mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2061 lines
98 KiB
Plaintext
Executable File
2061 lines
98 KiB
Plaintext
Executable File
H:cc-pVDZ
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Dunning's correlation consistent basis set
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2
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0 1
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2 1
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4 1
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13.010000000000 1.962000000000 0.444600000000 0.122000000000
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0.019685000000 0.000000000000
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0.137977000000 0.000000000000
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0.478148000000 0.000000000000
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0.501240000000 1.000000000000
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0.727000000000
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1.000000000000
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H:cc-pVTZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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3 2 1
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5 2 1
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33.870000000000 5.095000000000 1.159000000000 0.325800000000 0.102700000000
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0.006068000000 0.000000000000 0.000000000000
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0.045308000000 0.000000000000 0.000000000000
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0.202822000000 0.000000000000 0.000000000000
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0.503903000000 1.000000000000 0.000000000000
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0.383421000000 0.000000000000 1.000000000000
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1.407000000000 0.388000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.057000000000
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1.000000000000
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H:cc-pVQZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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4 3 2 1
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6 3 2 1
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82.640000000000 12.410000000000 2.824000000000 0.797700000000 0.258100000000 0.089890000000
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0.002006000000 0.000000000000 0.000000000000 0.000000000000
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0.015343000000 0.000000000000 0.000000000000 0.000000000000
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0.075579000000 0.000000000000 0.000000000000 0.000000000000
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0.256875000000 1.000000000000 0.000000000000 0.000000000000
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0.497368000000 0.000000000000 1.000000000000 0.000000000000
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0.296133000000 0.000000000000 0.000000000000 1.000000000000
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2.292000000000 0.838000000000 0.292000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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2.062000000000 0.662000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.397000000000
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1.000000000000
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H:cc-pV5Z
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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5 4 3 2 1
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8 4 3 2 1
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402.000000000000 60.240000000000 13.730000000000 3.905000000000 1.283000000000 0.465500000000 0.181100000000 0.072790000000
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0.000279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011201000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.044878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.142299000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.330979000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.436269000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.176440000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.516000000000 1.712000000000 0.649000000000 0.246000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.950000000000 1.206000000000 0.493000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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2.506000000000 0.875000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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2.358000000000
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1.000000000000
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H:cc-pV6Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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6 5 4 3 2 1
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10 5 4 3 2 1
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1776.775560000000 254.017712000000 54.698039000000 15.018344000000 4.915078000000 1.794924000000 0.710716000000 0.304802000000 0.138046000000 0.062157000000
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0.000044000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000372000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.008863000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.030540000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.090342000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.213239000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.352350000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.339657000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.107330000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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8.649000000000 3.430000000000 1.360000000000 0.539000000000 0.214000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.453000000000 1.958000000000 0.861000000000 0.378000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.100000000000 1.780000000000 0.773000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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3.199000000000 1.326000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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2.653000000000
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1.000000000000
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H:aug-cc-pVDZ
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Dunning's correlation consistent basis set
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2
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0 1
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3 2
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5 2
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13.010000000000 1.962000000000 0.444600000000 0.122000000000 0.029740000000
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0.019685000000 0.000000000000 0.000000000000
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0.137977000000 0.000000000000 0.000000000000
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0.478148000000 0.000000000000 0.000000000000
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0.501240000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.727000000000 0.141000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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H:aug-cc-pVTZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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4 3 2
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6 3 2
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33.870000000000 5.095000000000 1.159000000000 0.325800000000 0.102700000000 0.025260000000
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0.006068000000 0.000000000000 0.000000000000 0.000000000000
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0.045308000000 0.000000000000 0.000000000000 0.000000000000
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0.202822000000 0.000000000000 0.000000000000 0.000000000000
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0.503903000000 1.000000000000 0.000000000000 0.000000000000
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0.383421000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.407000000000 0.388000000000 0.102000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.057000000000 0.247000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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H:aug-cc-pVQZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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5 4 3 2
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7 4 3 2
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82.640000000000 12.410000000000 2.824000000000 0.797700000000 0.258100000000 0.089890000000 0.023630000000
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0.002006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.015343000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.075579000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.256875000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.497368000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.296133000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.292000000000 0.838000000000 0.292000000000 0.084800000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.062000000000 0.662000000000 0.190000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.397000000000 0.360000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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H:aug-cc-pV5Z
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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6 5 4 3 2
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9 5 4 3 2
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402.000000000000 60.240000000000 13.730000000000 3.905000000000 1.283000000000 0.465500000000 0.181100000000 0.072790000000 0.020700000000
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0.000279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011201000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.044878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.142299000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.330979000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.436269000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.176440000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.516000000000 1.712000000000 0.649000000000 0.246000000000 0.074400000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.950000000000 1.206000000000 0.493000000000 0.156000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.506000000000 0.875000000000 0.274000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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2.358000000000 0.543000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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H:aug-cc-pV6Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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7 6 5 4 3 2
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11 6 5 4 3 2
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1776.775560000000 254.017712000000 54.698039000000 15.018344000000 4.915078000000 1.794924000000 0.710716000000 0.304802000000 0.138046000000 0.062157000000 0.018900000000
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0.000044000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000372000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.008863000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.030540000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.090342000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.213239000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.352350000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.339657000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.107330000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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8.649000000000 3.430000000000 1.360000000000 0.539000000000 0.214000000000 0.067000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.453000000000 1.958000000000 0.861000000000 0.378000000000 0.126000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.100000000000 1.780000000000 0.773000000000 0.245000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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3.199000000000 1.326000000000 0.407000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 1.000000000000
|
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|
|
2.653000000000 0.682000000000
|
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|
|
1.000000000000 0.000000000000
|
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0.000000000000 1.000000000000
|
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|
|
H:cc-pVDZ-F12
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Peterson's F12 basis set
|
|
|
|
2
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0 1
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3 2
|
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5 2
|
|
|
|
33.870000000000 5.095000000000 1.159000000000 0.325800000000 0.102700000000
|
|
|
|
0.006068000000 0.000000000000 0.000000000000
|
|
0.045308000000 0.000000000000 0.000000000000
|
|
0.202822000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.104600000000 0.284500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
6 3 1
|
|
|
|
82.640000000000 12.410000000000 2.824000000000 0.797700000000 0.258100000000 0.089890000000
|
|
|
|
0.002006000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015343000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.075579000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.551300000000 0.558000000000 0.200700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.464800000000
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 2 1
|
|
8 4 2 1
|
|
|
|
402.000000000000 60.240000000000 13.730000000000 3.905000000000 1.283000000000 0.465500000000 0.181100000000 0.072790000000
|
|
|
|
0.000279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011201000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.259900000000 1.238900000000 0.470800000000 0.178900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.111100000000 0.350100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.479600000000
|
|
|
|
1.000000000000
|
|
|
|
H:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
1
|
|
3
|
|
|
|
3.425250900000 0.623913700000 0.168855400000
|
|
|
|
0.154329000000
|
|
0.535328100000
|
|
0.444634500000
|
|
|
|
H:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
2
|
|
3
|
|
|
|
5.447178000000 0.824547200000 0.183191600000
|
|
|
|
0.156285000000 0.000000000000
|
|
0.904691000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
2
|
|
4
|
|
|
|
18.731137000000 2.825394400000 0.640121700000 0.161277800000
|
|
|
|
0.033494600000 0.000000000000
|
|
0.234727000000 0.000000000000
|
|
0.813757300000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
3
|
|
5
|
|
|
|
33.865000000000 5.094790000000 1.158790000000 0.325840000000 0.102741000000
|
|
|
|
0.025493800000 0.000000000000 0.000000000000
|
|
0.190373000000 0.000000000000 0.000000000000
|
|
0.852161000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
H:6-31G**
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
4 1
|
|
|
|
18.731137000000 2.825394400000 0.640121700000 0.161277800000
|
|
|
|
0.033494600000 0.000000000000
|
|
0.234727000000 0.000000000000
|
|
0.813757300000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.100000000000
|
|
|
|
1.000000000000
|
|
|
|
H:6-311G**
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 1
|
|
5 1
|
|
|
|
33.865000000000 5.094790000000 1.158790000000 0.325840000000 0.102741000000
|
|
|
|
0.025493800000 0.000000000000 0.000000000000
|
|
0.190373000000 0.000000000000 0.000000000000
|
|
0.852161000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.750000000000
|
|
|
|
1.000000000000
|
|
|
|
H:6-31++G**
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 1
|
|
5 1
|
|
|
|
18.731137000000 2.825393700000 0.640121700000 0.161277800000 0.036000000000
|
|
|
|
0.033494600000 0.000000000000 0.000000000000
|
|
0.234726900000 0.000000000000 0.000000000000
|
|
0.813757300000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.100000000000
|
|
|
|
1.000000000000
|
|
|
|
H:6-311++G**
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 1
|
|
6 1
|
|
|
|
33.865000000000 5.094790000000 1.158790000000 0.325840000000 0.102741000000 0.036000000000
|
|
|
|
0.025493800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190373000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.852161000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.750000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
1
|
|
0
|
|
2
|
|
4
|
|
|
|
13.010701000000 1.962257200000 0.444537960000 0.121949620000
|
|
|
|
0.019682158000 0.000000000000
|
|
0.137965240000 0.000000000000
|
|
0.478319350000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
4 1
|
|
|
|
13.010701000000 1.962257200000 0.444537960000 0.121949620000
|
|
|
|
0.019682158000 0.000000000000
|
|
0.137965240000 0.000000000000
|
|
0.478319350000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 1
|
|
5 1
|
|
|
|
34.061341000000 5.123574600000 1.164662600000 0.327230410000 0.103072410000
|
|
|
|
0.006025197800 0.000000000000 0.000000000000
|
|
0.045021094000 0.000000000000 0.000000000000
|
|
0.201897260000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
5 2 1
|
|
|
|
34.061341000000 5.123574600000 1.164662600000 0.327230410000 0.103072410000
|
|
|
|
0.006025197800 0.000000000000 0.000000000000
|
|
0.045021094000 0.000000000000 0.000000000000
|
|
0.201897260000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.407000000000 0.388000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.057000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 3 2 1
|
|
7 3 2 1
|
|
|
|
190.691690000000 28.605532000000 6.509594300000 1.841245500000 0.598537250000 0.213976240000 0.080316286000
|
|
|
|
0.000708151670 0.000000000000 0.000000000000 0.000000000000
|
|
0.005467882700 0.000000000000 0.000000000000 0.000000000000
|
|
0.027966605000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107645380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.292000000000 0.838000000000 0.292000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.062000000000 0.662000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.397000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 3 2 1
|
|
7 3 2 1
|
|
|
|
190.691690000000 28.605532000000 6.509594300000 1.841245500000 0.598537250000 0.213976240000 0.080316286000
|
|
|
|
0.000708151670 0.000000000000 0.000000000000 0.000000000000
|
|
0.005467882700 0.000000000000 0.000000000000 0.000000000000
|
|
0.027966605000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107645380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.292000000000 0.838000000000 0.292000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.062000000000 0.662000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.397000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
4 2
|
|
|
|
13.010701000000 1.962257200000 0.444537960000 0.121949620000
|
|
|
|
0.019682158000 0.000000000000
|
|
0.137965240000 0.000000000000
|
|
0.478319350000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.800000000000 0.117040990500
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
5 2
|
|
|
|
34.061341000000 5.123574600000 1.164662600000 0.327230410000 0.103072410000
|
|
|
|
0.006025197800 0.000000000000 0.000000000000
|
|
0.045021094000 0.000000000000 0.000000000000
|
|
0.201897260000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.800000000000 0.095774129632
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 1
|
|
5 3 1
|
|
|
|
34.061341000000 5.123574600000 1.164662600000 0.327230410000 0.103072410000
|
|
|
|
0.006025197800 0.000000000000 0.000000000000
|
|
0.045021094000 0.000000000000 0.000000000000
|
|
0.201897260000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.407000000000 0.388000000000 0.095774129632
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.057000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 4 2 1
|
|
7 4 2 1
|
|
|
|
190.691690000000 28.605532000000 6.509594300000 1.841245500000 0.598537250000 0.213976240000 0.080316286000
|
|
|
|
0.000708151670 0.000000000000 0.000000000000 0.000000000000
|
|
0.005467882700 0.000000000000 0.000000000000 0.000000000000
|
|
0.027966605000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107645380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.292000000000 0.838000000000 0.292000000000 0.084063199228
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.062000000000 0.662000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.397000000000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 4 2 1
|
|
7 4 2 1
|
|
|
|
190.691690000000 28.605532000000 6.509594300000 1.841245500000 0.598537250000 0.213976240000 0.080316286000
|
|
|
|
0.000708151670 0.000000000000 0.000000000000 0.000000000000
|
|
0.005467882700 0.000000000000 0.000000000000 0.000000000000
|
|
0.027966605000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107645380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.292000000000 0.838000000000 0.292000000000 0.084063199228
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.062000000000 0.662000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.397000000000
|
|
|
|
1.000000000000
|
|
|
|
H:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
1
|
|
0
|
|
2
|
|
4
|
|
|
|
19.238400000000 2.898700000000 0.653500000000 0.177600000000
|
|
|
|
0.032828000000 0.000000000000
|
|
0.231204000000 0.000000000000
|
|
0.817226000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
3 2 1
|
|
|
|
5.115889520000 1.142965280000 0.291661530000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.914964030000 0.986401240000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.172083470000
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 3 2 1
|
|
4 3 2 1
|
|
|
|
8.512827591000 1.873089116600 0.526184269410 0.289739899360
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.372549163500 1.180408446800 0.603822042410
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.809637318900 1.143972605500
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.806306057600
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
5 4 3 2 1
|
|
5 4 3 2 1
|
|
|
|
21.883533630000 4.308910170000 1.182483480000 0.433111330000 0.227635400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.228653280000 1.228568240000 0.516293150000 0.224508160000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.778180640000 1.017710060000 0.527598340000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.896432960000 0.671930940000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.130882650000
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
6 5 4 3 2 1
|
|
6 5 4 3 2 1
|
|
|
|
23.321500000000 4.922970000000 1.775100000000 0.994218000000 0.506054000000 0.236911000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.974580000000 2.052170000000 1.248660000000 0.805545000000 0.347892000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.858160000000 1.710630000000 0.979237000000 0.625366000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.101510000000 1.198110000000 0.572873000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.987800000000 1.231920000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
3.247390000000
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
7 6 5 4 3 2 1
|
|
7 6 5 4 3 2 1
|
|
|
|
19.551000000000 4.723300000000 2.249140000000 1.047360000000 0.530888000000 0.228558000000 0.125743000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.308000000000 4.367180000000 1.772390000000 0.752381000000 0.368305000000 0.197423000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.554170000000 2.354360000000 1.153910000000 0.698252000000 0.408455000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.987250000000 2.220610000000 1.106190000000 0.662869000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.877960000000 1.738700000000 1.031600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.195090000000 1.607830000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
3.229280000000
|
|
|
|
1.000000000000
|
|
|
|
H:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
4 3 2
|
|
|
|
5.115889520000 1.142965280000 0.291661530000 0.112720183830
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.914964030000 0.986401240000 0.285860215120
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.172083470000 0.303820762760
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 2
|
|
5 4 3 2
|
|
|
|
8.512827591000 1.873089116600 0.526184269410 0.289739899360 0.127194360630
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.372549163500 1.180408446800 0.603822042410 0.235512895210
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.809637318900 1.143972605500 0.436654050530
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.806306057600 0.252977877630
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 3 2
|
|
6 5 4 3 2
|
|
|
|
21.883533630000 4.308910170000 1.182483480000 0.433111330000 0.227635400000 0.099710780900
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.228653280000 1.228568240000 0.516293150000 0.224508160000 0.094444585200
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.778180640000 1.017710060000 0.527598340000 0.306503588690
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.896432960000 0.671930940000 0.447953900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.130882650000 0.595627803460
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 4 3 2
|
|
7 6 5 4 3 2
|
|
|
|
23.321500000000 4.922970000000 1.775100000000 0.994218000000 0.506054000000 0.236911000000 0.110911000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.974580000000 2.052170000000 1.248660000000 0.805545000000 0.347892000000 0.196067000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.858160000000 1.710630000000 0.979237000000 0.625366000000 0.233601000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.101510000000 1.198110000000 0.572873000000 0.236155000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.987800000000 1.231920000000 0.796320000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.247390000000 1.034980000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 2
|
|
8 7 6 5 4 3 2
|
|
|
|
19.551000000000 4.723300000000 2.249140000000 1.047360000000 0.530888000000 0.228558000000 0.125743000000 0.069178500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.308000000000 4.367180000000 1.772390000000 0.752381000000 0.368305000000 0.197423000000 0.105825000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.554170000000 2.354360000000 1.153910000000 0.698252000000 0.408455000000 0.206304000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.987250000000 2.220610000000 1.106190000000 0.662869000000 0.359130000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.877960000000 1.738700000000 1.031600000000 0.604586000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.195090000000 1.607830000000 0.845336000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.229280000000 1.165830000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
4 3 2
|
|
|
|
9.335216090000 1.861107040000 0.595124660000 0.264480990000
|
|
|
|
0.646093790000 0.000000000000 0.000000000000
|
|
1.370052410000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.452498210000 1.354038300000 0.595223940000
|
|
|
|
0.132849560000 0.000000000000
|
|
1.452762150000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.581637660000 0.627439600000
|
|
|
|
1.493673970000
|
|
-0.010706900000
|
|
|
|
H:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
4 3 2
|
|
|
|
9.335216090000 1.861107040000 0.595124660000 0.264480990000
|
|
|
|
0.646093790000 0.000000000000 0.000000000000
|
|
1.370052410000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.452498210000 1.354038300000 0.595223940000
|
|
|
|
0.132849560000 0.000000000000
|
|
1.452762150000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.581637660000 0.627439600000
|
|
|
|
1.493673970000
|
|
-0.010706900000
|
|
|
|
H:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 2 1
|
|
4 3 2
|
|
|
|
9.335216090000 1.861107040000 0.595124660000 0.264480990000
|
|
|
|
0.646093790000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.370052410000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.452498210000 1.354038300000 0.595223940000
|
|
|
|
0.132849560000 0.000000000000
|
|
1.452762150000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.581637660000 0.627439600000
|
|
|
|
1.493673970000
|
|
-0.010706900000
|
|
|
|
H:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 3 2 1
|
|
4 3 2 1
|
|
|
|
9.335216090000 1.861107040000 0.595124660000 0.264480990000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.452498210000 1.354038300000 0.595223940000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.581637660000 0.627439600000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.871451030000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
6 4 3 2 1
|
|
|
|
45.314400000000 6.149000000000 1.683930000000 0.957278000000 0.416800000000 0.212610000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.228653280000 1.228568240000 0.516293150000 0.224508160000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.778180640000 1.017710060000 0.527598340000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.896432960000 0.671930940000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.130882650000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
6 4 3 2 1
|
|
|
|
45.314400000000 6.149000000000 1.683930000000 0.957278000000 0.416800000000 0.212610000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.228653280000 1.228568240000 0.516293150000 0.224508160000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.778180640000 1.017710060000 0.527598340000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.896432960000 0.671930940000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.130882650000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
5 4 3
|
|
|
|
9.335216090000 1.861107040000 0.595124660000 0.264480990000 0.099994900000
|
|
|
|
0.646093790000 0.000000000000 0.000000000000 0.000000000000
|
|
1.370052410000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.452498210000 1.354038300000 0.595223940000 0.253726000000
|
|
|
|
0.132849560000 0.000000000000 0.000000000000
|
|
1.452762150000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.581637660000 0.627439600000 0.299998000000
|
|
|
|
1.493673970000 0.000000000000
|
|
-0.010706900000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 3 2
|
|
5 4 3
|
|
|
|
9.335216090000 1.861107040000 0.595124660000 0.264480990000 0.170287000000
|
|
|
|
0.646093790000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.370052410000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.452498210000 1.354038300000 0.595223940000 0.194691000000
|
|
|
|
0.132849560000 0.000000000000 0.000000000000
|
|
1.452762150000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.581637660000 0.627439600000 0.416309000000
|
|
|
|
1.493673970000 0.000000000000
|
|
-0.010706900000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 1
|
|
5 4 3 1
|
|
|
|
9.335216090000 1.861107040000 0.595124660000 0.264480990000 0.170287000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.452498210000 1.354038300000 0.595223940000 0.194691000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.581637660000 0.627439600000 0.416309000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.871451030000
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 2 1
|
|
7 5 4 2 1
|
|
|
|
45.314400000000 6.149000000000 1.683930000000 0.957278000000 0.416800000000 0.212610000000 0.170634000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.228653280000 1.228568240000 0.516293150000 0.224508160000 0.194691000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.778180640000 1.017710060000 0.527598340000 0.254659000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.896432960000 0.671930940000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.130882650000
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
4 3 2
|
|
|
|
9.530249332700 1.917450624600 0.684240491420 0.284132557100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.913323203500 1.262120539800 0.501997758740
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.313532914900 0.712907240240
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 3 2 1
|
|
4 3 2 1
|
|
|
|
9.530249332700 1.917450624600 0.684240491420 0.284132557100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.913323203500 1.262120539800 0.501997758740
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.313532914900 0.712907240240
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.656572613200
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 3 3 2 1
|
|
4 3 3 2 1
|
|
|
|
9.530249332700 1.917450624600 0.684240491420 0.284132557100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.913323203500 1.262120539800 0.501997758740
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.883208393100 1.280170172500 0.525113177700
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.748944843900 1.190088545600
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.475266271400
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 3 4 3 2 1
|
|
4 3 4 3 2 1
|
|
|
|
9.530249332700 1.917450624600 0.684240491420 0.284132557100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.913323203500 1.262120539800 0.501997758740
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.285583640600 2.168908918700 1.008790100000 0.318986282320
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.334503234200 1.561722607700 0.593783365620
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.672238564500 1.160262044200
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.600473085800
|
|
|
|
1.000000000000
|
|
|
|
H:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
3
|
|
0 1 2
|
|
2 2 2
|
|
4 2 2
|
|
|
|
22.068343000000 4.390571200000 1.054078700000 0.271787400000
|
|
|
|
0.053033986000 0.000000000000
|
|
0.394652202200 0.000000000000
|
|
0.917298771200 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.852997900000 0.388103400000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.557993300000 0.329264900000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 1 1
|
|
5 2 1
|
|
|
|
15.675292700000 3.606357800000 1.208001600000 0.472679400000 0.201810000000
|
|
|
|
0.018688600000 0.000000000000 0.000000000000
|
|
0.063167000000 0.000000000000 0.000000000000
|
|
0.120460900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.059248500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.005127200000
|
|
|
|
2.028136500000 0.535873000000
|
|
|
|
1.000000000000
|
|
1.000000000000
|
|
|
|
2.216512400000
|
|
|
|
0.003311600000
|
|
|
|
H:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
3 3 2
|
|
|
|
1.320036000000 0.286540000000 0.081394000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.667161000000 1.251075000000 0.273202000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.604730000000 0.757634000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
3 3 2 1
|
|
3 3 2 1
|
|
|
|
1.747055000000 0.488825000000 0.207674000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.837096000000 2.114191000000 0.702626000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.784914000000 0.617513000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.918725000000
|
|
|
|
1.000000000000
|
|
|
|
H:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 3 2 2
|
|
4 4 3 2 2
|
|
|
|
7.744478000000 2.171468000000 0.462666000000 0.172202000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.094357000000 7.317025000000 1.259771000000 0.544212000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.086886000000 1.146690000000 0.411937000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.250697000000 0.798039000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.069345000000 1.030651000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 3 3 2 1
|
|
4 4 3 3 2 1
|
|
|
|
7.257089000000 2.242991000000 0.854346000000 0.306678000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
22.632735000000 6.794656000000 2.624145000000 0.977704000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.580832000000 1.868623000000 0.740674000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.758818000000 1.313322000000 0.582788000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.525409000000 1.260673000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.510965000000
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pVDZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
3 3 2
|
|
|
|
2.296806000000 0.786685000000 0.156952000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.313952000000 1.654942000000 0.736272000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.661771000000 0.458501000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:cc-pVTZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
3 3 3 2
|
|
3 3 3 2
|
|
|
|
2.017651000000 0.461617000000 0.134659000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.439713000000 1.033185000000 0.371872000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.230339000000 0.702974000000 0.308965000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.867108000000 0.738762000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
H:cc-pVQZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
3 3 3 2 1
|
|
3 3 3 2 1
|
|
|
|
4.503623000000 0.709538000000 0.272816000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.737917000000 1.867394000000 0.705740000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.156094000000 1.672628000000 0.527838000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.077620000000 1.039424000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.260787000000
|
|
|
|
1.000000000000
|
|
|
|
H:cc-pVTZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
4 3
|
|
|
|
61749.739485024344 2.728301699431 0.879262818738 0.205222302257
|
|
|
|
1.008507197254 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.005385903812 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.989376409032 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.997501232079
|
|
|
|
0.782554013190 0.864734895022 0.848080658659
|
|
|
|
0.995335858555 0.000000000100 0.000000000100
|
|
0.000000000100 0.999478069130 0.000000000100
|
|
0.000000000100 0.000000000100 1.002210799403
|
|
|
|
H:cc-pVQZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
4 3
|
|
|
|
14.591371952053 1.121485916006 1.500898046807 0.416351750683
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.091851895862 2.064573349558 0.408978890171
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|