2587 lines
185 KiB
Plaintext
2587 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000093 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.942161 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 1.2283219815
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------------------
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Nuclear repulsion energy = 0.8141187857
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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 = 1.111 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 | -1.0572565840 | -0.8225640073 | 1.000000 |
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| 2 | -1.1226986085 | -0.7159878084 | 0.030087 |
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| 3 | -1.1261292029 | -0.6974672662 | 0.013385 |
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| 4 | -1.1269166746 | -0.6938995196 | 0.008208 |
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| 5 | -1.1272348726 | -0.6931039808 | 0.005307 |
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| 6 | -1.1273733309 | -0.6928953310 | 0.003536 |
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| 7 | -1.1274341454 | -0.6928317479 | 0.002352 |
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| 8 | -1.1274608968 | -0.6928098473 | 0.001562 |
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| 9 | -1.1274726679 | -0.6928015925 | 0.001037 |
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| 10 | -1.1274778480 | -0.6927982860 | 0.000688 |
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| 11 | -1.1274801276 | -0.6927969097 | 0.000456 |
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| 12 | -1.1274811308 | -0.6927963233 | 0.000303 |
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| 13 | -1.1274815723 | -0.6927960701 | 0.000201 |
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| 14 | -1.1274817666 | -0.6927959598 | 0.000133 |
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| 15 | -1.1274818521 | -0.6927959116 | 0.000088 |
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| 16 | -1.1274818897 | -0.6927958904 | 0.000059 |
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| 17 | -1.1274819063 | -0.6927958811 | 0.000039 |
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| 18 | -1.1274819136 | -0.6927958770 | 0.000026 |
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| 19 | -1.1274819168 | -0.6927958752 | 0.000017 |
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| 20 | -1.1274819182 | -0.6927958744 | 0.000011 |
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| 21 | -1.1274819188 | -0.6927958741 | 0.000008 |
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| 22 | -1.1274819191 | -0.6927958739 | 0.000005 |
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| 23 | -1.1274819192 | -0.6927958739 | 0.000003 |
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| 24 | -1.1274819193 | -0.6927958738 | 0.000002 |
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| 25 | -1.1274819193 | -0.6927958738 | 0.000001 |
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| 26 | -1.1274819193 | -0.6927958738 | 0.000001 |
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| 27 | -1.1274819193 | -0.6927958738 | 0.000001 |
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| 28 | -1.1274819193 | -0.6927958738 | 0.000000 |
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| 29 | -1.1274819193 | -0.6927958738 | 0.000000 |
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| 30 | -1.1274819193 | -0.6927958738 | 0.000000 |
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| 31 | -1.1274819193 | -0.6927958738 | 0.000000 |
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| 32 | -1.1274819193 | -0.6927958738 | 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: -2.6343965788 au
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One-electron a energy: -1.3171982894 au
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One-electron b energy: -1.3171982894 au
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Kinetic energy: 1.2295302171 au
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Kinetic a energy: 0.6147651085 au
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Kinetic b energy: 0.6147651085 au
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Potential energy: -3.8639267959 au
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Potential a energy: -1.9319633979 au
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Potential b energy: -1.9319633979 au
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-------------------------------------------------
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Two-electron energy: 0.6927958738 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.6927958738 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 1.3855917476 au
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Hartree aa energy: 0.3463979369 au
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Hartree ab energy: 0.6927958738 au
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Hartree bb energy: 0.3463979369 au
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Exchange energy: -0.6927958738 au
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Exchange a energy: -0.3463979369 au
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Exchange b energy: -0.3463979369 au
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-------------------------------------------------
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Electronic energy: -1.9416007050 au
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Nuclear repulsion: 0.8141187857 au
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UHF energy: -1.1274819193 au
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-------------------------------------------------
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UHF HOMO a energy: -16.990855 eV
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UHF LUMO a energy: 4.170574 eV
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UHF HOMOa-LUMOa gap: 21.161429 eV
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-------------------------------------------------
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UHF HOMO b energy: -16.990855 eV
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UHF LUMO b energy: 4.170574 eV
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UHF HOMOb-LUMOb gap : 21.161429 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 0.89872255 -0.34534324 -0.02344854 0.00000000 0.00000000
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2 -0.04514736 -0.76665203 0.11856942 0.00000000 0.00000000
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3 -0.19142260 0.92998250 -1.47317263 0.00000000 0.00000000
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4 -0.18352957 -3.27401166 1.10676446 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.02018059 0.46865281
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6 0.00000000 0.00000000 0.00000000 -0.46865281 0.02018059
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7 0.00644129 0.06351670 0.05442652 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 -0.07207429 -1.67377759
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9 0.00000000 0.00000000 0.00000000 1.67377759 -0.07207429
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|
10 0.01132041 -0.53009549 -0.24823348 0.00000000 0.00000000
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|
11 0.00000000 0.00000000 0.00000000 0.03528650 0.81945669
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12 0.00000000 0.00000000 0.00000000 -0.81945669 0.03528650
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13 0.01463498 -0.11935738 0.11624511 0.00000000 0.00000000
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14 0.00094332 -0.00330153 0.01359473 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 -0.00006326 -0.00146901
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|
17 0.00094332 -0.00330153 0.01359473 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00146901 -0.00006326
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|
19 0.00305736 -0.02479795 0.02776873 0.00000000 0.00000000
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|
20 0.00055267 -0.14200178 0.18684950 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 0.00030676 0.00712379
|
|
23 0.00055267 -0.14200178 0.18684950 0.00000000 0.00000000
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|
24 0.00000000 0.00000000 0.00000000 -0.00712379 0.00030676
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|
25 0.00044966 -0.29772211 0.23952900 0.00000000 0.00000000
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|
26 0.00000000 0.00000000 0.00000000 0.02963845 0.68829228
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27 0.00000000 0.00000000 0.00000000 -0.30781367 0.01325472
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|
28 -0.00005755 0.04035344 0.03959796 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.01325472 0.30781367
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
31 0.00000000 0.00000000 0.00000000 0.01317657 0.30599884
|
|
32 0.00000000 0.00000000 0.00000000 -0.68829228 0.02963845
|
|
33 -0.00005755 0.04035344 0.03959796 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.30599884 0.01317657
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|
35 -0.00014452 0.07759225 0.13532345 0.00000000 0.00000000
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|
36 0.89872302 0.34534295 -0.02344850 0.00000000 0.00000000
|
|
37 -0.04514726 0.76665202 0.11856994 0.00000000 0.00000000
|
|
38 -0.19142231 -0.92998182 -1.47317340 0.00000000 0.00000000
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|
39 -0.18352943 3.27401121 1.10676650 0.00000000 0.00000000
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|
40 0.00000000 0.00000000 0.00000000 0.02018059 0.46865287
|
|
41 0.00000000 0.00000000 0.00000000 -0.46865287 0.02018059
|
|
42 -0.00644127 0.06351674 -0.05442648 0.00000000 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 -0.07207429 -1.67377776
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44 0.00000000 0.00000000 0.00000000 1.67377776 -0.07207429
|
|
45 -0.01132042 -0.53009562 0.24823311 0.00000000 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.03528652 0.81945701
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|
47 0.00000000 0.00000000 0.00000000 -0.81945701 0.03528652
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48 -0.01463498 -0.11935725 -0.11624521 0.00000000 0.00000000
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|
49 0.00094332 0.00330153 0.01359473 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 0.00006326 0.00146901
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|
52 0.00094332 0.00330153 0.01359473 0.00000000 0.00000000
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|
53 0.00000000 0.00000000 0.00000000 -0.00146901 0.00006326
|
|
54 0.00305735 0.02479794 0.02776875 0.00000000 0.00000000
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55 0.00055267 0.14200171 0.18684961 0.00000000 0.00000000
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|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.00030676 -0.00712383
|
|
58 0.00055267 0.14200171 0.18684961 0.00000000 0.00000000
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|
59 0.00000000 0.00000000 0.00000000 0.00712383 -0.00030676
|
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60 0.00044967 0.29772202 0.23952921 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.02963845 0.68829236
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|
62 0.00000000 0.00000000 0.00000000 -0.30781370 0.01325472
|
|
63 0.00005755 0.04035347 -0.03959794 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.01325472 0.30781370
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.01317657 0.30599888
|
|
67 0.00000000 0.00000000 0.00000000 -0.68829236 0.02963845
|
|
68 0.00005755 0.04035347 -0.03959794 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.30599888 0.01317657
|
|
70 0.00014452 0.07759233 -0.13532340 0.00000000 0.00000000
|
|
6 7 8 9 10
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|
1 -0.02961272 0.20514905 0.00000000 0.00000000 1.73495297
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2 2.19627350 -0.20081283 0.00000000 0.00000000 0.75679801
|
|
3 -2.67228652 -1.35912841 0.00000000 0.00000000 -4.01995188
|
|
4 3.44826239 0.48950636 0.00000000 0.00000000 0.26781683
|
|
5 0.00000000 0.00000000 -0.60867531 -0.08088632 0.00000000
|
|
6 0.00000000 0.00000000 -0.08088632 0.60867531 0.00000000
|
|
7 -0.11663817 0.48221719 0.00000000 0.00000000 -0.03886526
|
|
8 0.00000000 0.00000000 1.96378822 0.26096608 0.00000000
|
|
9 0.00000000 0.00000000 0.26096608 -1.96378822 0.00000000
|
|
10 1.34300869 -1.84993410 0.00000000 0.00000000 0.12956507
|
|
11 0.00000000 0.00000000 -2.46285226 -0.32728626 0.00000000
|
|
12 0.00000000 0.00000000 -0.32728626 2.46285226 0.00000000
|
|
13 0.65120045 1.94100051 0.00000000 0.00000000 -0.58201738
|
|
14 0.00597985 0.01443783 0.00000000 0.00000000 0.03139511
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.02418133 -0.00321343 0.00000000
|
|
17 0.00597985 0.01443783 0.00000000 0.00000000 0.03139511
|
|
18 0.00000000 0.00000000 -0.00321343 0.02418133 0.00000000
|
|
19 0.06711902 0.02339654 0.00000000 0.00000000 0.08487140
|
|
20 0.40259538 0.03454109 0.00000000 0.00000000 0.70860597
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.32720688 -0.04348223 0.00000000
|
|
23 0.40259538 0.03454109 0.00000000 0.00000000 0.70860597
|
|
24 0.00000000 0.00000000 -0.04348223 0.32720688 0.00000000
|
|
25 0.84009204 0.43235228 0.00000000 0.00000000 0.69332394
|
|
26 0.00000000 0.00000000 -0.84415688 -0.11217926 0.00000000
|
|
27 0.00000000 0.00000000 -0.05016809 0.37751843 0.00000000
|
|
28 -0.08376325 0.31297041 0.00000000 0.00000000 -0.02474572
|
|
29 0.00000000 0.00000000 -0.37751843 -0.05016809 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.45313919 -0.06021727 0.00000000
|
|
32 0.00000000 0.00000000 -0.11217926 0.84415688 0.00000000
|
|
33 -0.08376325 0.31297041 0.00000000 0.00000000 -0.02474572
|
|
34 0.00000000 0.00000000 -0.06021727 0.45313919 0.00000000
|
|
35 -0.15174104 0.83271929 0.00000000 0.00000000 0.04871019
|
|
36 0.02961256 0.20514911 0.00000000 0.00000000 1.73495339
|
|
37 -2.19627334 -0.20081274 0.00000000 0.00000000 0.75679844
|
|
38 2.67228598 -1.35912657 0.00000000 0.00000000 -4.01995726
|
|
39 -3.44826214 0.48950610 0.00000000 0.00000000 0.26781761
|
|
40 0.00000000 0.00000000 0.60867520 0.08088631 0.00000000
|
|
41 0.00000000 0.00000000 0.08088631 -0.60867520 0.00000000
|
|
42 -0.11663815 -0.48221719 0.00000000 0.00000000 0.03886529
|
|
43 0.00000000 0.00000000 -1.96378780 -0.26096603 0.00000000
|
|
44 0.00000000 0.00000000 -0.26096603 1.96378780 0.00000000
|
|
45 1.34300865 1.84993404 0.00000000 0.00000000 -0.12956519
|
|
46 0.00000000 0.00000000 2.46285210 0.32728624 0.00000000
|
|
47 0.00000000 0.00000000 0.32728624 -2.46285210 0.00000000
|
|
48 0.65120067 -1.94100105 0.00000000 0.00000000 0.58201864
|
|
49 -0.00597985 0.01443783 0.00000000 0.00000000 0.03139512
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.02418133 -0.00321344 0.00000000
|
|
52 -0.00597985 0.01443783 0.00000000 0.00000000 0.03139512
|
|
53 0.00000000 0.00000000 -0.00321344 0.02418133 0.00000000
|
|
54 -0.06711901 0.02339655 0.00000000 0.00000000 0.08487140
|
|
55 -0.40259528 0.03454106 0.00000000 0.00000000 0.70860618
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.32720687 -0.04348223 0.00000000
|
|
58 -0.40259528 0.03454106 0.00000000 0.00000000 0.70860618
|
|
59 0.00000000 0.00000000 -0.04348223 0.32720687 0.00000000
|
|
60 -0.84009195 0.43235229 0.00000000 0.00000000 0.69332412
|
|
61 0.00000000 0.00000000 0.84415671 0.11217924 0.00000000
|
|
62 0.00000000 0.00000000 0.05016808 -0.37751836 0.00000000
|
|
63 -0.08376324 -0.31297040 0.00000000 0.00000000 0.02474572
|
|
64 0.00000000 0.00000000 0.37751836 0.05016808 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.45313912 0.06021726 0.00000000
|
|
67 0.00000000 0.00000000 0.11217924 -0.84415671 0.00000000
|
|
68 -0.08376324 -0.31297040 0.00000000 0.00000000 0.02474572
|
|
69 0.00000000 0.00000000 0.06021726 -0.45313912 0.00000000
|
|
70 -0.15174103 -0.83271929 0.00000000 0.00000000 -0.04871016
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16 17 18 19 20
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25 0.00000000 1.64999536 0.00000000 0.00000000 0.00000000
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30 -0.02104617 0.00000000 0.00000000 0.00000000 -0.00003610
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31 0.00000000 0.00000000 -0.82905756 0.53718859 0.00000000
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32 0.00000000 0.00000000 -0.84512411 -1.30430269 0.00000000
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33 0.00000796 0.60054581 0.00000000 0.00000000 0.11745241
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34 0.00000000 0.00000000 -0.53718859 -0.82905756 0.00000000
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35 0.00000000 1.75784212 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -2.56232276 1.66025934 0.00000000
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21 22 23 24 25
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2 0.00000000 0.00000000 0.00000000 20.57787329 0.77614847
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3 0.00000000 0.00000000 0.00000000 25.75034033 -3.56519116
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4 0.00000000 0.00000000 0.00000000 0.77943731 0.19765037
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33 -0.00003127 0.00000000 0.00000000 -0.94838946 0.25924875
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34 0.00000000 0.05277153 0.16667856 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 -1.22095898 0.63200389
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36 0.00000000 0.00000000 0.00000000 0.27345797 0.95338981
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37 0.00000000 0.00000000 0.00000000 -20.57787330 0.77614745
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38 0.00000000 0.00000000 0.00000000 -25.75034015 -3.56519511
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39 0.00000000 0.00000000 0.00000000 -0.77943729 0.19765063
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40 0.00000000 -0.17017342 0.05387803 0.00000000 0.00000000
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41 0.00000000 0.05387803 0.17017342 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 -0.96062714 -0.38648728
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43 0.00000000 0.97105829 -0.30744345 0.00000000 0.00000000
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44 0.00000000 -0.30744345 -0.97105829 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 14.56606774 1.48542012
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46 0.00000000 -0.19113368 0.06051418 0.00000000 0.00000000
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47 0.00000000 0.06051418 0.19113368 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 11.39628981 0.81081531
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49 0.00002198 0.00000000 0.00000000 0.09727490 0.04204403
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50 -0.09532235 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.12018968 0.03805284 0.00000000 0.00000000
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52 -0.00002198 0.00000000 0.00000000 0.09727490 0.04204403
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53 0.00000000 0.03805284 0.12018968 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 -0.70604651 0.16456695
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55 -0.00030338 0.00000000 0.00000000 -0.61549387 1.48982901
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56 1.31591518 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.90416768 -0.28626544 0.00000000 0.00000000
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58 0.00030338 0.00000000 0.00000000 -0.61549387 1.48982901
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59 0.00000000 -0.28626544 -0.90416768 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 -7.17400568 0.10377333
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61 0.00000000 -0.20508550 0.06493142 0.00000000 0.00000000
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62 0.00000000 0.02903821 0.09171702 0.00000000 0.00000000
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63 0.00003127 0.00000000 0.00000000 -0.94838951 -0.25924881
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64 0.00000000 -0.09171702 0.02903821 0.00000000 0.00000000
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65 -0.13562236 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 -0.16667846 0.05277150 0.00000000 0.00000000
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67 0.00000000 0.06493142 0.20508550 0.00000000 0.00000000
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68 -0.00003127 0.00000000 0.00000000 -0.94838951 -0.25924881
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69 0.00000000 0.05277150 0.16667846 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 -1.22095911 -0.63200393
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26 27 28 29 30
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1 -0.60136065 0.00000000 0.00000000 0.87847151 0.00000000
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2 0.37333626 0.00000000 0.00000000 -5.16620967 0.00000000
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4 -1.49530200 0.00000000 0.00000000 -0.10956939 0.00000000
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25 -0.79624304 0.00000000 0.00000000 4.74095537 0.00000000
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27 0.00000000 -1.89106206 0.02889828 0.00000000 1.74710660
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28 -0.13424805 0.00000000 0.00000000 -1.72317272 0.00000000
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29 0.00000000 0.02889828 1.89106206 0.00000000 -0.15898651
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.01843313 1.20623767 0.00000000 -0.15633806
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32 0.00000000 -4.22854332 0.06461853 0.00000000 3.90664913
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33 -0.13424805 0.00000000 0.00000000 -1.72317272 0.00000000
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34 0.00000000 -1.20623767 0.01843313 0.00000000 1.71800270
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35 0.01908700 0.00000000 0.00000000 -3.04264374 0.00000000
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36 0.60136059 0.00000000 0.00000000 0.87847146 0.00000000
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37 -0.37333696 0.00000000 0.00000000 -5.16620983 0.00000000
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38 -14.02900397 0.00000000 0.00000000 -1.00528681 0.00000000
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39 1.49530196 0.00000000 0.00000000 -0.10956957 0.00000000
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40 0.00000000 -0.04413094 -2.88786519 0.00000000 -0.23446484
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41 0.00000000 2.88786519 -0.04413094 0.00000000 2.57653967
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42 0.06573669 0.00000000 0.00000000 2.71640094 0.00000000
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43 0.00000000 0.22522754 14.73856571 0.00000000 0.72522916
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44 0.00000000 -14.73856571 0.22522754 0.00000000 -7.96956055
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45 0.26047024 0.00000000 0.00000000 -9.93547905 0.00000000
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47 0.00000000 -1.02201371 0.01561791 0.00000000 0.74641479
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48 3.24192404 0.00000000 0.00000000 -1.08050810 0.00000000
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49 0.07002956 0.00000000 0.00000000 0.11912455 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.00347996 -0.22772364 0.00000000 0.00112396
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52 0.07002956 0.00000000 0.00000000 0.11912455 0.00000000
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53 0.00000000 0.22772364 -0.00347996 0.00000000 -0.01235120
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54 -0.02023210 0.00000000 0.00000000 0.05087213 0.00000000
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55 1.80069011 0.00000000 0.00000000 -0.32429387 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 -0.06669210 -4.36423523 0.00000000 -0.00541000
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58 1.80069011 0.00000000 0.00000000 -0.32429387 0.00000000
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59 0.00000000 4.36423523 -0.06669210 0.00000000 0.05945061
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60 0.79624361 0.00000000 0.00000000 4.74095519 0.00000000
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61 0.00000000 -0.06461852 -4.22854320 0.00000000 -0.35550469
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51 -2.26065328 0.55220907 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.90243050 3.69077513 -3.59753000
|
|
53 0.55220907 2.26065328 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.42420744 2.82880547 -4.47327628
|
|
55 0.00000000 0.00000000 5.53075127 2.92525732 -2.76687039
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -1.85797833 0.45384779 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 5.53075127 2.92525732 -2.76687039
|
|
59 0.45384779 1.85797833 0.00000000 0.00000000 0.00000000
|
|
60 -0.00000000 -0.00000000 13.01006663 1.50599298 -0.16596219
|
|
61 -0.10244992 0.02502541 0.00000000 0.00000000 0.00000000
|
|
62 0.01119170 0.04581700 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 9.39337609 -0.16878382 1.04505847
|
|
64 -0.04581700 0.01119170 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.78912762 -0.43702965 0.00000000 0.00000000 0.00000000
|
|
67 0.02502541 0.10244992 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 9.39337609 -0.16878382 1.04505847
|
|
69 -0.43702965 -1.78912762 0.00000000 0.00000000 0.00000000
|
|
70 -0.00000000 -0.00000000 20.47570083 1.24836920 3.02737185
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.89872302 0.34534295 0.02344850 0.00000000 0.00000000
|
|
2 0.04514726 0.76665202 -0.11856994 0.00000000 0.00000000
|
|
3 0.19142231 -0.92998182 1.47317340 0.00000000 0.00000000
|
|
4 0.18352943 3.27401121 -1.10676650 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.14851797 0.44495526
|
|
6 0.00000000 0.00000000 0.00000000 0.44495526 -0.14851797
|
|
7 -0.00644127 -0.06351674 -0.05442648 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.53042687 -1.58914255
|
|
9 0.00000000 0.00000000 0.00000000 -1.58914255 0.53042687
|
|
10 -0.01132042 0.53009562 0.24823311 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.25968920 0.77802085
|
|
12 0.00000000 0.00000000 0.00000000 0.77802085 -0.25968920
|
|
13 -0.01463498 0.11935725 -0.11624521 0.00000000 0.00000000
|
|
14 -0.00094332 0.00330153 -0.01359473 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.00046553 -0.00139472
|
|
17 -0.00094332 0.00330153 -0.01359473 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.00139472 0.00046553
|
|
19 -0.00305735 0.02479794 -0.02776875 0.00000000 0.00000000
|
|
20 -0.00055267 0.14200171 -0.18684961 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00225757 0.00676361
|
|
23 -0.00055267 0.14200171 -0.18684961 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00676361 -0.00225757
|
|
25 -0.00044967 0.29772202 -0.23952921 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.21812260 0.65348860
|
|
27 0.00000000 0.00000000 0.00000000 0.29224898 -0.09754739
|
|
28 0.00005755 -0.04035347 -0.03959794 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.09754739 0.29224898
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.09697227 0.29052593
|
|
32 0.00000000 0.00000000 0.00000000 0.65348860 -0.21812260
|
|
33 0.00005755 -0.04035347 -0.03959794 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.29052593 -0.09697227
|
|
35 0.00014452 -0.07759233 -0.13532340 0.00000000 0.00000000
|
|
36 -0.89872255 -0.34534324 0.02344854 0.00000000 0.00000000
|
|
37 0.04514736 -0.76665203 -0.11856942 0.00000000 0.00000000
|
|
38 0.19142260 0.92998250 1.47317263 0.00000000 0.00000000
|
|
39 0.18352957 -3.27401166 -1.10676446 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.14851795 0.44495520
|
|
41 0.00000000 0.00000000 0.00000000 0.44495520 -0.14851795
|
|
42 0.00644129 -0.06351670 0.05442652 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -0.53042681 -1.58914238
|
|
44 0.00000000 0.00000000 0.00000000 -1.58914238 0.53042681
|
|
45 0.01132041 0.53009549 -0.24823348 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.25968910 0.77802054
|
|
47 0.00000000 0.00000000 0.00000000 0.77802054 -0.25968910
|
|
48 0.01463498 0.11935738 0.11624511 0.00000000 0.00000000
|
|
49 -0.00094332 -0.00330153 -0.01359473 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00046553 0.00139473
|
|
52 -0.00094332 -0.00330153 -0.01359473 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00139473 -0.00046553
|
|
54 -0.00305736 -0.02479795 -0.02776873 0.00000000 0.00000000
|
|
55 -0.00055267 -0.14200178 -0.18684950 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.00225756 -0.00676358
|
|
58 -0.00055267 -0.14200178 -0.18684950 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.00676358 0.00225756
|
|
60 -0.00044966 -0.29772211 -0.23952900 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.21812258 0.65348852
|
|
62 0.00000000 0.00000000 0.00000000 0.29224895 -0.09754738
|
|
63 -0.00005755 -0.04035344 0.03959796 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.09754738 0.29224895
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.09697226 0.29052589
|
|
67 0.00000000 0.00000000 0.00000000 0.65348852 -0.21812258
|
|
68 -0.00005755 -0.04035344 0.03959796 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.29052589 -0.09697226
|
|
70 -0.00014452 -0.07759225 0.13532345 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 0.02961256 -0.20514911 0.00000000 0.00000000 1.73495339
|
|
2 -2.19627334 0.20081274 0.00000000 0.00000000 0.75679843
|
|
3 2.67228598 1.35912657 0.00000000 0.00000000 -4.01995726
|
|
4 -3.44826214 -0.48950610 0.00000000 0.00000000 0.26781761
|
|
5 0.00000000 0.00000000 0.59937279 0.13334296 0.00000000
|
|
6 0.00000000 0.00000000 0.13334296 -0.59937279 0.00000000
|
|
7 0.11663815 -0.48221719 0.00000000 0.00000000 -0.03886529
|
|
8 0.00000000 0.00000000 -1.93377517 -0.43020856 0.00000000
|
|
9 0.00000000 0.00000000 -0.43020856 1.93377517 0.00000000
|
|
10 -1.34300865 1.84993404 0.00000000 0.00000000 0.12956519
|
|
11 0.00000000 0.00000000 2.42521225 0.53953897 0.00000000
|
|
12 0.00000000 0.00000000 0.53953897 -2.42521225 0.00000000
|
|
13 -0.65120067 -1.94100105 0.00000000 0.00000000 -0.58201864
|
|
14 -0.00597985 -0.01443783 0.00000000 0.00000000 0.03139512
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.02381176 0.00529742 0.00000000
|
|
17 -0.00597985 -0.01443783 0.00000000 0.00000000 0.03139512
|
|
18 0.00000000 0.00000000 0.00529742 -0.02381176 0.00000000
|
|
19 -0.06711901 -0.02339655 0.00000000 0.00000000 0.08487140
|
|
20 -0.40259528 -0.03454106 0.00000000 0.00000000 0.70860618
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.32220616 0.07168147 0.00000000
|
|
23 -0.40259528 -0.03454106 0.00000000 0.00000000 0.70860618
|
|
24 0.00000000 0.00000000 0.07168147 -0.32220616 0.00000000
|
|
25 -0.84009195 -0.43235229 0.00000000 0.00000000 0.69332412
|
|
26 0.00000000 0.00000000 0.83125544 0.18493008 0.00000000
|
|
27 0.00000000 0.00000000 0.08270325 -0.37174873 0.00000000
|
|
28 0.08376324 -0.31297040 0.00000000 0.00000000 -0.02474572
|
|
29 0.00000000 0.00000000 0.37174873 0.08270325 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.44621378 0.09926955 0.00000000
|
|
32 0.00000000 0.00000000 0.18493008 -0.83125544 0.00000000
|
|
33 0.08376324 -0.31297040 0.00000000 0.00000000 -0.02474572
|
|
34 0.00000000 0.00000000 0.09926955 -0.44621378 0.00000000
|
|
35 0.15174103 -0.83271929 0.00000000 0.00000000 0.04871016
|
|
36 -0.02961272 -0.20514905 0.00000000 0.00000000 1.73495297
|
|
37 2.19627350 0.20081283 0.00000000 0.00000000 0.75679801
|
|
38 -2.67228652 1.35912841 0.00000000 0.00000000 -4.01995187
|
|
39 3.44826239 -0.48950636 0.00000000 0.00000000 0.26781683
|
|
40 0.00000000 0.00000000 -0.59937290 -0.13334298 0.00000000
|
|
41 0.00000000 0.00000000 -0.13334298 0.59937290 0.00000000
|
|
42 0.11663817 0.48221719 0.00000000 0.00000000 0.03886526
|
|
43 0.00000000 0.00000000 1.93377558 0.43020865 0.00000000
|
|
44 0.00000000 0.00000000 0.43020865 -1.93377558 0.00000000
|
|
45 -1.34300869 -1.84993410 0.00000000 0.00000000 -0.12956507
|
|
46 0.00000000 0.00000000 -2.42521240 -0.53953900 0.00000000
|
|
47 0.00000000 0.00000000 -0.53953900 2.42521240 0.00000000
|
|
48 -0.65120045 1.94100051 0.00000000 0.00000000 0.58201738
|
|
49 0.00597985 -0.01443783 0.00000000 0.00000000 0.03139511
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.02381176 0.00529742 0.00000000
|
|
52 0.00597985 -0.01443783 0.00000000 0.00000000 0.03139511
|
|
53 0.00000000 0.00000000 0.00529742 -0.02381176 0.00000000
|
|
54 0.06711902 -0.02339654 0.00000000 0.00000000 0.08487140
|
|
55 0.40259538 -0.03454109 0.00000000 0.00000000 0.70860597
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.32220617 0.07168147 0.00000000
|
|
58 0.40259538 -0.03454109 0.00000000 0.00000000 0.70860597
|
|
59 0.00000000 0.00000000 0.07168147 -0.32220617 0.00000000
|
|
60 0.84009204 -0.43235228 0.00000000 0.00000000 0.69332394
|
|
61 0.00000000 0.00000000 -0.83125560 -0.18493012 0.00000000
|
|
62 0.00000000 0.00000000 -0.08270326 0.37174881 0.00000000
|
|
63 0.08376325 0.31297041 0.00000000 0.00000000 0.02474572
|
|
64 0.00000000 0.00000000 -0.37174881 -0.08270326 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.44621385 -0.09926956 0.00000000
|
|
67 0.00000000 0.00000000 -0.18493012 0.83125560 0.00000000
|
|
68 0.08376325 0.31297041 0.00000000 0.00000000 0.02474572
|
|
69 0.00000000 0.00000000 -0.09926956 0.44621385 0.00000000
|
|
70 0.15174104 0.83271929 0.00000000 0.00000000 -0.04871019
|
|
11 12 13 14 15
|
|
1 0.06164145 1.82152134 0.00000000 0.00000000 0.00000000
|
|
2 -8.65233008 6.11323125 0.00000000 0.00000000 0.00000000
|
|
3 -37.51505846 -4.07195738 0.00000000 0.00000000 0.00000000
|
|
4 0.36799449 2.08523570 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.36613561 -0.14384123 0.00000000
|
|
6 0.00000000 0.00000000 -0.14384123 -1.36613561 0.00000000
|
|
7 0.35476086 -0.32388561 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -5.17152072 0.54451248 0.00000000
|
|
9 0.00000000 0.00000000 0.54451248 5.17152072 0.00000000
|
|
10 -5.78959139 3.43427301 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.92705924 -0.09761062 0.00000000
|
|
12 0.00000000 0.00000000 -0.09761062 -0.92705924 0.00000000
|
|
13 -14.14876755 1.34836520 0.00000000 0.00000000 0.00000000
|
|
14 0.04957790 0.00995360 0.00000000 0.00000000 -0.08171994
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00003984
|
|
16 0.00000000 0.00000000 -0.00864042 0.00090976 0.00000000
|
|
17 0.04957790 0.00995360 0.00000000 0.00000000 0.08171994
|
|
18 0.00000000 0.00000000 0.00090976 0.00864042 0.00000000
|
|
19 -0.28161841 0.15349865 0.00000000 0.00000000 0.00000000
|
|
20 -0.21817724 1.08430388 0.00000000 0.00000000 0.52698089
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025691
|
|
22 0.00000000 0.00000000 0.01674700 -0.00176330 0.00000000
|
|
23 -0.21817724 1.08430388 0.00000000 0.00000000 -0.52698089
|
|
24 0.00000000 0.00000000 -0.00176330 -0.01674700 0.00000000
|
|
25 -2.88375547 2.27653339 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 2.05191427 -0.21604727 0.00000000
|
|
27 0.00000000 0.00000000 -0.09661928 -0.91764396 0.00000000
|
|
28 0.38346999 -0.20761087 0.00000000 0.00000000 -0.01822651
|
|
29 0.00000000 0.00000000 0.91764396 -0.09661928 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000889
|
|
31 0.00000000 0.00000000 0.91653439 -0.09650245 0.00000000
|
|
32 0.00000000 0.00000000 -0.21604727 -2.05191427 0.00000000
|
|
33 0.38346999 -0.20761087 0.00000000 0.00000000 0.01822651
|
|
34 0.00000000 0.00000000 -0.09650245 -0.91653439 0.00000000
|
|
35 0.45526900 -0.37586147 0.00000000 0.00000000 0.00000000
|
|
36 -0.06164162 -1.82152188 0.00000000 0.00000000 0.00000000
|
|
37 8.65232996 -6.11323140 0.00000000 0.00000000 0.00000000
|
|
38 37.51505883 4.07195830 0.00000000 0.00000000 0.00000000
|
|
39 -0.36799450 -2.08523567 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 1.36613546 -0.14384121 0.00000000
|
|
41 0.00000000 0.00000000 -0.14384121 -1.36613546 0.00000000
|
|
42 0.35476084 -0.32388565 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -5.17152021 0.54451242 0.00000000
|
|
44 0.00000000 0.00000000 0.54451242 5.17152021 0.00000000
|
|
45 -5.78959129 3.43427319 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.92705890 -0.09761058 0.00000000
|
|
47 0.00000000 0.00000000 -0.09761058 -0.92705890 0.00000000
|
|
48 -14.14876774 1.34836501 0.00000000 0.00000000 0.00000000
|
|
49 -0.04957790 -0.00995361 0.00000000 0.00000000 -0.08171994
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00003984
|
|
51 0.00000000 0.00000000 0.00864043 -0.00090976 0.00000000
|
|
52 -0.04957790 -0.00995361 0.00000000 0.00000000 0.08171994
|
|
53 0.00000000 0.00000000 -0.00090976 -0.00864043 0.00000000
|
|
54 0.28161840 -0.15349868 0.00000000 0.00000000 0.00000000
|
|
55 0.21817715 -1.08430407 0.00000000 0.00000000 0.52698083
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025691
|
|
57 0.00000000 0.00000000 -0.01674687 0.00176329 0.00000000
|
|
58 0.21817715 -1.08430407 0.00000000 0.00000000 -0.52698083
|
|
59 0.00000000 0.00000000 0.00176329 0.01674687 0.00000000
|
|
60 2.88375545 -2.27653353 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 2.05191406 -0.21604725 0.00000000
|
|
62 0.00000000 0.00000000 -0.09661927 -0.91764386 0.00000000
|
|
63 0.38346997 -0.20761090 0.00000000 0.00000000 0.01822652
|
|
64 0.00000000 0.00000000 0.91764386 -0.09661927 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000889
|
|
66 0.00000000 0.00000000 0.91653427 -0.09650244 0.00000000
|
|
67 0.00000000 0.00000000 -0.21604725 -2.05191406 0.00000000
|
|
68 0.38346997 -0.20761090 0.00000000 0.00000000 -0.01822652
|
|
69 0.00000000 0.00000000 -0.09650244 -0.91653427 0.00000000
|
|
70 0.45526896 -0.37586151 0.00000000 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 -0.00806625 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 -0.81996412 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 -1.55602043 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.41477091 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.09953889 0.25236482 0.00000000
|
|
6 0.00000000 0.00000000 0.25236482 -1.09953889 0.00000000
|
|
7 0.00000000 0.89297341 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -2.97581304 -0.68300498 0.00000000
|
|
9 0.00000000 0.00000000 -0.68300498 2.97581304 0.00000000
|
|
10 0.00000000 -3.74635031 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 2.42673580 0.55698144 0.00000000
|
|
12 0.00000000 0.00000000 0.55698144 -2.42673580 0.00000000
|
|
13 0.00000000 1.91236811 0.00000000 0.00000000 0.00000000
|
|
14 0.00003450 0.04725296 0.00000000 0.00000000 0.08255157
|
|
15 0.09436206 0.00000000 0.00000000 0.00000000 0.00003272
|
|
16 0.00000000 0.00000000 0.09110170 0.02090955 0.00000000
|
|
17 -0.00003450 0.04725296 0.00000000 0.00000000 -0.08255157
|
|
18 0.00000000 0.00000000 0.02090955 -0.09110170 0.00000000
|
|
19 0.00000000 0.07205441 0.00000000 0.00000000 0.00000000
|
|
20 -0.00022249 0.14860896 0.00000000 0.00000000 -1.13961595
|
|
21 -0.60850512 0.00000000 0.00000000 0.00000000 -0.00045170
|
|
22 0.00000000 0.00000000 1.54222016 0.35396849 0.00000000
|
|
23 0.00022249 0.14860896 0.00000000 0.00000000 1.13961595
|
|
24 0.00000000 0.00000000 0.35396849 -1.54222016 0.00000000
|
|
25 0.00000000 1.64999561 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 1.51478197 0.34767091 0.00000000
|
|
27 0.00000000 0.00000000 0.15548316 -0.67743109 0.00000000
|
|
28 0.00000770 0.60054578 0.00000000 0.00000000 -0.11745241
|
|
29 0.00000000 0.00000000 0.67743109 0.15548316 0.00000000
|
|
30 0.02104616 0.00000000 0.00000000 0.00000000 -0.00004655
|
|
31 0.00000000 0.00000000 0.96284514 0.22099104 0.00000000
|
|
32 0.00000000 0.00000000 0.34767091 -1.51478197 0.00000000
|
|
33 -0.00000770 0.60054578 0.00000000 0.00000000 0.11745241
|
|
34 0.00000000 0.00000000 0.22099104 -0.96284514 0.00000000
|
|
35 0.00000000 1.75784207 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 -0.00806612 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 -0.81996482 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 -1.55602222 0.00000000 0.00000000 0.00000000
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36 37 38 39 40
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|
|
29 0.00000000 0.00000000 -0.20625257 1.00125183 0.00000000
|
|
30 0.00093829 -0.97937758 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.33249669 1.61410314 0.00000000
|
|
32 0.00000000 0.00000000 2.23886715 0.46119477 -0.00000000
|
|
33 0.84816586 0.00081259 0.00000000 -0.00000000 -3.31402524
|
|
34 0.00000000 0.00000000 1.61410314 0.33249669 -0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -0.00000000 -6.14114253
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07963342
|
|
37 0.00000000 0.00000000 -0.00000000 -0.00000000 -39.07305978
|
|
38 0.00000000 0.00000000 -0.00000000 -0.00000000 -10.68095950
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.72941209
|
|
40 0.00000000 0.00000000 -0.03836849 0.18625960 0.00000000
|
|
41 0.00000000 0.00000000 0.18625960 0.03836849 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00000000 -4.74008371
|
|
43 0.00000000 0.00000000 0.88410356 -4.29187526 0.00000000
|
|
44 0.00000000 0.00000000 -4.29187526 -0.88410356 -0.00000000
|
|
45 -0.00000000 -0.00000000 0.00000000 0.00000000 39.21065364
|
|
46 0.00000000 0.00000000 -0.06196054 0.30078705 0.00000000
|
|
47 0.00000000 0.00000000 0.30078705 0.06196054 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 5.96308210
|
|
49 0.90149264 0.00086368 0.00000000 0.00000000 0.22679035
|
|
50 -0.00099729 1.04095404 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.01346132 -0.06534792 0.00000000
|
|
52 -0.90149264 -0.00086368 0.00000000 0.00000000 0.22679035
|
|
53 0.00000000 0.00000000 -0.06534792 -0.01346132 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 -0.00000000 -3.02975964
|
|
55 0.14911748 0.00014286 0.00000000 0.00000000 -2.09956203
|
|
56 -0.00016496 0.17218604 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.02873185 -0.13947857 0.00000000
|
|
58 -0.14911748 -0.00014286 0.00000000 0.00000000 -2.09956203
|
|
59 0.00000000 0.00000000 -0.13947857 -0.02873185 0.00000000
|
|
60 0.00000000 0.00000000 -0.00000000 -0.00000000 -10.78694615
|
|
61 0.00000000 0.00000000 -0.46119366 2.23886179 -0.00000000
|
|
62 0.00000000 0.00000000 1.00124943 0.20625208 0.00000000
|
|
63 -0.84816586 -0.00081259 0.00000000 -0.00000000 -3.31402512
|
|
64 0.00000000 0.00000000 -0.20625208 1.00124943 -0.00000000
|
|
65 0.00093829 -0.97937758 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.33249623 1.61410089 -0.00000000
|
|
67 0.00000000 0.00000000 2.23886179 0.46119366 0.00000000
|
|
68 0.84816586 0.00081259 0.00000000 -0.00000000 -3.31402512
|
|
69 0.00000000 0.00000000 1.61410089 0.33249623 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 -0.00000000 -6.14114234
|
|
61 62 63 64 65
|
|
1 0.00000000 0.00000000 6.53079439 3.11751585 1.79225582
|
|
2 0.00000000 0.00000000 2.56306807 -6.48967398 77.18104072
|
|
3 0.00000000 0.00000000 -3.15456682 -2.98385879 11.67916454
|
|
4 0.00000000 0.00000000 -1.44280899 -0.70643675 0.47187389
|
|
5 0.02815160 -2.15015673 0.00000000 0.00000000 0.00000000
|
|
6 2.15015673 0.02815160 0.00000000 0.00000000 0.00000000
|
|
7 -0.00000000 -0.00000000 0.29025912 -0.93463257 -15.17919880
|
|
8 -0.13957356 10.66031849 0.00000000 0.00000000 0.00000000
|
|
9 -10.66031849 -0.13957356 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -0.01497686 1.30304807 100.28133088
|
|
11 0.00903296 -0.68991756 0.00000000 0.00000000 0.00000000
|
|
12 0.68991756 0.00903296 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.67090802 0.47765414 7.87334938
|
|
14 0.00000000 0.00000000 -0.75092975 0.97051637 -1.19865595
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00380125 -0.29033100 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.75092975 0.97051637 -1.19865595
|
|
18 0.29033100 0.00380125 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.16733127 2.13065159 4.46662912
|
|
20 0.00000000 0.00000000 0.11694237 0.83139352 5.07698203
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00814471 0.62207501 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.11694237 0.83139352 5.07698203
|
|
24 -0.62207501 -0.00814471 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.94939568 2.63804922 21.95312779
|
|
26 0.06889710 -5.26220773 0.00000000 0.00000000 0.00000000
|
|
27 2.35333084 0.03081172 0.00000000 0.00000000 0.00000000
|
|
28 -0.00000000 -0.00000000 0.06417362 -0.28800109 -12.69851276
|
|
29 0.03081172 -2.35333084 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.02901983 -2.21647019 0.00000000 0.00000000 0.00000000
|
|
32 5.26220773 0.06889710 0.00000000 0.00000000 0.00000000
|
|
33 -0.00000000 -0.00000000 0.06417362 -0.28800109 -12.69851276
|
|
34 2.21647019 0.02901983 0.00000000 0.00000000 0.00000000
|
|
35 -0.00000000 -0.00000000 1.60826985 1.21605533 -24.36374081
|
|
36 0.00000000 0.00000000 -6.53079475 3.11751586 -1.79225576
|
|
37 -0.00000000 -0.00000000 -2.56306794 -6.48967192 -77.18104087
|
|
38 -0.00000000 -0.00000000 3.15456708 -2.98385844 -11.67916460
|
|
39 0.00000000 0.00000000 1.44280909 -0.70643672 -0.47187390
|
|
40 -0.02815160 2.15015693 0.00000000 0.00000000 0.00000000
|
|
41 -2.15015693 -0.02815160 0.00000000 0.00000000 0.00000000
|
|
42 -0.00000000 -0.00000000 0.29025914 0.93463298 -15.17919878
|
|
43 0.13957362 -10.66032302 0.00000000 0.00000000 0.00000000
|
|
44 10.66032302 0.13957362 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -0.01497707 -1.30305075 100.28133085
|
|
46 -0.00903297 0.68991788 0.00000000 0.00000000 0.00000000
|
|
47 -0.68991788 -0.00903297 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.67090803 -0.47765436 7.87334937
|
|
49 0.00000000 0.00000000 0.75092977 0.97051635 1.19865597
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00380125 -0.29033107 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.75092977 0.97051635 1.19865597
|
|
53 0.29033107 0.00380125 0.00000000 0.00000000 0.00000000
|
|
54 -0.00000000 -0.00000000 0.16733123 2.13065172 -4.46662907
|
|
55 0.00000000 0.00000000 -0.11694241 0.83139366 -5.07698201
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00814471 0.62207487 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.11694241 0.83139366 -5.07698201
|
|
59 -0.62207487 -0.00814471 0.00000000 0.00000000 0.00000000
|
|
60 -0.00000000 -0.00000000 -0.94939570 2.63804981 -21.95312773
|
|
61 -0.06889713 5.26221010 0.00000000 0.00000000 0.00000000
|
|
62 -2.35333190 -0.03081173 0.00000000 0.00000000 0.00000000
|
|
63 -0.00000000 -0.00000000 0.06417368 0.28800142 -12.69851275
|
|
64 -0.03081173 2.35333190 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.02901985 2.21647187 0.00000000 0.00000000 0.00000000
|
|
67 -5.26221010 -0.06889713 0.00000000 0.00000000 0.00000000
|
|
68 -0.00000000 -0.00000000 0.06417368 0.28800142 -12.69851275
|
|
69 -2.21647187 -0.02901985 0.00000000 0.00000000 0.00000000
|
|
70 -0.00000000 -0.00000000 1.60826998 -1.21605469 -24.36374084
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -8.32452728 60.90725505 62.69483197
|
|
2 0.00000000 0.00000000 -28.57531094 -26.75360751 -38.96693091
|
|
3 0.00000000 0.00000000 9.82046128 -33.81105833 -42.77205670
|
|
4 0.00000000 0.00000000 1.15738860 -17.58814265 -17.17081979
|
|
5 -1.00270304 0.28195894 0.00000000 0.00000000 0.00000000
|
|
6 0.28195894 1.00270304 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 15.73801166 0.42176862 3.08345791
|
|
8 -2.59639217 0.73010249 0.00000000 0.00000000 0.00000000
|
|
9 0.73010249 2.59639217 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -62.71230723 -0.27376756 -11.99336774
|
|
11 -0.74553806 0.20964444 0.00000000 0.00000000 0.00000000
|
|
12 0.20964444 0.74553806 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.52428826 -0.66142740 -2.60257355
|
|
14 0.00000000 0.00000000 -0.90243050 3.69077513 3.59753000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.90243050 3.69077513 3.59753000
|
|
18 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.42420744 2.82880547 4.47327628
|
|
20 0.00000000 0.00000000 -5.53075127 2.92525732 2.76687039
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -5.53075127 2.92525732 2.76687039
|
|
24 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -13.01006663 1.50599298 0.16596219
|
|
26 0.10152456 -0.02854859 0.00000000 0.00000000 0.00000000
|
|
27 -0.01276732 -0.04540316 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 9.39337609 0.16878382 1.04505847
|
|
29 0.04540316 -0.01276732 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -1.77296758 0.49855644 0.00000000 0.00000000 0.00000000
|
|
32 -0.02854859 -0.10152456 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 9.39337609 0.16878382 1.04505847
|
|
34 0.49855644 1.77296758 0.00000000 0.00000000 0.00000000
|
|
35 -0.00000000 -0.00000000 20.47570083 -1.24836920 3.02737185
|
|
36 0.00000000 0.00000000 8.32452727 60.90725430 -62.69483270
|
|
37 -0.00000000 -0.00000000 28.57531095 -26.75360706 38.96693123
|
|
38 0.00000000 0.00000000 -9.82046127 -33.81105783 42.77205710
|
|
39 0.00000000 0.00000000 -1.15738860 -17.58814245 17.17082000
|
|
40 1.00270304 -0.28195894 0.00000000 0.00000000 0.00000000
|
|
41 -0.28195894 -1.00270304 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 15.73801166 -0.42176858 3.08345791
|
|
43 2.59639217 -0.73010249 0.00000000 0.00000000 0.00000000
|
|
44 -0.73010249 -2.59639217 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -62.71230722 0.27376742 -11.99336774
|
|
46 0.74553806 -0.20964444 0.00000000 0.00000000 0.00000000
|
|
47 -0.20964444 -0.74553806 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.52428826 0.66142737 -2.60257356
|
|
49 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005
|
|
53 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.42420744 2.82880542 -4.47327632
|
|
55 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042
|
|
59 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000
|
|
60 -0.00000000 -0.00000000 13.01006662 1.50599298 -0.16596220
|
|
61 -0.10152456 0.02854859 0.00000000 0.00000000 0.00000000
|
|
62 0.01276732 0.04540316 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847
|
|
64 -0.04540316 0.01276732 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.77296758 -0.49855644 0.00000000 0.00000000 0.00000000
|
|
67 0.02854859 0.10152456 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847
|
|
69 -0.49855644 -1.77296758 0.00000000 0.00000000 0.00000000
|
|
70 -0.00000000 -0.00000000 20.47570082 1.24836924 3.02737183
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.62440242
|
|
2 0.15326575
|
|
3 0.20461599
|
|
4 0.46652375
|
|
5 0.46652375
|
|
6 0.52148844
|
|
7 0.76247064
|
|
8 0.77774821
|
|
9 0.77774821
|
|
10 1.03071794
|
|
11 1.06639975
|
|
12 1.39506584
|
|
13 1.70395123
|
|
14 1.70395123
|
|
15 1.96033579
|
|
16 1.96033579
|
|
17 2.09128975
|
|
18 2.21339600
|
|
19 2.21339600
|
|
20 2.57712475
|
|
21 2.57712475
|
|
22 2.59150832
|
|
23 2.59150832
|
|
24 2.68113340
|
|
25 2.89583754
|
|
26 3.29134309
|
|
27 3.39544928
|
|
28 3.39544928
|
|
29 3.47430757
|
|
30 4.21675648
|
|
31 4.21675648
|
|
32 4.61805062
|
|
33 5.09008611
|
|
34 5.09008611
|
|
35 5.21245761
|
|
36 5.70771411
|
|
37 5.70771411
|
|
38 6.48760760
|
|
39 6.48760760
|
|
40 6.88991561
|
|
41 6.88991561
|
|
42 7.29064017
|
|
43 7.29064017
|
|
44 7.34417677
|
|
45 7.38553210
|
|
46 7.38553210
|
|
47 7.55621605
|
|
48 7.81131453
|
|
49 7.81131453
|
|
50 7.95049581
|
|
51 7.95049581
|
|
52 8.58046829
|
|
53 8.58046829
|
|
54 8.87209400
|
|
55 9.45926381
|
|
56 9.87252190
|
|
57 9.87252190
|
|
58 9.91275932
|
|
59 9.91275932
|
|
60 9.91846809
|
|
61 9.95353786
|
|
62 9.95353786
|
|
63 10.32772540
|
|
64 13.20601933
|
|
65 13.46267970
|
|
66 13.76835781
|
|
67 13.76835781
|
|
68 17.23098394
|
|
69 26.82031701
|
|
70 28.28567125
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.62440242
|
|
2 0.15326575
|
|
3 0.20461599
|
|
4 0.46652375
|
|
5 0.46652375
|
|
6 0.52148844
|
|
7 0.76247064
|
|
8 0.77774821
|
|
9 0.77774821
|
|
10 1.03071794
|
|
11 1.06639975
|
|
12 1.39506584
|
|
13 1.70395123
|
|
14 1.70395123
|
|
15 1.96033579
|
|
16 1.96033579
|
|
17 2.09128975
|
|
18 2.21339600
|
|
19 2.21339600
|
|
20 2.57712475
|
|
21 2.57712475
|
|
22 2.59150832
|
|
23 2.59150832
|
|
24 2.68113340
|
|
25 2.89583754
|
|
26 3.29134309
|
|
27 3.39544928
|
|
28 3.39544928
|
|
29 3.47430757
|
|
30 4.21675648
|
|
31 4.21675648
|
|
32 4.61805062
|
|
33 5.09008611
|
|
34 5.09008611
|
|
35 5.21245761
|
|
36 5.70771411
|
|
37 5.70771411
|
|
38 6.48760760
|
|
39 6.48760760
|
|
40 6.88991561
|
|
41 6.88991561
|
|
42 7.29064017
|
|
43 7.29064017
|
|
44 7.34417677
|
|
45 7.38553210
|
|
46 7.38553210
|
|
47 7.55621605
|
|
48 7.81131453
|
|
49 7.81131453
|
|
50 7.95049581
|
|
51 7.95049581
|
|
52 8.58046829
|
|
53 8.58046829
|
|
54 8.87209400
|
|
55 9.45926381
|
|
56 9.87252190
|
|
57 9.87252190
|
|
58 9.91275932
|
|
59 9.91275932
|
|
60 9.91846809
|
|
61 9.95353786
|
|
62 9.95353786
|
|
63 10.32772540
|
|
64 13.20601933
|
|
65 13.46267970
|
|
66 13.76835781
|
|
67 13.76835781
|
|
68 17.23098394
|
|
69 26.82031701
|
|
70 28.28567125
|
|
|
|
Total CPU time for UHF = 2.673 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 16.418 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.420703 | 11.447912 |
|
|
| 2 | 0.508834 | 13.846077 |
|
|
| 3 | 0.523870 | 14.255224 |
|
|
| 4 | 0.596082 | 16.220222 |
|
|
| 5 | 0.634832 | 17.274667 |
|
|
| 6 | 0.634832 | 17.274667 |
|
|
| 7 | 0.739446 | 20.121342 |
|
|
| 8 | 0.757207 | 20.604650 |
|
|
| 9 | 0.757207 | 20.604650 |
|
|
| 10 | 0.863258 | 23.490441 |
|
|
| 11 | 1.003049 | 27.294366 |
|
|
| 12 | 1.021973 | 27.809297 |
|
|
| 13 | 1.021973 | 27.809297 |
|
|
| 14 | 1.052033 | 28.627286 |
|
|
| 15 | 1.053959 | 28.679681 |
|
|
| 16 | 1.053959 | 28.679681 |
|
|
| 17 | 1.204134 | 32.766165 |
|
|
| 18 | 1.318308 | 35.872990 |
|
|
| 19 | 1.355967 | 36.897731 |
|
|
| 20 | 1.366444 | 37.182839 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.000002 0.000000 0.000000
|
|
3 0.000000 -0.000000 1.113375 1.239605 0.432928
|
|
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 -0.520831 1.024100 -0.000000 1.320046 0.666365
|
|
9 1.024100 0.520831 0.000000 1.320046 0.666365
|
|
10 -0.000000 0.000000 0.721563 0.520652 0.299638
|
|
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 0.018365 0.000337 0.000307
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 11.447912 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.638165
|
|
1A -> 6A = -0.297226
|
|
1B -> 2B = 0.638165
|
|
1B -> 6B = 0.297226
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 13.846077 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.695203
|
|
1A -> 10A = -0.105218
|
|
1B -> 3B = -0.695203
|
|
1B -> 10B = -0.105218
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 14.255224 eV f = 0.4329 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.702367
|
|
1B -> 2B = 0.702367
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 16.220222 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.706689
|
|
1B -> 3B = 0.706689
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 17.274667 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.438130
|
|
1A -> 5A = 0.549727
|
|
1B -> 4B = 0.605560
|
|
1B -> 5B = 0.357009
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 17.274667 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.549727
|
|
1A -> 5A = 0.438130
|
|
1B -> 4B = -0.357009
|
|
1B -> 5B = 0.605560
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 20.121342 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.304428
|
|
1A -> 6A = 0.626540
|
|
1A -> 12A = -0.119621
|
|
1B -> 2B = 0.304428
|
|
1B -> 6B = -0.626540
|
|
1B -> 12B = -0.119621
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 20.604650 eV f = 0.6664 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.643330
|
|
1A -> 5A = -0.293061
|
|
1B -> 4B = -0.496247
|
|
1B -> 5B = 0.503485
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 20.604650 eV f = 0.6664 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.293061
|
|
1A -> 5A = 0.643330
|
|
1B -> 4B = -0.503485
|
|
1B -> 5B = -0.496247
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 23.490441 eV f = 0.2996 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.701833
|
|
1B -> 6B = 0.701833
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 27.294366 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.700512
|
|
1B -> 7B = 0.700512
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 27.809297 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.701809
|
|
1B -> 8B = 0.692802
|
|
1B -> 9B = 0.133987
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 27.809297 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.701809
|
|
1B -> 8B = -0.133987
|
|
1B -> 9B = 0.692802
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 28.627286 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.702324
|
|
1B -> 7B = 0.702324
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 28.679681 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.704516
|
|
1B -> 8B = 0.697214
|
|
1B -> 9B = 0.114519
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 28.679681 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.704516
|
|
1B -> 8B = -0.114519
|
|
1B -> 9B = 0.697214
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.766165 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.104804
|
|
1A -> 10A = -0.696569
|
|
1B -> 3B = 0.104804
|
|
1B -> 10B = -0.696569
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 35.872990 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.702411
|
|
1B -> 10B = -0.702411
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 36.897731 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.706380
|
|
1B -> 11B = -0.706380
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 37.182839 eV f = 0.0003 <S**2> = -.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.706639
|
|
1B -> 11B = 0.706639
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.065604
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 20.209 seconds
|
|
|