2699 lines
197 KiB
Plaintext
2699 lines
197 KiB
Plaintext
|
210 significant shell pairs computed in 0.000100 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.731827 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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|
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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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|
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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 = 1.255 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 |
|
|||
|
|
| 27 | -1.1162037767 | -0.7134130062 | 0.000000 |
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|||
|
|
| 28 | -1.1162037767 | -0.7134130062 | 0.000000 |
|
|||
|
|
| 29 | -1.1162037767 | -0.7134130062 | 0.000000 |
|
|||
|
|
| 30 | -1.1162037767 | -0.7134130062 | 0.000000 |
|
|||
|
|
----------------------------------------------------------
|
|||
|
|
|
|||
|
|
-------------------------------------------------
|
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|
|
Summary
|
|||
|
|
-------------------------------------------------
|
|||
|
|
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
|
|||
|
|
Kinetic energy: 1.2964375375 au
|
|||
|
|
Kinetic a energy: 0.6482187687 au
|
|||
|
|
Kinetic b energy: 0.6482187687 au
|
|||
|
|
Potential energy: -4.0080163381 au
|
|||
|
|
Potential a energy: -2.0040081691 au
|
|||
|
|
Potential b energy: -2.0040081691 au
|
|||
|
|
-------------------------------------------------
|
|||
|
|
Two-electron energy: 0.7134130062 au
|
|||
|
|
Two-electron aa energy: -0.0000000000 au
|
|||
|
|
Two-electron ab energy: 0.7134130062 au
|
|||
|
|
Two-electron bb energy: -0.0000000000 au
|
|||
|
|
Hartree energy: 1.4268260124 au
|
|||
|
|
Hartree aa energy: 0.3567065031 au
|
|||
|
|
Hartree ab energy: 0.7134130062 au
|
|||
|
|
Hartree bb energy: 0.3567065031 au
|
|||
|
|
Exchange energy: -0.7134130062 au
|
|||
|
|
Exchange a energy: -0.3567065031 au
|
|||
|
|
Exchange b energy: -0.3567065031 au
|
|||
|
|
-------------------------------------------------
|
|||
|
|
Electronic energy: -1.9981657945 au
|
|||
|
|
Nuclear repulsion: 0.8819620178 au
|
|||
|
|
UHF energy: -1.1162037767 au
|
|||
|
|
-------------------------------------------------
|
|||
|
|
UHF HOMO a energy: -17.479952 eV
|
|||
|
|
UHF LUMO a energy: 4.294258 eV
|
|||
|
|
UHF HOMOa-LUMOa gap: 21.774210 eV
|
|||
|
|
-------------------------------------------------
|
|||
|
|
UHF HOMO b energy: -17.479952 eV
|
|||
|
|
UHF LUMO b energy: 4.294258 eV
|
|||
|
|
UHF HOMOb-LUMOb gap : 21.774210 eV
|
|||
|
|
-------------------------------------------------
|
|||
|
|
S (exact) : 1.000000
|
|||
|
|
S : 1.000000
|
|||
|
|
<S**2> (exact) : 0.000000
|
|||
|
|
<S**2> : 0.000000
|
|||
|
|
-------------------------------------------------
|
|||
|
|
Dipole moment (Debye)
|
|||
|
|
X Y Z Tot.
|
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|
|
-0.000000 -0.000000 0.000000 0.000000
|
|||
|
|
-------------------------------------------------
|
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|
|
|
|||
|
|
-----------------------------------------
|
|||
|
|
UHF spin-up orbital coefficients
|
|||
|
|
-----------------------------------------
|
|||
|
|
1 2 3 4 5
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|
|
1 -0.93864703 0.31391987 0.03190081 0.00000000 0.00000000
|
|||
|
|
2 0.05016590 0.55423650 -0.08811073 0.00000000 0.00000000
|
|||
|
|
3 0.21650596 -1.53031034 1.44475713 0.00000000 0.00000000
|
|||
|
|
4 0.20214298 3.60065692 -1.10135231 0.00000000 0.00000000
|
|||
|
|
5 0.00000000 0.00000000 0.00000000 -0.46044218 -0.05089615
|
|||
|
|
6 0.00000000 0.00000000 0.00000000 -0.05089615 0.46044218
|
|||
|
|
7 -0.00751952 -0.03844069 -0.06057939 0.00000000 0.00000000
|
|||
|
|
8 0.00000000 0.00000000 0.00000000 1.64660508 0.18201168
|
|||
|
|
9 0.00000000 0.00000000 0.00000000 0.18201168 -1.64660508
|
|||
|
|
10 -0.00878614 0.27918362 0.25133604 0.00000000 0.00000000
|
|||
|
|
11 0.00000000 0.00000000 0.00000000 -0.80918120 -0.08944490
|
|||
|
|
12 0.00000000 0.00000000 0.00000000 -0.08944490 0.80918120
|
|||
|
|
13 -0.01334337 -0.07375362 -0.13482995 0.00000000 0.00000000
|
|||
|
|
14 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000
|
|||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
16 0.00000000 0.00000000 0.00000000 0.00161283 0.00017828
|
|||
|
|
17 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000
|
|||
|
|
18 0.00000000 0.00000000 0.00000000 0.00017828 -0.00161283
|
|||
|
|
19 -0.00325517 0.00821567 -0.03487249 0.00000000 0.00000000
|
|||
|
|
20 -0.00101701 0.14247860 -0.18506140 0.00000000 0.00000000
|
|||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
22 0.00000000 0.00000000 0.00000000 -0.00792411 -0.00087591
|
|||
|
|
23 -0.00101701 0.14247860 -0.18506140 0.00000000 0.00000000
|
|||
|
|
24 0.00000000 0.00000000 0.00000000 -0.00087591 0.00792411
|
|||
|
|
25 0.00029719 0.21562736 -0.25543046 0.00000000 0.00000000
|
|||
|
|
26 0.00000000 0.00000000 0.00000000 -0.67643911 -0.07477192
|
|||
|
|
27 0.00000000 0.00000000 0.00000000 -0.03343902 0.30251277
|
|||
|
|
28 -0.00025630 -0.01294945 -0.04297556 0.00000000 0.00000000
|
|||
|
|
29 0.00000000 0.00000000 0.00000000 -0.30251277 -0.03343902
|
|||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
31 0.00000000 0.00000000 0.00000000 -0.30207067 -0.03339015
|
|||
|
|
32 0.00000000 0.00000000 0.00000000 -0.07477192 0.67643911
|
|||
|
|
33 -0.00025630 -0.01294945 -0.04297556 0.00000000 0.00000000
|
|||
|
|
34 0.00000000 0.00000000 0.00000000 -0.03339015 0.30207067
|
|||
|
|
35 -0.00062293 -0.03873746 -0.14525534 0.00000000 0.00000000
|
|||
|
|
36 -0.93864670 -0.31392008 0.03190083 0.00000000 0.00000000
|
|||
|
|
37 0.05016597 -0.55423649 -0.08811047 0.00000000 0.00000000
|
|||
|
|
38 0.21650620 1.53031086 1.44475626 0.00000000 0.00000000
|
|||
|
|
39 0.20214310 -3.60065726 -1.10135066 0.00000000 0.00000000
|
|||
|
|
40 0.00000000 0.00000000 0.00000000 -0.46044214 -0.05089614
|
|||
|
|
41 0.00000000 0.00000000 0.00000000 -0.05089614 0.46044214
|
|||
|
|
42 0.00751953 -0.03844066 0.06057941 0.00000000 0.00000000
|
|||
|
|
43 0.00000000 0.00000000 0.00000000 1.64660498 0.18201167
|
|||
|
|
44 0.00000000 0.00000000 0.00000000 0.18201167 -1.64660498
|
|||
|
|
45 0.00878615 0.27918352 -0.25133618 0.00000000 0.00000000
|
|||
|
|
46 0.00000000 0.00000000 0.00000000 -0.80918095 -0.08944487
|
|||
|
|
47 0.00000000 0.00000000 0.00000000 -0.08944487 0.80918095
|
|||
|
|
48 0.01334337 -0.07375351 0.13482998 0.00000000 0.00000000
|
|||
|
|
49 -0.00097986 -0.00673388 -0.01508533 0.00000000 0.00000000
|
|||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
51 0.00000000 0.00000000 0.00000000 -0.00161283 -0.00017828
|
|||
|
|
52 -0.00097986 -0.00673388 -0.01508533 0.00000000 0.00000000
|
|||
|
|
53 0.00000000 0.00000000 0.00000000 -0.00017828 0.00161283
|
|||
|
|
54 -0.00325518 -0.00821568 -0.03487249 0.00000000 0.00000000
|
|||
|
|
55 -0.00101701 -0.14247866 -0.18506132 0.00000000 0.00000000
|
|||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
57 0.00000000 0.00000000 0.00000000 0.00792408 0.00087591
|
|||
|
|
58 -0.00101701 -0.14247866 -0.18506132 0.00000000 0.00000000
|
|||
|
|
59 0.00000000 0.00000000 0.00000000 0.00087591 -0.00792408
|
|||
|
|
60 0.00029719 -0.21562745 -0.25543035 0.00000000 0.00000000
|
|||
|
|
61 0.00000000 0.00000000 0.00000000 -0.67643906 -0.07477191
|
|||
|
|
62 0.00000000 0.00000000 0.00000000 -0.03343902 0.30251274
|
|||
|
|
63 0.00025630 -0.01294943 0.04297557 0.00000000 0.00000000
|
|||
|
|
64 0.00000000 0.00000000 0.00000000 -0.30251274 -0.03343902
|
|||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
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
|
|||
|
|
69 0.00000000 0.00000000 0.00000000 -0.03339015 0.30207064
|
|||
|
|
70 0.00062293 -0.03873740 0.14525536 0.00000000 0.00000000
|
|||
|
|
6 7 8 9 10
|
|||
|
|
1 0.02647448 -0.24327056 0.00000000 0.00000000 1.74410831
|
|||
|
|
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11 12 13 14 15
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29 0.00000000 0.00000000 0.90560771 -0.02453610 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00019161
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32 0.00000000 0.00000000 -0.05486438 -2.02500040 0.00000000
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34 0.00000000 0.00000000 -0.02466467 -0.91035332 0.00000000
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37 12.14389651 -6.49016488 0.00000000 0.00000000 0.00000000
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38 48.34189872 0.08968554 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00064147 0.02367600 0.00000000
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60 3.26137083 -2.19333502 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 2.02500026 -0.05486438 0.00000000
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63 0.42627983 -0.06991510 0.00000000 0.00000000 0.01711257
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64 0.00000000 0.00000000 0.90560765 -0.02453610 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019161
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68 0.42627983 -0.06991510 0.00000000 0.00000000 -0.01711257
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69 0.00000000 0.00000000 -0.02466467 -0.91035324 0.00000000
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70 0.55584497 -0.16784531 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 -0.00098924 0.00000000 0.00000000 0.00000000
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2 0.00000000 1.18289890 0.00000000 0.00000000 0.00000000
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3 0.00000000 1.62708541 0.00000000 0.00000000 0.00000000
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4 0.00000000 -0.42521290 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 -0.04175530 0.90531831 0.00000000
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7 0.00000000 -0.75034291 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 1.56289782 0.07208433 0.00000000
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9 0.00000000 0.00000000 0.07208433 -1.56289782 0.00000000
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23 -0.00503738 -0.15336814 0.00000000 0.00000000 1.24889982
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24 0.00000000 0.00000000 -0.08973571 1.94560649 0.00000000
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25 0.00000000 -1.96723491 0.00000000 0.00000000 0.00000000
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28 -0.00016594 -0.50117733 0.00000000 0.00000000 -0.15987864
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29 0.00000000 0.00000000 -0.53527628 -0.02468814 0.00000000
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30 -0.01975989 0.00000000 0.00000000 0.00000000 0.00001991
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31 0.00000000 0.00000000 -0.85889850 -0.03961431 0.00000000
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32 0.00000000 0.00000000 -0.05520435 1.19691415 0.00000000
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33 0.00016594 -0.50117733 0.00000000 0.00000000 0.15987864
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34 0.00000000 0.00000000 -0.03961431 0.85889850 0.00000000
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35 0.00000000 -1.54255845 0.00000000 0.00000000 0.00000000
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36 0.00000000 -0.00098933 0.00000000 0.00000000 0.00000000
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37 0.00000000 1.18289971 0.00000000 0.00000000 0.00000000
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38 0.00000000 1.62708710 0.00000000 0.00000000 0.00000000
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39 0.00000000 -0.42521290 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.90531844 0.04175531 0.00000000
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41 0.00000000 0.00000000 0.04175531 -0.90531844 0.00000000
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42 0.00000000 0.75034294 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -1.56289825 -0.07208435 0.00000000
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44 0.00000000 0.00000000 -0.07208435 1.56289825 0.00000000
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45 0.00000000 -2.96822585 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 2.70706518 0.12485588 0.00000000
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47 0.00000000 0.00000000 0.12485588 -2.70706518 0.00000000
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49 -0.00077898 -0.05692849 0.00000000 0.00000000 -0.06349172
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51 0.00000000 0.00000000 -0.13401193 -0.00618093 0.00000000
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53 0.00000000 0.00000000 -0.00618093 0.13401193 0.00000000
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54 0.00000000 -0.11420900 0.00000000 0.00000000 0.00000000
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55 0.00503738 -0.15336815 0.00000000 0.00000000 1.24889984
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56 0.59984233 0.00000000 0.00000000 0.00000000 -0.00015554
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59 0.00000000 0.00000000 -0.08973571 1.94560643 0.00000000
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60 0.00000000 -1.96723468 0.00000000 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.53527636 0.02468814 0.00000000
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65 0.01975990 0.00000000 0.00000000 0.00000000 0.00001991
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66 0.00000000 0.00000000 0.85889858 0.03961432 0.00000000
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68 -0.00016594 0.50117737 0.00000000 0.00000000 0.15987864
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69 0.00000000 0.00000000 0.03961432 -0.85889858 0.00000000
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70 0.00000000 1.54255850 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.00000000 0.00000000 0.35943551 1.00032569
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2 0.00000000 0.00000000 0.00000000 -28.71467969 0.69477592
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3 0.00000000 0.00000000 0.00000000 -35.71366174 -3.56165029
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7 0.00000000 0.00000000 0.00000000 0.90067449 0.42124717
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9 0.00000000 -0.16783447 -0.76299609 0.00000000 0.00000000
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11 0.00000000 -0.18244701 0.04013244 0.00000000 0.00000000
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43 0.23566787 3.14251631 0.00000000 0.00000000 0.00000000
|
|||
|
|
44 -3.14251631 0.23566787 0.00000000 0.00000000 0.00000000
|
|||
|
|
45 -0.00000000 -0.00000000 -92.26606299 -0.26180486 -1.45848347
|
|||
|
|
46 0.06798767 0.90658255 0.00000000 0.00000000 0.00000000
|
|||
|
|
47 -0.90658255 0.06798767 0.00000000 0.00000000 0.00000000
|
|||
|
|
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
|
|||
|
|
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16 17 18 19 20
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21 22 23 24 25
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35 0.00000000 0.00000000 0.00000000 -1.47765343 -0.70854271
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38 0.00000000 0.00000000 0.00000000 -35.71366174 3.56165029
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44 0.00000000 -0.12323561 -0.77145604 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 17.91220922 -1.65888900
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46 0.00000000 -0.18446995 0.02946800 0.00000000 0.00000000
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47 0.00000000 0.02946800 0.18446995 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 13.81948826 -0.87557368
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49 0.00000056 0.00000000 0.00000000 0.20317764 -0.05337830
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50 0.07331391 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 -1.47765354 0.70854276
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26 27 28 29 30
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1 0.41797422 0.00000000 0.00000000 -0.91398577 0.00000000
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23 1.81446046 0.00000000 0.00000000 0.38919490 0.00000000
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28 0.43776735 0.00000000 0.00000000 2.04978977 0.00000000
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29 0.00000000 0.89165107 -1.96020393 0.00000000 -1.71092780
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 -4.38314923 -1.99379240 0.00000000 0.29679083
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33 0.43776735 0.00000000 0.00000000 2.04978977 0.00000000
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34 0.00000000 -1.26086027 -0.57353594 0.00000000 0.13041791
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35 0.50485950 0.00000000 0.00000000 3.68920732 0.00000000
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36 -0.41797416 0.00000000 0.00000000 -0.91398576 0.00000000
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37 1.76819828 0.00000000 0.00000000 6.26870644 0.00000000
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38 12.44567948 0.00000000 0.00000000 0.97085428 0.00000000
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39 -1.74326224 0.00000000 0.00000000 0.13081517 0.00000000
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42 0.17435356 0.00000000 0.00000000 -3.25994483 0.00000000
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47 0.00000000 -1.14403531 -0.52039499 0.00000000 0.05695215
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58 -1.81446025 0.00000000 0.00000000 0.38919502 0.00000000
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|
|
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 = 2.578 seconds
|
|||
|
|
|
|||
|
|
|
|||
|
|
AO to MO transformation... Please be patient
|
|||
|
|
|
|||
|
|
Total CPU time for AO to MO transformation = 16.183 seconds
|
|||
|
|
|
|||
|
|
|
|||
|
|
************************************************
|
|||
|
|
| One-shot G0W0 calculation |
|
|||
|
|
| *** Unrestricted version *** |
|
|||
|
|
************************************************
|
|||
|
|
|
|||
|
|
Tamm-Dancoff approximation activated!
|
|||
|
|
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
RPA@UHF calculation: spin-conserved manifold
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| 1 | 0.800187 | 21.774210 |
|
|||
|
|
| 2 | 0.829008 | 22.558461 |
|
|||
|
|
| 3 | 0.844090 | 22.968854 |
|
|||
|
|
| 4 | 0.895394 | 24.364921 |
|
|||
|
|
| 5 | 1.112874 | 30.282838 |
|
|||
|
|
| 6 | 1.112874 | 30.282838 |
|
|||
|
|
| 7 | 1.180887 | 32.133572 |
|
|||
|
|
| 8 | 1.206300 | 32.825098 |
|
|||
|
|
| 9 | 1.206300 | 32.825098 |
|
|||
|
|
| 10 | 1.300224 | 35.380907 |
|
|||
|
|
| 11 | 1.412831 | 38.445103 |
|
|||
|
|
| 12 | 1.426387 | 38.813961 |
|
|||
|
|
| 13 | 1.426387 | 38.813961 |
|
|||
|
|
| 14 | 1.452155 | 39.515140 |
|
|||
|
|
| 15 | 1.452155 | 39.515140 |
|
|||
|
|
| 16 | 1.455068 | 39.594405 |
|
|||
|
|
| 17 | 1.662209 | 45.231005 |
|
|||
|
|
| 18 | 1.704849 | 46.391316 |
|
|||
|
|
| 19 | 1.713880 | 46.637054 |
|
|||
|
|
| 20 | 1.773671 | 48.264050 |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
*** Quasiparticle energies obtained by linearization ***
|
|||
|
|
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
Unrestricted one-shot G0W0 calculation (eV)
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
| | e_HF | Sig_c | Z | e_QP |
|
|||
|
|
| #| up dw | up dw | up dw | up dw |
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
| 1| -17.479952 -17.479952| -0.286723 -0.286723| 0.954582 0.954582| -17.753652 -17.753652|
|
|||
|
|
| 2| 4.294258 4.294258| -0.194477 -0.194477| 0.994502 0.994502| 4.100850 4.100850|
|
|||
|
|
| 3| 5.488902 5.488902| -0.193145 -0.193145| 0.994712 0.994712| 5.296778 5.296778|
|
|||
|
|
| 4| 12.802886 12.802886| -0.517505 -0.517505| 0.987866 0.987866| 12.291660 12.291660|
|
|||
|
|
| 5| 12.802886 12.802886| -0.517505 -0.517505| 0.987866 0.987866| 12.291660 12.291660|
|
|||
|
|
| 6| 14.653620 14.653620| -0.648838 -0.648838| 0.982098 0.982098| 14.016397 14.016397|
|
|||
|
|
| 7| 20.965151 20.965151| -0.654597 -0.654597| 0.967370 0.967370| 20.331913 20.331913|
|
|||
|
|
| 8| 21.334009 21.334009| -0.518490 -0.518490| 0.982627 0.982627| 20.824526 20.824526|
|
|||
|
|
| 9| 21.334009 21.334009| -0.518490 -0.518490| 0.982627 0.982627| 20.824526 20.824526|
|
|||
|
|
| 10| 27.751053 27.751053| -1.091525 -1.091525| 0.875625 0.875625| 26.795287 26.795287|
|
|||
|
|
| 11| 28.911364 28.911364| -0.292386 -0.292386| 0.938830 0.938830| 28.636863 28.636863|
|
|||
|
|
| 12| 38.943418 38.943418| -9.216111 -9.216111| 0.027201 0.027201| 38.692735 38.692735|
|
|||
|
|
| 13| 46.439276 46.439276| -1.112364 -1.112364| 0.933197 0.933197| 45.401222 45.401222|
|
|||
|
|
| 14| 46.439276 46.439276| -1.112364 -1.112364| 0.933197 0.933197| 45.401222 45.401222|
|
|||
|
|
| 15| 53.676958 53.676958| -0.578543 -0.578543| 0.894100 0.894100| 53.159683 53.159683|
|
|||
|
|
| 16| 53.676958 53.676958| -0.578543 -0.578543| 0.894100 0.894100| 53.159683 53.159683|
|
|||
|
|
| 17| 57.529411 57.529411| -1.045339 -1.045339| 0.849261 0.849261| 56.641645 56.641645|
|
|||
|
|
| 18| 60.413611 60.413611| -1.625237 -1.625237| 0.433517 0.433517| 59.709044 59.709044|
|
|||
|
|
| 19| 60.413611 60.413611| -1.625237 -1.625237| 0.433517 0.433517| 59.709044 59.709044|
|
|||
|
|
| 20| 70.201721 70.201721| -1.024066 -1.024066| 0.929540 0.929540| 69.249811 69.249811|
|
|||
|
|
| 21| 70.201721 70.201721| -1.024066 -1.024066| 0.929540 0.929540| 69.249811 69.249811|
|
|||
|
|
| 22| 71.177598 71.177598| -0.776612 -0.776612| 0.538469 0.538469| 70.759417 70.759417|
|
|||
|
|
| 23| 71.177598 71.177598| -0.776612 -0.776612| 0.538469 0.538469| 70.759417 70.759417|
|
|||
|
|
| 24| 73.846410 73.846410| -1.350523 -1.350523| 0.878694 0.878694| 72.659714 72.659714|
|
|||
|
|
| 25| 78.327496 78.327496| -7.505934 -7.505934| 0.114938 0.114938| 77.464779 77.464779|
|
|||
|
|
| 26| 89.125992 89.125992| 4.370309 4.370309| 0.087909 0.087909| 89.510184 89.510184|
|
|||
|
|
| 27| 95.364717 95.364717| -1.108506 -1.108506| 0.567011 0.567011| 94.736182 94.736182|
|
|||
|
|
| 28| 95.364717 95.364717| -1.108506 -1.108506| 0.567011 0.567011| 94.736182 94.736182|
|
|||
|
|
| 29| 95.656845 95.656845| -3.233101 -3.233101| 0.366534 0.366534| 94.471804 94.471804|
|
|||
|
|
| 30| 114.358568 114.358568| -0.921529 -0.921529| 0.749631 0.749631| 113.667760 113.667760|
|
|||
|
|
| 31| 114.358568 114.358568| -0.921529 -0.921529| 0.749631 0.749631| 113.667760 113.667760|
|
|||
|
|
| 32| 128.258489 128.258489| 0.335315 0.335315| 0.601982 0.601982| 128.460342 128.460342|
|
|||
|
|
| 33| 142.550218 142.550218| -2.067982 -2.067982| 0.452321 0.452321| 141.614826 141.614826|
|
|||
|
|
| 34| 142.550218 142.550218| -2.067982 -2.067982| 0.452321 0.452321| 141.614826 141.614826|
|
|||
|
|
| 35| 144.593882 144.593882| -0.962973 -0.962973| 0.773630 0.773630| 143.848897 143.848897|
|
|||
|
|
| 36| 155.724856 155.724856| -0.448723 -0.448723| 0.916026 0.916026| 155.313813 155.313813|
|
|||
|
|
| 37| 155.724856 155.724856| -0.448723 -0.448723| 0.916026 0.916026| 155.313813 155.313813|
|
|||
|
|
| 38| 180.387613 180.387613| -6.109208 -6.109208| 0.146812 0.146812| 179.490710 179.490710|
|
|||
|
|
| 39| 180.387613 180.387613| -6.109208 -6.109208| 0.146812 0.146812| 179.490710 179.490710|
|
|||
|
|
| 40| 189.611455 189.611455| -3.810749 -3.810749| 0.117603 0.117603| 189.163302 189.163302|
|
|||
|
|
| 41| 189.611455 189.611455| -3.810749 -3.810749| 0.117603 0.117603| 189.163302 189.163302|
|
|||
|
|
| 42| 196.528020 196.528020| -0.640209 -0.640209| 0.613203 0.613203| 196.135441 196.135441|
|
|||
|
|
| 43| 196.528020 196.528020| -0.640209 -0.640209| 0.613203 0.613203| 196.135441 196.135441|
|
|||
|
|
| 44| 199.165443 199.165443| 6.182938 6.182938| 0.038291 0.038291| 199.402191 199.402191|
|
|||
|
|
| 45| 199.505459 199.505459| -1.570976 -1.570976| 0.906055 0.906055| 198.082068 198.082068|
|
|||
|
|
| 46| 199.505459 199.505459| -1.570976 -1.570976| 0.906055 0.906055| 198.082068 198.082068|
|
|||
|
|
| 47| 199.573493 199.573493| -0.410332 -0.410332| 0.870561 0.870561| 199.216274 199.216274|
|
|||
|
|
| 48| 208.164338 208.164338| -0.288045 -0.288045| 0.760405 0.760405| 207.945307 207.945307|
|
|||
|
|
| 49| 208.164338 208.164338| -0.288045 -0.288045| 0.760405 0.760405| 207.945307 207.945307|
|
|||
|
|
| 50| 215.725373 215.725373| -3.631684 -3.631684| 0.714522 0.714522| 213.130454 213.130454|
|
|||
|
|
| 51| 215.725373 215.725373| -3.631684 -3.631684| 0.714522 0.714522| 213.130454 213.130454|
|
|||
|
|
| 52| 240.871100 240.871100| -1.906282 -1.906282| 0.797620 0.797620| 239.350611 239.350611|
|
|||
|
|
| 53| 240.871100 240.871100| -1.906282 -1.906282| 0.797620 0.797620| 239.350611 239.350611|
|
|||
|
|
| 54| 241.826828 241.826828| -2.022355 -2.022355| 0.666074 0.666074| 240.479790 240.479790|
|
|||
|
|
| 55| 258.055980 258.055980| -4.146122 -4.146122| 0.196911 0.196911| 257.239561 257.239561|
|
|||
|
|
| 56| 262.568224 262.568224| -0.313473 -0.313473| 0.660884 0.660884| 262.361055 262.361055|
|
|||
|
|
| 57| 272.204377 272.204377| -1.388633 -1.388633| 0.541539 0.541539| 271.452378 271.452378|
|
|||
|
|
| 58| 272.204377 272.204377| -1.388633 -1.388633| 0.541539 0.541539| 271.452378 271.452378|
|
|||
|
|
| 59| 273.624647 273.624647| -0.573903 -0.573903| 0.716083 0.716083| 273.213685 273.213685|
|
|||
|
|
| 60| 273.624647 273.624647| -0.573903 -0.573903| 0.716083 0.716083| 273.213685 273.213685|
|
|||
|
|
| 61| 280.732626 280.732626| 1.874532 1.874532| 0.470337 0.470337| 281.614289 281.614289|
|
|||
|
|
| 62| 280.732626 280.732626| 1.874532 1.874532| 0.470337 0.470337| 281.614289 281.614289|
|
|||
|
|
| 63| 290.608092 290.608092| -4.472424 -4.472424| 0.340214 0.340214| 289.086510 289.086510|
|
|||
|
|
| 64| 367.566000 367.566000| -3.557232 -3.557232| 0.588832 0.588832| 365.471387 365.471387|
|
|||
|
|
| 65| 372.053415 372.053415| -0.109283 -0.109283| 0.850824 0.850824| 371.960434 371.960434|
|
|||
|
|
| 66| 388.644285 388.644285| -1.020801 -1.020801| 0.308671 0.308671| 388.329193 388.329193|
|
|||
|
|
| 67| 388.644285 388.644285| -1.020801 -1.020801| 0.308671 0.308671| 388.329193 388.329193|
|
|||
|
|
| 68| 477.674479 477.674479| 5.585247 5.585247| 0.060819 0.060819| 478.014170 478.014170|
|
|||
|
|
| 69| 737.433170 737.433170| -2.198223 -2.198223| 0.946354 0.946354| 735.352874 735.352874|
|
|||
|
|
| 70| 832.582689 832.582689| -1.970809 -1.970809| 0.703317 0.703317| 831.196587 831.196587|
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
UG0W0 HOMO energy: -17.753652 eV
|
|||
|
|
UG0W0 LUMO energy: 4.100850 eV
|
|||
|
|
UG0W0 HOMO-LUMO gap : 21.854502 eV
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
RPA@UG0W0 total energy : -1.174092 au
|
|||
|
|
RPA@UG0W0 correlation energy: -0.057888 au
|
|||
|
|
GM@UG0W0 total energy : -1.224682 au
|
|||
|
|
GM@UG0W0 correlation energy: -0.108479 au
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
BSE@UGW calculation: spin-conserved manifold
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| 1 | 0.471826 | 12.839047 |
|
|||
|
|
| 2 | 0.542660 | 14.766536 |
|
|||
|
|
| 3 | 0.553905 | 15.072529 |
|
|||
|
|
| 4 | 0.623148 | 16.956720 |
|
|||
|
|
| 5 | 0.669191 | 18.209609 |
|
|||
|
|
| 6 | 0.669191 | 18.209609 |
|
|||
|
|
| 7 | 0.780893 | 21.249194 |
|
|||
|
|
| 8 | 0.785778 | 21.382116 |
|
|||
|
|
| 9 | 0.785778 | 21.382116 |
|
|||
|
|
| 10 | 0.902461 | 24.557219 |
|
|||
|
|
| 11 | 1.028122 | 27.976624 |
|
|||
|
|
| 12 | 1.046904 | 28.487703 |
|
|||
|
|
| 13 | 1.046904 | 28.487703 |
|
|||
|
|
| 14 | 1.073915 | 29.222729 |
|
|||
|
|
| 15 | 1.076536 | 29.294028 |
|
|||
|
|
| 16 | 1.076536 | 29.294028 |
|
|||
|
|
| 17 | 1.215242 | 33.068419 |
|
|||
|
|
| 18 | 1.332197 | 36.250937 |
|
|||
|
|
| 19 | 1.375879 | 37.439585 |
|
|||
|
|
| 20 | 1.386155 | 37.719189 |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
---------------------------------------------------------------
|
|||
|
|
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 -1.027340 1.055428 0.389738
|
|||
|
|
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 1.116653 0.029740 0.000000 1.247797 0.653661
|
|||
|
|
9 -0.029740 1.116653 0.000000 1.247797 0.653661
|
|||
|
|
10 -0.000000 -0.000000 0.743902 0.553391 0.332943
|
|||
|
|
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 -0.056971 0.003246 0.002999
|
|||
|
|
---------------------------------------------------------------
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 1: 12.839047 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 2A = -0.656102
|
|||
|
|
1A -> 6A = -0.259891
|
|||
|
|
1B -> 2B = -0.656102
|
|||
|
|
1B -> 6B = 0.259891
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 2: 14.766536 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 3A = 0.698184
|
|||
|
|
1B -> 3B = 0.698184
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 3: 15.072529 eV f = 0.3897 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 2A = -0.703940
|
|||
|
|
1B -> 2B = 0.703940
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 4: 16.956720 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 3A = 0.706948
|
|||
|
|
1B -> 3B = -0.706948
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 5: 18.209609 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 4A = -0.703387
|
|||
|
|
1B -> 4B = -0.704157
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 6: 18.209609 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 5A = -0.703387
|
|||
|
|
1B -> 5B = -0.704157
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 7: 21.249194 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 2A = -0.263645
|
|||
|
|
1A -> 6A = 0.648343
|
|||
|
|
1B -> 2B = -0.263645
|
|||
|
|
1B -> 6B = -0.648343
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 8: 21.382116 eV f = 0.6537 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 4A = 0.704605
|
|||
|
|
1B -> 4B = -0.706197
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 9: 21.382116 eV f = 0.6537 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 5A = -0.704605
|
|||
|
|
1B -> 5B = 0.706197
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 10: 24.557219 eV f = 0.3329 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 6A = 0.704109
|
|||
|
|
1B -> 6B = 0.704109
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 11: 27.976624 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 7A = 0.702430
|
|||
|
|
1B -> 7B = 0.702430
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 12: 28.487703 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 8A = 0.705111
|
|||
|
|
1B -> 8B = -0.706020
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 13: 28.487703 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 9A = -0.705111
|
|||
|
|
1B -> 9B = 0.706020
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 14: 29.222729 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 7A = -0.699659
|
|||
|
|
1A -> 10A = -0.100210
|
|||
|
|
1B -> 7B = 0.699659
|
|||
|
|
1B -> 10B = -0.100210
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 15: 29.294028 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 8A = -0.706667
|
|||
|
|
1B -> 8B = -0.705091
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 16: 29.294028 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 9A = -0.706667
|
|||
|
|
1B -> 9B = -0.705091
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 17: 33.068419 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 10A = 0.699593
|
|||
|
|
1B -> 10B = -0.699593
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 18: 36.250937 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 7A = 0.100425
|
|||
|
|
1A -> 10A = -0.699830
|
|||
|
|
1B -> 7B = -0.100425
|
|||
|
|
1B -> 10B = -0.699830
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 19: 37.439585 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 11A = -0.705843
|
|||
|
|
1B -> 11B = 0.705843
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 20: 37.719189 eV f = 0.0030 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 11A = -0.706798
|
|||
|
|
1B -> 11B = -0.706798
|
|||
|
|
|
|||
|
|
Thomas-Reiche-Kuhn sum rule = 2.033003
|
|||
|
|
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------------------------
|
|||
|
|
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
|||
|
|
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
|||
|
|
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
|||
|
|
Tr@BSE@UG0W0 total energy = -1.1162037767
|
|||
|
|
-------------------------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Total CPU time for G0W0 = 0.546 seconds
|
|||
|
|
|
|||
|
|
Total CPU time for QuAcK = 20.564 seconds
|
|||
|
|
|