
|
39 3.68176136 -0.49120772 0.00000000 0.00000000 0.25403644
|
|
40 0.00000000 0.00000000 -0.56829054 -0.03703731 0.00000000
|
|
41 0.00000000 0.00000000 0.03703731 -0.56829054 0.00000000
|
|
42 0.03729542 0.44846094 0.00000000 0.00000000 0.00628422
|
|
43 0.00000000 0.00000000 1.65737422 0.10801638 0.00000000
|
|
44 0.00000000 0.00000000 -0.10801638 1.65737422 0.00000000
|
|
45 -0.52709168 -1.65431088 0.00000000 0.00000000 -0.04489844
|
|
46 0.00000000 0.00000000 -2.67827580 -0.17455180 0.00000000
|
|
47 0.00000000 0.00000000 0.17455180 -2.67827580 0.00000000
|
|
48 0.06847731 2.07187715 0.00000000 0.00000000 0.65048928
|
|
49 0.01711882 -0.01678359 0.00000000 0.00000000 0.03608142
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.03275883 0.00213500 0.00000000
|
|
52 0.01711882 -0.01678359 0.00000000 0.00000000 0.03608142
|
|
53 0.00000000 0.00000000 -0.00213500 0.03275883 0.00000000
|
|
54 0.01586257 -0.03494500 0.00000000 0.00000000 0.10604124
|
|
55 0.39962649 -0.03320886 0.00000000 0.00000000 0.71109635
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.42561037 0.02773839 0.00000000
|
|
58 0.39962649 -0.03320886 0.00000000 0.00000000 0.71109635
|
|
59 0.00000000 0.00000000 -0.02773839 0.42561037 0.00000000
|
|
60 0.56822446 -0.51195868 0.00000000 0.00000000 0.70964213
|
|
61 0.00000000 0.00000000 -0.77511455 -0.05051669 0.00000000
|
|
62 0.00000000 0.00000000 0.02259175 -0.34664176 0.00000000
|
|
63 -0.00209307 0.28699700 0.00000000 0.00000000 0.00423345
|
|
64 0.00000000 0.00000000 -0.34664176 -0.02259175 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.43061944 -0.02806485 0.00000000
|
|
67 0.00000000 0.00000000 0.05051669 -0.77511455 0.00000000
|
|
68 -0.00209307 0.28699700 0.00000000 0.00000000 0.00423345
|
|
69 0.00000000 0.00000000 0.02806485 -0.43061944 0.00000000
|
|
70 0.02819421 0.77367739 0.00000000 0.00000000 -0.10326942
|
|
11 12 13 14 15
|
|
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16 17 18 19 20
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26 27 28 29 30
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48 0.00000000 0.00000000 -3.24734027 0.79137687 -0.70999323
|
|
49 0.00000000 0.00000000 0.42301377 3.60277281 -3.33888673
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.20080465 -2.67763223 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.42301377 3.60277281 -3.33888673
|
|
53 2.67763223 -0.20080465 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 1.13690182 2.51828151 -5.18111791
|
|
55 0.00000000 0.00000000 7.64051097 2.77297276 -2.96011447
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.15427927 -2.05723903 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 7.64051097 2.77297276 -2.96011447
|
|
59 2.05723903 -0.15427927 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 19.36759410 1.31086234 -2.63260285
|
|
61 0.00123207 0.01642900 0.00000000 0.00000000 0.00000000
|
|
62 -0.00734727 0.00055100 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
|
|
64 0.00055100 0.00734727 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.14275331 1.90354596 0.00000000 0.00000000 0.00000000
|
|
67 -0.01642900 0.00123207 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
|
|
69 -1.90354596 0.14275331 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 27.03149542 1.61073588 0.92328853
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.93864670 -0.31392008 -0.03190083 0.00000000 0.00000000
|
|
2 0.05016597 -0.55423649 0.08811047 0.00000000 0.00000000
|
|
3 0.21650620 1.53031086 -1.44475626 0.00000000 0.00000000
|
|
4 0.20214310 -3.60065726 1.10135066 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.46190196 0.03526980
|
|
6 0.00000000 0.00000000 0.00000000 0.03526980 -0.46190196
|
|
7 -0.00751953 0.03844066 0.06057941 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -1.65182551 -0.12612969
|
|
9 0.00000000 0.00000000 0.00000000 -0.12612969 1.65182551
|
|
10 -0.00878615 -0.27918352 -0.25133618 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.81174644 0.06198314
|
|
12 0.00000000 0.00000000 0.00000000 0.06198314 -0.81174644
|
|
13 -0.01334337 0.07375351 0.13482998 0.00000000 0.00000000
|
|
14 -0.00097986 -0.00673388 0.01508533 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.00161794 -0.00012354
|
|
17 -0.00097986 -0.00673388 0.01508533 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.00012354 0.00161794
|
|
19 -0.00325518 -0.00821568 0.03487249 0.00000000 0.00000000
|
|
20 -0.00101701 -0.14247866 0.18506132 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00794920 0.00060698
|
|
23 -0.00101701 -0.14247866 0.18506132 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00060698 -0.00794920
|
|
25 0.00029719 -0.21562745 0.25543035 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.67858369 0.05181513
|
|
27 0.00000000 0.00000000 0.00000000 0.02317243 -0.30347185
|
|
28 -0.00025630 0.01294943 0.04297557 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.30347185 0.02317243
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.30302835 0.02313857
|
|
32 0.00000000 0.00000000 0.00000000 0.05181513 -0.67858369
|
|
33 -0.00025630 0.01294943 0.04297557 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.02313857 -0.30302835
|
|
35 -0.00062293 0.03873740 0.14525536 0.00000000 0.00000000
|
|
36 -0.93864703 0.31391987 -0.03190081 0.00000000 0.00000000
|
|
37 0.05016590 0.55423650 0.08811073 0.00000000 0.00000000
|
|
38 0.21650596 -1.53031034 -1.44475713 0.00000000 0.00000000
|
|
39 0.20214298 3.60065692 1.10135231 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.46190200 0.03526980
|
|
41 0.00000000 0.00000000 0.00000000 0.03526980 -0.46190200
|
|
42 0.00751952 0.03844069 -0.06057939 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -1.65182561 -0.12612970
|
|
44 0.00000000 0.00000000 0.00000000 -0.12612970 1.65182561
|
|
45 0.00878614 -0.27918362 0.25133604 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.81174670 0.06198316
|
|
47 0.00000000 0.00000000 0.00000000 0.06198316 -0.81174670
|
|
48 0.01334337 0.07375362 -0.13482995 0.00000000 0.00000000
|
|
49 -0.00097986 0.00673387 0.01508533 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00161794 0.00012354
|
|
52 -0.00097986 0.00673387 0.01508533 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00012354 -0.00161794
|
|
54 -0.00325517 0.00821567 0.03487249 0.00000000 0.00000000
|
|
55 -0.00101701 0.14247860 0.18506140 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.00794923 -0.00060699
|
|
58 -0.00101701 0.14247860 0.18506140 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.00060699 0.00794923
|
|
60 0.00029719 0.21562736 0.25543046 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.67858375 0.05181513
|
|
62 0.00000000 0.00000000 0.00000000 0.02317243 -0.30347188
|
|
63 0.00025630 0.01294945 -0.04297556 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.30347188 0.02317243
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.30302838 0.02313857
|
|
67 0.00000000 0.00000000 0.00000000 0.05181513 -0.67858375
|
|
68 0.00025630 0.01294945 -0.04297556 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.02313857 -0.30302838
|
|
70 0.00062293 0.03873746 -0.14525534 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 0.02647461 0.24327052 0.00000000 0.00000000 1.74410802
|
|
2 -1.43530637 -0.29359699 0.00000000 0.00000000 0.68730004
|
|
3 4.86681045 -1.41248908 0.00000000 0.00000000 -3.99414021
|
|
4 -3.68176136 0.49120772 0.00000000 0.00000000 0.25403644
|
|
5 0.00000000 0.00000000 0.56945887 0.00651860 0.00000000
|
|
6 0.00000000 0.00000000 -0.00651860 0.56945887 0.00000000
|
|
7 0.03729542 0.44846094 0.00000000 0.00000000 -0.00628422
|
|
8 0.00000000 0.00000000 -1.66078157 -0.01901099 0.00000000
|
|
9 0.00000000 0.00000000 0.01901099 -1.66078157 0.00000000
|
|
10 -0.52709168 -1.65431088 0.00000000 0.00000000 0.04489844
|
|
11 0.00000000 0.00000000 2.68378200 0.03072129 0.00000000
|
|
12 0.00000000 0.00000000 -0.03072129 2.68378200 0.00000000
|
|
13 0.06847731 2.07187715 0.00000000 0.00000000 -0.65048928
|
|
14 -0.01711882 0.01678359 0.00000000 0.00000000 0.03608142
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.03282617 0.00037576 0.00000000
|
|
17 -0.01711882 0.01678359 0.00000000 0.00000000 0.03608142
|
|
18 0.00000000 0.00000000 -0.00037576 0.03282617 0.00000000
|
|
19 -0.01586257 0.03494500 0.00000000 0.00000000 0.10604124
|
|
20 -0.39962649 0.03320886 0.00000000 0.00000000 0.71109635
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.42648537 0.00488198 0.00000000
|
|
23 -0.39962649 0.03320886 0.00000000 0.00000000 0.71109635
|
|
24 0.00000000 0.00000000 -0.00488198 0.42648537 0.00000000
|
|
25 -0.56822446 0.51195868 0.00000000 0.00000000 0.70964213
|
|
26 0.00000000 0.00000000 0.77670808 0.00889099 0.00000000
|
|
27 0.00000000 0.00000000 -0.00397617 0.34735441 0.00000000
|
|
28 -0.00209307 0.28699700 0.00000000 0.00000000 -0.00423345
|
|
29 0.00000000 0.00000000 0.34735441 0.00397617 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.43150474 0.00493944 0.00000000
|
|
32 0.00000000 0.00000000 -0.00889099 0.77670808 0.00000000
|
|
33 -0.00209307 0.28699700 0.00000000 0.00000000 -0.00423345
|
|
34 0.00000000 0.00000000 -0.00493944 0.43150474 0.00000000
|
|
35 0.02819421 0.77367739 0.00000000 0.00000000 0.10326942
|
|
36 -0.02647448 0.24327056 0.00000000 0.00000000 1.74410831
|
|
37 1.43530626 -0.29359676 0.00000000 0.00000000 0.68729811
|
|
38 -4.86681009 -1.41248716 0.00000000 0.00000000 -3.99415199
|
|
39 3.68176119 0.49120749 0.00000000 0.00000000 0.25403720
|
|
40 0.00000000 0.00000000 -0.56945879 -0.00651860 0.00000000
|
|
41 0.00000000 0.00000000 0.00651860 -0.56945879 0.00000000
|
|
42 0.03729541 -0.44846094 0.00000000 0.00000000 0.00628417
|
|
43 0.00000000 0.00000000 1.66078126 0.01901098 0.00000000
|
|
44 0.00000000 0.00000000 -0.01901098 1.66078126 0.00000000
|
|
45 -0.52709166 1.65431074 0.00000000 0.00000000 -0.04489713
|
|
46 0.00000000 0.00000000 -2.68378188 -0.03072129 0.00000000
|
|
47 0.00000000 0.00000000 0.03072129 -2.68378188 0.00000000
|
|
48 0.06847712 -2.07187770 0.00000000 0.00000000 0.65049283
|
|
49 0.01711882 0.01678358 0.00000000 0.00000000 0.03608144
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.03282618 0.00037576 0.00000000
|
|
52 0.01711882 0.01678358 0.00000000 0.00000000 0.03608144
|
|
53 0.00000000 0.00000000 -0.00037576 0.03282618 0.00000000
|
|
54 0.01586256 0.03494501 0.00000000 0.00000000 0.10604118
|
|
55 0.39962642 0.03320884 0.00000000 0.00000000 0.71109644
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.42648536 0.00488198 0.00000000
|
|
58 0.39962642 0.03320884 0.00000000 0.00000000 0.71109644
|
|
59 0.00000000 0.00000000 -0.00488198 0.42648536 0.00000000
|
|
60 0.56822440 0.51195873 0.00000000 0.00000000 0.70964167
|
|
61 0.00000000 0.00000000 -0.77670796 -0.00889099 0.00000000
|
|
62 0.00000000 0.00000000 0.00397617 -0.34735436 0.00000000
|
|
63 -0.00209308 -0.28699699 0.00000000 0.00000000 0.00423336
|
|
64 0.00000000 0.00000000 -0.34735436 -0.00397617 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.43150469 -0.00493944 0.00000000
|
|
67 0.00000000 0.00000000 0.00889099 -0.77670796 0.00000000
|
|
68 -0.00209308 -0.28699699 0.00000000 0.00000000 0.00423336
|
|
69 0.00000000 0.00000000 0.00493944 -0.43150469 0.00000000
|
|
70 0.02819421 -0.77367738 0.00000000 0.00000000 -0.10326953
|
|
11 12 13 14 15
|
|
1 0.13448118 -1.71235719 0.00000000 0.00000000 0.00000000
|
|
2 -12.14389651 -6.49016488 0.00000000 0.00000000 0.00000000
|
|
3 -48.34189872 0.08968554 0.00000000 0.00000000 0.00000000
|
|
4 0.96397903 -2.14248459 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.34655495 -0.00914326 0.00000000
|
|
6 0.00000000 0.00000000 -0.00914326 -1.34655495 0.00000000
|
|
7 0.33026753 0.18890521 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -5.11444961 0.03472768 0.00000000
|
|
9 0.00000000 0.00000000 0.03472768 5.11444961 0.00000000
|
|
10 -7.10259212 -2.69055684 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.92021309 -0.00624835 0.00000000
|
|
12 0.00000000 0.00000000 -0.00624835 -0.92021309 0.00000000
|
|
13 -16.55073704 -2.65302326 0.00000000 0.00000000 0.00000000
|
|
14 0.09027386 -0.02187875 0.00000000 0.00000000 -0.08033609
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009522
|
|
16 0.00000000 0.00000000 -0.00906757 0.00006157 0.00000000
|
|
17 0.09027386 -0.02187875 0.00000000 0.00000000 0.08033609
|
|
18 0.00000000 0.00000000 0.00006157 0.00906757 0.00000000
|
|
19 -0.32219232 -0.08373216 0.00000000 0.00000000 0.00000000
|
|
20 -0.32209273 -1.14475679 0.00000000 0.00000000 0.51950284
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00061578
|
|
22 0.00000000 0.00000000 0.02368414 -0.00016082 0.00000000
|
|
23 -0.32209273 -1.14475679 0.00000000 0.00000000 -0.51950284
|
|
24 0.00000000 0.00000000 -0.00016082 -0.02368414 0.00000000
|
|
25 -3.26137083 -2.19333502 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 2.02569667 -0.01375471 0.00000000
|
|
27 0.00000000 0.00000000 -0.00615129 -0.90591909 0.00000000
|
|
28 0.42627983 0.06991510 0.00000000 0.00000000 -0.01711337
|
|
29 0.00000000 0.00000000 0.90591909 -0.00615129 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002028
|
|
31 0.00000000 0.00000000 0.91066632 -0.00618353 0.00000000
|
|
32 0.00000000 0.00000000 -0.01375471 -2.02569667 0.00000000
|
|
33 0.42627983 0.06991510 0.00000000 0.00000000 0.01711337
|
|
34 0.00000000 0.00000000 -0.00618353 -0.91066632 0.00000000
|
|
35 0.55584497 0.16784531 0.00000000 0.00000000 0.00000000
|
|
36 -0.13448077 1.71235682 0.00000000 0.00000000 0.00000000
|
|
37 12.14389671 6.49016479 0.00000000 0.00000000 0.00000000
|
|
38 48.34189784 -0.08968493 0.00000000 0.00000000 0.00000000
|
|
39 -0.96397900 2.14248461 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 1.34655505 -0.00914326 0.00000000
|
|
41 0.00000000 0.00000000 -0.00914326 -1.34655505 0.00000000
|
|
42 0.33026755 0.18890520 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -5.11444989 0.03472768 0.00000000
|
|
44 0.00000000 0.00000000 0.03472768 5.11444989 0.00000000
|
|
45 -7.10259219 -2.69055673 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.92021336 -0.00624835 0.00000000
|
|
47 0.00000000 0.00000000 -0.00624835 -0.92021336 0.00000000
|
|
48 -16.55073678 -2.65302340 0.00000000 0.00000000 0.00000000
|
|
49 -0.09027385 0.02187874 0.00000000 0.00000000 -0.08033610
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009522
|
|
51 0.00000000 0.00000000 0.00906757 -0.00006157 0.00000000
|
|
52 -0.09027385 0.02187874 0.00000000 0.00000000 0.08033610
|
|
53 0.00000000 0.00000000 -0.00006157 -0.00906757 0.00000000
|
|
54 0.32219234 0.08373214 0.00000000 0.00000000 0.00000000
|
|
55 0.32209290 1.14475667 0.00000000 0.00000000 0.51950290
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00061578
|
|
57 0.00000000 0.00000000 -0.02368426 0.00016082 0.00000000
|
|
58 0.32209290 1.14475667 0.00000000 0.00000000 -0.51950290
|
|
59 0.00000000 0.00000000 0.00016082 0.02368426 0.00000000
|
|
60 3.26137095 2.19333492 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 2.02569680 -0.01375471 0.00000000
|
|
62 0.00000000 0.00000000 -0.00615129 -0.90591915 0.00000000
|
|
63 0.42627984 0.06991508 0.00000000 0.00000000 0.01711336
|
|
64 0.00000000 0.00000000 0.90591915 -0.00615129 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00002028
|
|
66 0.00000000 0.00000000 0.91066640 -0.00618353 0.00000000
|
|
67 0.00000000 0.00000000 -0.01375471 -2.02569680 0.00000000
|
|
68 0.42627984 0.06991508 0.00000000 0.00000000 -0.01711336
|
|
69 0.00000000 0.00000000 -0.00618353 -0.91066640 0.00000000
|
|
70 0.55584498 0.16784529 0.00000000 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 -0.00098933 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 1.18289971 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 1.62708710 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 -0.42521290 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.90450795 0.05665996 0.00000000
|
|
6 0.00000000 0.00000000 0.05665996 -0.90450795 0.00000000
|
|
7 0.00000000 -0.75034294 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -1.56149906 -0.09781504 0.00000000
|
|
9 0.00000000 0.00000000 -0.09781504 1.56149906 0.00000000
|
|
10 0.00000000 2.96822585 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 2.70464167 0.16942349 0.00000000
|
|
12 0.00000000 0.00000000 0.16942349 -2.70464167 0.00000000
|
|
13 0.00000000 -2.04405104 0.00000000 0.00000000 0.00000000
|
|
14 -0.00008247 -0.05692849 0.00000000 0.00000000 0.06349172
|
|
15 0.09276413 0.00000000 0.00000000 0.00000000 -0.00000064
|
|
16 0.00000000 0.00000000 0.13389196 0.00838723 0.00000000
|
|
17 0.00008247 -0.05692849 0.00000000 0.00000000 -0.06349172
|
|
18 0.00000000 0.00000000 0.00838723 -0.13389196 0.00000000
|
|
19 0.00000000 -0.11420900 0.00000000 0.00000000 0.00000000
|
|
20 0.00053328 -0.15336815 0.00000000 0.00000000 -1.24889985
|
|
21 -0.59987021 0.00000000 0.00000000 0.00000000 0.00001263
|
|
22 0.00000000 0.00000000 1.94386462 0.12176709 0.00000000
|
|
23 -0.00053328 -0.15336815 0.00000000 0.00000000 1.24889985
|
|
24 0.00000000 0.00000000 0.12176709 -1.94386462 0.00000000
|
|
25 0.00000000 -1.96723468 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 1.19584279 0.07490969 0.00000000
|
|
27 0.00000000 0.00000000 0.03350063 -0.53479716 0.00000000
|
|
28 -0.00001757 -0.50117737 0.00000000 0.00000000 -0.15987864
|
|
29 0.00000000 0.00000000 0.53479716 0.03350063 0.00000000
|
|
30 0.01976081 0.00000000 0.00000000 0.00000000 0.00000162
|
|
31 0.00000000 0.00000000 0.85812965 0.05375475 0.00000000
|
|
32 0.00000000 0.00000000 0.07490969 -1.19584279 0.00000000
|
|
33 0.00001757 -0.50117737 0.00000000 0.00000000 0.15987864
|
|
34 0.00000000 0.00000000 0.05375475 -0.85812965 0.00000000
|
|
35 0.00000000 -1.54255850 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 -0.00098924 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 1.18289890 0.00000000 0.00000000 0.00000000
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26 27 28 29 30
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31 32 33 34 35
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62 1.71092795 0.00000000 3.26540631 -0.49107239 0.00000000
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63 0.00000000 2.42780206 0.00000000 0.00000000 1.82007207
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64 0.13272891 0.00000000 -0.49107239 -3.26540631 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 3.82575121 0.00000000 7.30167048 -1.09807125 0.00000000
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69 1.68113842 0.00000000 3.31109631 -0.49794354 0.00000000
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36 37 38 39 40
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26 0.00000000 0.69772059 5.67767710 -1.42132152 -0.83232741
|
|
27 0.00000000 -2.53913439 0.31203013 0.37222814 -0.63563431
|
|
28 3.88862480 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.31203013 2.53913439 -0.63563431 -0.37222814
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.29346806 2.38808612 -1.42673140 -0.83549544
|
|
32 0.00000000 -5.67767710 0.69772059 0.83232741 -1.42132152
|
|
33 3.88862480 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 -2.38808612 0.29346806 0.83549544 -1.42673140
|
|
35 8.61440136 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 -2.45955631 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 52.26280212 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 13.14522703 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 1.16681839 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 -0.30495940 -2.48159653 0.14054463 0.08230309
|
|
41 0.00000000 2.48159653 -0.30495940 -0.08230309 0.14054463
|
|
42 4.81105691 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 1.45611210 11.84906171 2.95221350 1.72881941
|
|
44 0.00000000 -11.84906171 1.45611210 -1.72881941 2.95221350
|
|
45 -47.21216206 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 -0.08587148 -0.69877621 -0.21012728 -0.12305076
|
|
47 0.00000000 0.69877621 -0.08587148 0.12305076 -0.21012728
|
|
48 -5.79823345 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.31890561 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.04332762 0.35257704 0.17798984 0.10423104
|
|
52 -0.31890561 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 -0.35257704 0.04332762 -0.10423104 0.17798984
|
|
54 3.39008506 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 2.38475155 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.09547620 -0.77693426 0.18882550 0.11057642
|
|
58 2.38475155 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.77693426 -0.09547620 -0.11057642 0.18882550
|
|
60 11.11485502 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -0.69772070 -5.67767800 -1.42131874 -0.83232578
|
|
62 0.00000000 2.53913479 -0.31203018 0.37222741 -0.63563306
|
|
63 3.88862494 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 -0.31203018 -2.53913479 -0.63563306 -0.37222741
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.29346817 -2.38808707 -1.42673022 -0.83549476
|
|
67 0.00000000 5.67767800 -0.69772070 0.83232578 -1.42131874
|
|
68 3.88862494 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 2.38808707 -0.29346817 0.83549476 -1.42673022
|
|
70 8.61440161 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 62 63 64 65
|
|
1 0.00000000 0.00000000 -3.87302886 4.65295303 -0.73616345
|
|
2 0.00000000 0.00000000 -13.24088074 -7.70386976 84.12902173
|
|
3 0.00000000 0.00000000 -5.90097757 -3.97348163 17.58043862
|
|
4 0.00000000 0.00000000 0.72924363 -1.13293112 0.64496621
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.69515269 -0.77855559 -10.25011373
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -3.38490601 1.71946833 85.69724303
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -3.51850781 0.44151115 8.09081324
|
|
14 1.03758047 -0.00191065 0.70331878 1.18013405 -2.17233164
|
|
15 0.00220623 1.19809473 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -1.03758047 0.00191065 0.70331878 1.18013405 -2.17233164
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.53193235 2.53433574 3.78596564
|
|
20 0.26895947 -0.00049528 0.07791651 1.02476479 3.52058078
|
|
21 0.00057189 0.31056765 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.26895947 0.00049528 0.07791651 1.02476479 3.52058078
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -2.67546193 2.79180373 17.75086367
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.95921902 -0.00176635 -0.56244849 -0.29687597 -10.04020403
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00203961 1.10761071 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.95921902 0.00176635 -0.56244849 -0.29687597 -10.04020403
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.86172252 1.04160745 -19.10966802
|
|
36 0.00000000 0.00000000 3.87302869 4.65295308 0.73616316
|
|
37 0.00000000 0.00000000 13.24088078 -7.70387565 -84.12902122
|
|
38 0.00000000 0.00000000 5.90097769 -3.97348284 -17.58043837
|
|
39 0.00000000 0.00000000 -0.72924359 -1.13293117 -0.64496614
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.69515266 0.77855485 -10.25011378
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -3.38490617 -1.71946228 85.69724314
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.51850781 -0.44151058 8.09081327
|
|
49 -1.03758047 0.00191065 -0.70331877 1.18013419 2.17233156
|
|
50 -0.00220623 -1.19809472 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 1.03758047 -0.00191065 -0.70331877 1.18013419 2.17233156
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.53193233 2.53433547 -3.78596581
|
|
55 -0.26895947 0.00049528 -0.07791653 1.02476454 -3.52058084
|
|
56 -0.00057189 -0.31056765 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.26895947 -0.00049528 -0.07791653 1.02476454 -3.52058084
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 2.67546193 2.79180247 -17.75086386
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.95921902 -0.00176635 -0.56244845 0.29687526 -10.04020405
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00203961 1.10761071 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.95921902 0.00176635 -0.56244845 0.29687526 -10.04020405
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.86172243 -1.04160880 -19.10966795
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -9.24508486 60.67896175 65.73463297
|
|
2 -0.00000000 -0.00000000 -60.21029980 -26.17855409 -29.87302774
|
|
3 0.00000000 0.00000000 5.74482963 -33.43368998 -40.00686163
|
|
4 0.00000000 0.00000000 0.93293546 -17.56404646 -18.05633637
|
|
5 -0.17864839 -1.57345006 0.00000000 0.00000000 0.00000000
|
|
6 1.57345006 -0.17864839 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 19.52872878 0.09258983 2.26508344
|
|
8 -0.35551679 -3.13122276 0.00000000 0.00000000 0.00000000
|
|
9 3.13122276 -0.35551679 0.00000000 0.00000000 0.00000000
|
|
10 -0.00000000 -0.00000000 -92.26606299 0.26180485 -1.45848347
|
|
11 -0.10256281 -0.90332448 0.00000000 0.00000000 0.00000000
|
|
12 0.90332448 -0.10256281 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -3.24734027 -0.79137687 -0.70999323
|
|
14 0.00000000 0.00000000 -0.42301377 3.60277281 3.33888673
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.30292387 -2.66800937 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.42301377 3.60277281 3.33888673
|
|
18 2.66800937 -0.30292387 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -1.13690182 2.51828151 5.18111791
|
|
20 0.00000000 0.00000000 -7.64051097 2.77297276 2.96011447
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.23273802 -2.04984574 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -7.64051097 2.77297276 2.96011447
|
|
24 2.04984574 -0.23273802 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -19.36759410 1.31086234 2.63260285
|
|
26 -0.00185863 -0.01636996 0.00000000 0.00000000 0.00000000
|
|
27 0.00732087 -0.00083121 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173
|
|
29 -0.00083121 -0.00732087 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.21535053 -1.89670501 0.00000000 0.00000000 0.00000000
|
|
32 0.01636996 -0.00185863 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173
|
|
34 1.89670501 -0.21535053 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 27.03149542 -1.61073588 0.92328853
|
|
36 0.00000000 0.00000000 9.24508487 60.67896202 -65.73463271
|
|
37 0.00000000 0.00000000 60.21029979 -26.17855422 29.87302764
|
|
38 0.00000000 0.00000000 -5.74482964 -33.43369015 40.00686149
|
|
39 0.00000000 0.00000000 -0.93293547 -17.56404653 18.05633630
|
|
40 0.17864839 1.57345006 0.00000000 0.00000000 0.00000000
|
|
41 -1.57345006 0.17864839 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 19.52872878 -0.09258984 2.26508344
|
|
43 0.35551679 3.13122275 0.00000000 0.00000000 0.00000000
|
|
44 -3.13122275 0.35551679 0.00000000 0.00000000 0.00000000
|
|
45 -0.00000000 -0.00000000 -92.26606300 -0.26180483 -1.45848347
|
|
46 0.10256281 0.90332448 0.00000000 0.00000000 0.00000000
|
|
47 -0.90332448 0.10256281 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.24734027 0.79137687 -0.70999322
|
|
49 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.30292387 -2.66800937 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672
|
|
53 2.66800937 -0.30292387 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 1.13690183 2.51828153 -5.18111790
|
|
55 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.23273802 -2.04984574 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446
|
|
59 2.04984574 -0.23273802 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 19.36759410 1.31086235 -2.63260284
|
|
61 0.00185863 0.01636997 0.00000000 0.00000000 0.00000000
|
|
62 -0.00732087 0.00083121 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
|
|
64 0.00083121 0.00732087 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.21535053 1.89670501 0.00000000 0.00000000 0.00000000
|
|
67 -0.01636997 0.00185863 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
|
|
69 -1.89670501 0.21535053 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 27.03149543 1.61073587 0.92328853
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.64237639
|
|
2 0.15781108
|
|
3 0.20171343
|
|
4 0.47049737
|
|
5 0.47049737
|
|
6 0.53851059
|
|
7 0.77045509
|
|
8 0.78401036
|
|
9 0.78401036
|
|
10 1.01983241
|
|
11 1.06247302
|
|
12 1.43114422
|
|
13 1.70661195
|
|
14 1.70661195
|
|
15 1.97259184
|
|
16 1.97259184
|
|
17 2.11416687
|
|
18 2.22015929
|
|
19 2.22015929
|
|
20 2.57986569
|
|
21 2.57986569
|
|
22 2.61572852
|
|
23 2.61572852
|
|
24 2.71380554
|
|
25 2.87848241
|
|
26 3.27531984
|
|
27 3.50458873
|
|
28 3.50458873
|
|
29 3.51532423
|
|
30 4.20259988
|
|
31 4.20259988
|
|
32 4.71341256
|
|
33 5.23862392
|
|
34 5.23862392
|
|
35 5.31372719
|
|
36 5.72278295
|
|
37 5.72278295
|
|
38 6.62912258
|
|
39 6.62912258
|
|
40 6.96809252
|
|
41 6.96809252
|
|
42 7.22227157
|
|
43 7.22227157
|
|
44 7.31919511
|
|
45 7.33169045
|
|
46 7.33169045
|
|
47 7.33419065
|
|
48 7.64989838
|
|
49 7.64989838
|
|
50 7.92776129
|
|
51 7.92776129
|
|
52 8.85184973
|
|
53 8.85184973
|
|
54 8.88697207
|
|
55 9.48338243
|
|
56 9.64920432
|
|
57 10.00332645
|
|
58 10.00332645
|
|
59 10.05552040
|
|
60 10.05552040
|
|
61 10.31673381
|
|
62 10.31673381
|
|
63 10.67965049
|
|
64 13.50780148
|
|
65 13.67271092
|
|
66 14.28241415
|
|
67 14.28241415
|
|
68 17.55421346
|
|
69 27.10016937
|
|
70 30.59684974
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.64237639
|
|
2 0.15781108
|
|
3 0.20171343
|
|
4 0.47049737
|
|
5 0.47049737
|
|
6 0.53851059
|
|
7 0.77045509
|
|
8 0.78401036
|
|
9 0.78401036
|
|
10 1.01983241
|
|
11 1.06247302
|
|
12 1.43114422
|
|
13 1.70661195
|
|
14 1.70661195
|
|
15 1.97259184
|
|
16 1.97259184
|
|
17 2.11416687
|
|
18 2.22015929
|
|
19 2.22015929
|
|
20 2.57986569
|
|
21 2.57986569
|
|
22 2.61572852
|
|
23 2.61572852
|
|
24 2.71380554
|
|
25 2.87848241
|
|
26 3.27531984
|
|
27 3.50458873
|
|
28 3.50458873
|
|
29 3.51532423
|
|
30 4.20259988
|
|
31 4.20259988
|
|
32 4.71341256
|
|
33 5.23862392
|
|
34 5.23862392
|
|
35 5.31372719
|
|
36 5.72278295
|
|
37 5.72278295
|
|
38 6.62912258
|
|
39 6.62912258
|
|
40 6.96809252
|
|
41 6.96809252
|
|
42 7.22227157
|
|
43 7.22227157
|
|
44 7.31919511
|
|
45 7.33169045
|
|
46 7.33169045
|
|
47 7.33419065
|
|
48 7.64989838
|
|
49 7.64989838
|
|
50 7.92776129
|
|
51 7.92776129
|
|
52 8.85184973
|
|
53 8.85184973
|
|
54 8.88697207
|
|
55 9.48338243
|
|
56 9.64920432
|
|
57 10.00332645
|
|
58 10.00332645
|
|
59 10.05552040
|
|
60 10.05552040
|
|
61 10.31673381
|
|
62 10.31673381
|
|
63 10.67965049
|
|
64 13.50780148
|
|
65 13.67271092
|
|
66 14.28241415
|
|
67 14.28241415
|
|
68 17.55421346
|
|
69 27.10016937
|
|
70 30.59684974
|
|
|
|
Total CPU time for UHF = 2.400 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.911 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.450456 | 12.257542 |
|
|
| 2 | 0.522247 | 14.211053 |
|
|
| 3 | 0.543562 | 14.791088 |
|
|
| 4 | 0.609284 | 16.579463 |
|
|
| 5 | 0.652861 | 17.765246 |
|
|
| 6 | 0.652861 | 17.765246 |
|
|
| 7 | 0.768281 | 20.905995 |
|
|
| 8 | 0.773998 | 21.061545 |
|
|
| 9 | 0.773998 | 21.061545 |
|
|
| 10 | 0.890879 | 24.242040 |
|
|
| 11 | 1.027109 | 27.949067 |
|
|
| 12 | 1.045111 | 28.438910 |
|
|
| 13 | 1.045111 | 28.438910 |
|
|
| 14 | 1.075394 | 29.262958 |
|
|
| 15 | 1.075394 | 29.262958 |
|
|
| 16 | 1.075509 | 29.266093 |
|
|
| 17 | 1.209240 | 32.905096 |
|
|
| 18 | 1.324509 | 36.041732 |
|
|
| 19 | 1.370764 | 37.300379 |
|
|
| 20 | 1.381329 | 37.587865 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.000001 0.000000 0.000000
|
|
3 0.000000 -0.000000 1.054003 1.110921 0.402570
|
|
4 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
8 1.099986 0.223634 0.000000 1.259982 0.650149
|
|
9 -0.223634 1.099986 0.000000 1.259982 0.650149
|
|
10 -0.000000 -0.000000 0.719717 0.517993 0.307646
|
|
11 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
14 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
18 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
19 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 -0.000000 0.000000 0.055723 0.003105 0.002859
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 12.257542 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.642170
|
|
1A -> 6A = -0.288912
|
|
1B -> 2B = -0.642170
|
|
1B -> 6B = 0.288912
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 14.211053 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.694524
|
|
1A -> 10A = 0.107730
|
|
1B -> 3B = 0.694524
|
|
1B -> 10B = -0.107730
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 14.791088 eV f = 0.4026 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.701735
|
|
1B -> 2B = -0.701735
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 16.579463 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.706645
|
|
1B -> 3B = -0.706645
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 17.765246 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.700288
|
|
1B -> 4B = 0.701861
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 17.765246 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.700288
|
|
1B -> 5B = 0.701861
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 20.905995 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.295898
|
|
1A -> 6A = 0.630342
|
|
1A -> 12A = 0.121002
|
|
1B -> 2B = -0.295898
|
|
1B -> 6B = -0.630342
|
|
1B -> 12B = 0.121002
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 21.061545 eV f = 0.6501 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.704021
|
|
1B -> 4B = -0.701454
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 21.061545 eV f = 0.6501 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.704021
|
|
1B -> 5B = 0.701454
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 24.242040 eV f = 0.3076 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.701143
|
|
1B -> 6B = 0.701143
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 27.949067 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.699722
|
|
1B -> 7B = 0.699722
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 28.438910 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.700553
|
|
1B -> 8B = 0.695015
|
|
1B -> 9B = -0.121934
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 28.438910 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.700553
|
|
1B -> 8B = -0.121934
|
|
1B -> 9B = -0.695015
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 29.262958 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.689539
|
|
1A -> 9A = 0.154004
|
|
1B -> 8B = -0.680292
|
|
1B -> 9B = 0.190748
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 29.262958 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.154004
|
|
1A -> 9A = -0.689539
|
|
1B -> 8B = -0.190748
|
|
1B -> 9B = -0.680292
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 29.266093 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.701592
|
|
1B -> 7B = 0.701592
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.905096 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.106027
|
|
1A -> 10A = 0.695768
|
|
1B -> 3B = -0.106027
|
|
1B -> 10B = -0.695768
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 36.041732 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.701686
|
|
1B -> 10B = 0.701686
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 37.300379 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.705009
|
|
1B -> 11B = -0.705009
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 37.587865 eV f = 0.0029 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.706671
|
|
1B -> 11B = 0.706671
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.013373
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.448 seconds
|
|
|