mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
4311 lines
432 KiB
Plaintext
Executable File
4311 lines
432 KiB
Plaintext
Executable File
N:cc-pVDZ
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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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9 4 1
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9046.000000000000 1357.000000000000 309.300000000000 87.730000000000 28.560000000000 10.210000000000 3.838000000000 0.746600000000 0.224800000000
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0.000700000000 -0.000153000000 0.000000000000
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0.005389000000 -0.001208000000 0.000000000000
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0.027406000000 -0.005992000000 0.000000000000
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0.103207000000 -0.024544000000 0.000000000000
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0.278723000000 -0.067459000000 0.000000000000
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0.448540000000 -0.158078000000 0.000000000000
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0.278238000000 -0.121831000000 0.000000000000
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0.015440000000 0.549003000000 0.000000000000
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-0.002864000000 0.578815000000 1.000000000000
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13.550000000000 2.917000000000 0.797300000000 0.218500000000
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0.039919000000 0.000000000000
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0.217169000000 0.000000000000
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0.510319000000 0.000000000000
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0.462214000000 1.000000000000
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0.817000000000
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1.000000000000
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N:cc-pVTZ
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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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10 5 2 1
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11420.000000000000 1712.000000000000 389.300000000000 110.000000000000 35.570000000000 12.540000000000 4.644000000000 1.293000000000 0.511800000000 0.178700000000
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0.000523000000 -0.000115000000 0.000000000000 0.000000000000
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0.004045000000 -0.000895000000 0.000000000000 0.000000000000
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0.020775000000 -0.004624000000 0.000000000000 0.000000000000
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0.080727000000 -0.018528000000 0.000000000000 0.000000000000
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0.233074000000 -0.057339000000 0.000000000000 0.000000000000
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0.433501000000 -0.132076000000 0.000000000000 0.000000000000
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0.347472000000 -0.172510000000 0.000000000000 0.000000000000
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0.041262000000 0.151814000000 1.000000000000 0.000000000000
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-0.008508000000 0.599944000000 0.000000000000 0.000000000000
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0.002384000000 0.387462000000 0.000000000000 1.000000000000
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26.630000000000 5.948000000000 1.742000000000 0.555000000000 0.172500000000
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0.014670000000 0.000000000000 0.000000000000
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0.091764000000 0.000000000000 0.000000000000
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0.298683000000 0.000000000000 0.000000000000
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0.498487000000 1.000000000000 0.000000000000
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0.337023000000 0.000000000000 1.000000000000
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1.654000000000 0.469000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.093000000000
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1.000000000000
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N:cc-pVQZ
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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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12 6 3 2 1
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45840.000000000000 6868.000000000000 1563.000000000000 442.400000000000 144.300000000000 52.180000000000 20.340000000000 8.381000000000 3.529000000000 1.054000000000 0.411800000000 0.155200000000
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0.000092000000 -0.000020000000 0.000000000000 0.000000000000 0.000000000000
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0.000717000000 -0.000159000000 0.000000000000 0.000000000000 0.000000000000
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0.003749000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000
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0.015532000000 -0.003478000000 0.000000000000 0.000000000000 0.000000000000
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0.053146000000 -0.011966000000 0.000000000000 0.000000000000 0.000000000000
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0.146787000000 -0.035388000000 0.000000000000 0.000000000000 0.000000000000
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0.304663000000 -0.080077000000 0.000000000000 0.000000000000 0.000000000000
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0.397684000000 -0.146722000000 0.000000000000 0.000000000000 0.000000000000
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0.217641000000 -0.116360000000 0.000000000000 0.000000000000 0.000000000000
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0.016963000000 0.279919000000 1.000000000000 0.000000000000 0.000000000000
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-0.002745000000 0.585481000000 0.000000000000 1.000000000000 0.000000000000
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0.000953000000 0.284028000000 0.000000000000 0.000000000000 1.000000000000
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49.330000000000 11.370000000000 3.435000000000 1.182000000000 0.417300000000 0.142800000000
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0.005533000000 0.000000000000 0.000000000000 0.000000000000
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0.037962000000 0.000000000000 0.000000000000 0.000000000000
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0.149028000000 0.000000000000 0.000000000000 0.000000000000
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0.348922000000 1.000000000000 0.000000000000 0.000000000000
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0.458972000000 0.000000000000 1.000000000000 0.000000000000
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0.244923000000 0.000000000000 0.000000000000 1.000000000000
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2.837000000000 0.968000000000 0.335000000000
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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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2.027000000000 0.685000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.427000000000
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1.000000000000
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N:cc-pV5Z
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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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14 8 4 3 2 1
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129200.000000000000 19350.000000000000 4404.000000000000 1248.000000000000 408.000000000000 148.200000000000 58.500000000000 24.590000000000 10.810000000000 4.882000000000 2.195000000000 0.871500000000 0.350400000000 0.139700000000
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0.000025000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000197000000 -0.000043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001032000000 -0.000227000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004325000000 -0.000958000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.015380000000 -0.003416000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.046867000000 -0.010667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.120116000000 -0.028279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.245695000000 -0.064020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.361379000000 -0.113932000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.287283000000 -0.146995000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.070171000000 -0.007251000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001831000000 0.366183000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000835000000 0.547908000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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-0.000006000000 0.216645000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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147.000000000000 34.760000000000 11.000000000000 3.995000000000 1.587000000000 0.653300000000 0.268600000000 0.106700000000
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0.000892000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.007082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.032816000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.108209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.248094000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.374513000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.348414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.128340000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.647000000000 1.813000000000 0.707000000000 0.276000000000
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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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2.942000000000 1.204000000000 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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2.511000000000 0.942000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.768000000000
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1.000000000000
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N:cc-pV6Z
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Dunning's correlation consistent basis set
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7
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0 1 2 3 4 5 6
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7 6 5 4 3 2 1
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16 10 5 4 3 2 1
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432300.000000000000 64700.000000000000 14720.000000000000 4170.000000000000 1361.000000000000 491.200000000000 191.600000000000 79.410000000000 34.530000000000 15.580000000000 7.232000000000 3.382000000000 1.369000000000 0.624800000000 0.274700000000 0.119200000000
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0.000005600000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000043500000 -0.000009600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000228900000 -0.000050500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000965000000 -0.000212600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003502200000 -0.000775300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011292100000 -0.002506200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.032612800000 -0.007365300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.083297300000 -0.019301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.179985700000 -0.044717400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.305003500000 -0.086066500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.341159300000 -0.133296300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.177482700000 -0.105965500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.019884100000 0.134667300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.001246600000 0.433940100000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.001040100000 0.452949000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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-0.000126600000 0.134021600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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415.900000000000 98.610000000000 31.920000000000 12.000000000000 4.919000000000 2.148000000000 0.969600000000 0.439900000000 0.197800000000 0.086030000000
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0.000148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001276300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.006702400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.025261700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.075189400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.174015100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.292792100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.348264800000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.255936500000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.069479300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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6.717000000000 2.896000000000 1.249000000000 0.538000000000 0.232000000000
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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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3.829000000000 1.795000000000 0.841000000000 0.394000000000
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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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3.856000000000 1.702000000000 0.751000000000
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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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2.875000000000 1.170000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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2.099000000000
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1.000000000000
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N:cc-pCVDZ
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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 1
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10 5 1
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9046.000000000000 1357.000000000000 309.300000000000 87.730000000000 28.560000000000 10.210000000000 3.838000000000 0.746600000000 0.224800000000 6.233000000000
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0.000700000000 -0.000153000000 0.000000000000 0.000000000000
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0.005389000000 -0.001208000000 0.000000000000 0.000000000000
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0.027406000000 -0.005992000000 0.000000000000 0.000000000000
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0.103207000000 -0.024544000000 0.000000000000 0.000000000000
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0.278723000000 -0.067459000000 0.000000000000 0.000000000000
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0.448540000000 -0.158078000000 0.000000000000 0.000000000000
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0.278238000000 -0.121831000000 0.000000000000 0.000000000000
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0.015440000000 0.549003000000 0.000000000000 0.000000000000
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-0.002864000000 0.578815000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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13.550000000000 2.917000000000 0.797300000000 0.218500000000 19.977000000000
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0.039919000000 0.000000000000 0.000000000000
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0.217169000000 0.000000000000 0.000000000000
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0.510319000000 0.000000000000 0.000000000000
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0.462214000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.817000000000
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1.000000000000
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N:cc-pCVTZ
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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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6 5 3 1
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12 7 3 1
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11420.000000000000 1712.000000000000 389.300000000000 110.000000000000 35.570000000000 12.540000000000 4.644000000000 1.293000000000 0.511800000000 0.178700000000 5.952000000000 16.201000000000
|
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0.000523000000 -0.000115000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004045000000 -0.000895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.020775000000 -0.004624000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.080727000000 -0.018528000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233074000000 -0.057339000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433501000000 -0.132076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347472000000 -0.172510000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041262000000 0.151814000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.008508000000 0.599944000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002384000000 0.387462000000 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
|
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|
|
26.630000000000 5.948000000000 1.742000000000 0.555000000000 0.172500000000 11.871000000000 44.849000000000
|
|
|
|
0.014670000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091764000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298683000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.498487000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.337023000000 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
|
|
|
|
1.654000000000 0.469000000000 14.200000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.093000000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 5 3 1
|
|
15 9 5 3 1
|
|
|
|
45840.000000000000 6868.000000000000 1563.000000000000 442.400000000000 144.300000000000 52.180000000000 20.340000000000 8.381000000000 3.529000000000 1.054000000000 0.411800000000 0.155200000000 9.862000000000 26.627000000000 71.894000000000
|
|
|
|
0.000092000000 -0.000020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000717000000 -0.000159000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003749000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015532000000 -0.003478000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053146000000 -0.011966000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146787000000 -0.035388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304663000000 -0.080077000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.397684000000 -0.146722000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217641000000 -0.116360000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016963000000 0.279919000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002745000000 0.585481000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000953000000 0.284028000000 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
|
|
|
|
49.330000000000 11.370000000000 3.435000000000 1.182000000000 0.417300000000 0.142800000000 11.320000000000 33.349000000000 98.245000000000
|
|
|
|
0.005533000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037962000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.149028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348922000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.458972000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244923000000 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
|
|
|
|
2.837000000000 0.968000000000 0.335000000000 11.828000000000 45.218000000000
|
|
|
|
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
|
|
|
|
2.027000000000 0.685000000000 28.364000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.427000000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 7 5 3 1
|
|
18 12 7 5 3 1
|
|
|
|
129200.000000000000 19350.000000000000 4404.000000000000 1248.000000000000 408.000000000000 148.200000000000 58.500000000000 24.590000000000 10.810000000000 4.882000000000 2.195000000000 0.871500000000 0.350400000000 0.139700000000 12.275000000000 27.827000000000 63.085000000000 143.013000000000
|
|
|
|
0.000025000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000197000000 -0.000043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001032000000 -0.000227000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004325000000 -0.000958000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015380000000 -0.003416000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046867000000 -0.010667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.120116000000 -0.028279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245695000000 -0.064020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361379000000 -0.113932000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287283000000 -0.146995000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070171000000 -0.007251000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001831000000 0.366183000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000835000000 0.547908000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000006000000 0.216645000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
147.000000000000 34.760000000000 11.000000000000 3.995000000000 1.587000000000 0.653300000000 0.268600000000 0.106700000000 10.760000000000 27.180000000000 68.656000000000 173.425000000000
|
|
|
|
0.000892000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032816000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248094000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374513000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.128340000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
4.647000000000 1.813000000000 0.707000000000 0.276000000000 14.053000000000 39.081000000000 108.685000000000
|
|
|
|
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
|
|
|
|
2.942000000000 1.204000000000 0.493000000000 14.357000000000 52.690000000000
|
|
|
|
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
|
|
|
|
2.511000000000 0.942000000000 41.120000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.768000000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 9 7 5 3 1
|
|
21 15 9 7 5 3 1
|
|
|
|
432300.000000000000 64700.000000000000 14720.000000000000 4170.000000000000 1361.000000000000 491.200000000000 191.600000000000 79.410000000000 34.530000000000 15.580000000000 7.232000000000 3.382000000000 1.369000000000 0.624800000000 0.274700000000 0.119200000000 15.926000000000 31.581000000000 62.626000000000 124.187000000000 246.262000000000
|
|
|
|
0.000005600000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000043500000 -0.000009600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000228900000 -0.000050500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000965000000 -0.000212600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003502200000 -0.000775300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011292100000 -0.002506200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032612800000 -0.007365300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083297300000 -0.019301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179985700000 -0.044717400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305003500000 -0.086066500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341159300000 -0.133296300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177482700000 -0.105965500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019884100000 0.134667300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001246600000 0.433940100000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001040100000 0.452949000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000126600000 0.134021600000 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
415.900000000000 98.610000000000 31.920000000000 12.000000000000 4.919000000000 2.148000000000 0.969600000000 0.439900000000 0.197800000000 0.086030000000 11.787000000000 25.790000000000 56.428000000000 123.465000000000 270.142000000000
|
|
|
|
0.000148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001276300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006702400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.025261700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.075189400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.174015100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292792100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348264800000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255936500000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069479300000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.717000000000 2.896000000000 1.249000000000 0.538000000000 0.232000000000 16.539000000000 37.957000000000 87.111000000000 199.920000000000
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
3.829000000000 1.795000000000 0.841000000000 0.394000000000 13.370000000000 37.530000000000 105.346000000000
|
|
|
|
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
|
|
|
|
3.856000000000 1.702000000000 0.751000000000 20.360000000000 67.188000000000
|
|
|
|
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
|
|
|
|
2.875000000000 1.170000000000 52.050000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.099000000000
|
|
|
|
1.000000000000
|
|
|
|
N:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
10 5 2
|
|
|
|
9046.000000000000 1357.000000000000 309.300000000000 87.730000000000 28.560000000000 10.210000000000 3.838000000000 0.746600000000 0.224800000000 0.061240000000
|
|
|
|
0.000700000000 -0.000153000000 0.000000000000 0.000000000000
|
|
0.005389000000 -0.001208000000 0.000000000000 0.000000000000
|
|
0.027406000000 -0.005992000000 0.000000000000 0.000000000000
|
|
0.103207000000 -0.024544000000 0.000000000000 0.000000000000
|
|
0.278723000000 -0.067459000000 0.000000000000 0.000000000000
|
|
0.448540000000 -0.158078000000 0.000000000000 0.000000000000
|
|
0.278238000000 -0.121831000000 0.000000000000 0.000000000000
|
|
0.015440000000 0.549003000000 0.000000000000 0.000000000000
|
|
-0.002864000000 0.578815000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.550000000000 2.917000000000 0.797300000000 0.218500000000 0.056110000000
|
|
|
|
0.039919000000 0.000000000000 0.000000000000
|
|
0.217169000000 0.000000000000 0.000000000000
|
|
0.510319000000 0.000000000000 0.000000000000
|
|
0.462214000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.817000000000 0.230000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 2
|
|
11 6 3 2
|
|
|
|
11420.000000000000 1712.000000000000 389.300000000000 110.000000000000 35.570000000000 12.540000000000 4.644000000000 1.293000000000 0.511800000000 0.178700000000 0.057600000000
|
|
|
|
0.000523000000 -0.000115000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004045000000 -0.000895000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020775000000 -0.004624000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.080727000000 -0.018528000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233074000000 -0.057339000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433501000000 -0.132076000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347472000000 -0.172510000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041262000000 0.151814000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.008508000000 0.599944000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002384000000 0.387462000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26.630000000000 5.948000000000 1.742000000000 0.555000000000 0.172500000000 0.049100000000
|
|
|
|
0.014670000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091764000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298683000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.498487000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.337023000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.654000000000 0.469000000000 0.151000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.093000000000 0.364000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 3 2
|
|
13 7 4 3 2
|
|
|
|
45840.000000000000 6868.000000000000 1563.000000000000 442.400000000000 144.300000000000 52.180000000000 20.340000000000 8.381000000000 3.529000000000 1.054000000000 0.411800000000 0.155200000000 0.054640000000
|
|
|
|
0.000092000000 -0.000020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000717000000 -0.000159000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003749000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015532000000 -0.003478000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053146000000 -0.011966000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146787000000 -0.035388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304663000000 -0.080077000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.397684000000 -0.146722000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217641000000 -0.116360000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016963000000 0.279919000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002745000000 0.585481000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000953000000 0.284028000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
49.330000000000 11.370000000000 3.435000000000 1.182000000000 0.417300000000 0.142800000000 0.044020000000
|
|
|
|
0.005533000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037962000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.149028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348922000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.458972000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.244923000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.837000000000 0.968000000000 0.335000000000 0.111000000000
|
|
|
|
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
|
|
|
|
2.027000000000 0.685000000000 0.245000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.427000000000 0.559000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 4 3 2
|
|
15 9 5 4 3 2
|
|
|
|
129200.000000000000 19350.000000000000 4404.000000000000 1248.000000000000 408.000000000000 148.200000000000 58.500000000000 24.590000000000 10.810000000000 4.882000000000 2.195000000000 0.871500000000 0.350400000000 0.139700000000 0.051800000000
|
|
|
|
0.000025000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000197000000 -0.000043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001032000000 -0.000227000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004325000000 -0.000958000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015380000000 -0.003416000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046867000000 -0.010667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.120116000000 -0.028279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245695000000 -0.064020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361379000000 -0.113932000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287283000000 -0.146995000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070171000000 -0.007251000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001831000000 0.366183000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000835000000 0.547908000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000006000000 0.216645000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
147.000000000000 34.760000000000 11.000000000000 3.995000000000 1.587000000000 0.653300000000 0.268600000000 0.106700000000 0.036900000000
|
|
|
|
0.000892000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032816000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248094000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374513000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.128340000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.647000000000 1.813000000000 0.707000000000 0.276000000000 0.097100000000
|
|
|
|
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
|
|
|
|
2.942000000000 1.204000000000 0.493000000000 0.192000000000
|
|
|
|
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
|
|
|
|
2.511000000000 0.942000000000 0.436000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.768000000000 0.788000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 2
|
|
17 11 6 5 4 3 2
|
|
|
|
432300.000000000000 64700.000000000000 14720.000000000000 4170.000000000000 1361.000000000000 491.200000000000 191.600000000000 79.410000000000 34.530000000000 15.580000000000 7.232000000000 3.382000000000 1.369000000000 0.624800000000 0.274700000000 0.119200000000 0.047140000000
|
|
|
|
0.000005600000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000043500000 -0.000009600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000228900000 -0.000050500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000965000000 -0.000212600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003502200000 -0.000775300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011292100000 -0.002506200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032612800000 -0.007365300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083297300000 -0.019301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179985700000 -0.044717400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305003500000 -0.086066500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341159300000 -0.133296300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177482700000 -0.105965500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019884100000 0.134667300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001246600000 0.433940100000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001040100000 0.452949000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000126600000 0.134021600000 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
|
|
|
|
415.900000000000 98.610000000000 31.920000000000 12.000000000000 4.919000000000 2.148000000000 0.969600000000 0.439900000000 0.197800000000 0.086030000000 0.031500000000
|
|
|
|
0.000148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001276300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006702400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.025261700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.075189400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.174015100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292792100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348264800000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255936500000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.069479300000 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
|
|
|
|
6.717000000000 2.896000000000 1.249000000000 0.538000000000 0.232000000000 0.087400000000
|
|
|
|
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
|
|
|
|
3.829000000000 1.795000000000 0.841000000000 0.394000000000 0.151000000000
|
|
|
|
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
|
|
|
|
3.856000000000 1.702000000000 0.751000000000 0.326000000000
|
|
|
|
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
|
|
|
|
2.875000000000 1.170000000000 0.587000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.099000000000 1.041000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 6 2
|
|
|
|
9046.000000000000 1357.000000000000 309.300000000000 87.730000000000 28.560000000000 10.210000000000 3.838000000000 0.746600000000 0.224800000000 6.233000000000 0.061240000000
|
|
|
|
0.000700000000 -0.000153000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005389000000 -0.001208000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027406000000 -0.005992000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.103207000000 -0.024544000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.278723000000 -0.067459000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.448540000000 -0.158078000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.278238000000 -0.121831000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015440000000 0.549003000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002864000000 0.578815000000 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
|
|
|
|
13.550000000000 2.917000000000 0.797300000000 0.218500000000 19.977000000000 0.056110000000
|
|
|
|
0.039919000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217169000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.510319000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.462214000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.817000000000 0.230000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
13 8 4 2
|
|
|
|
11420.000000000000 1712.000000000000 389.300000000000 110.000000000000 35.570000000000 12.540000000000 4.644000000000 1.293000000000 0.511800000000 0.178700000000 5.952000000000 16.201000000000 0.057600000000
|
|
|
|
0.000523000000 -0.000115000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004045000000 -0.000895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020775000000 -0.004624000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.080727000000 -0.018528000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233074000000 -0.057339000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433501000000 -0.132076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347472000000 -0.172510000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041262000000 0.151814000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.008508000000 0.599944000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002384000000 0.387462000000 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
|
|
|
|
26.630000000000 5.948000000000 1.742000000000 0.555000000000 0.172500000000 11.871000000000 44.849000000000 0.049100000000
|
|
|
|
0.014670000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091764000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298683000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.498487000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.337023000000 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
|
|
|
|
1.654000000000 0.469000000000 14.200000000000 0.151000000000
|
|
|
|
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
|
|
|
|
1.093000000000 0.364000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
16 10 6 4 2
|
|
|
|
45840.000000000000 6868.000000000000 1563.000000000000 442.400000000000 144.300000000000 52.180000000000 20.340000000000 8.381000000000 3.529000000000 1.054000000000 0.411800000000 0.155200000000 9.862000000000 26.627000000000 71.894000000000 0.054640000000
|
|
|
|
0.000092000000 -0.000020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000717000000 -0.000159000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003749000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015532000000 -0.003478000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053146000000 -0.011966000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146787000000 -0.035388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304663000000 -0.080077000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.397684000000 -0.146722000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217641000000 -0.116360000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016963000000 0.279919000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002745000000 0.585481000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000953000000 0.284028000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
49.330000000000 11.370000000000 3.435000000000 1.182000000000 0.417300000000 0.142800000000 11.320000000000 33.349000000000 98.245000000000 0.044020000000
|
|
|
|
0.005533000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037962000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.149028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348922000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.458972000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244923000000 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
|
|
|
|
2.837000000000 0.968000000000 0.335000000000 11.828000000000 45.218000000000 0.111000000000
|
|
|
|
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
|
|
|
|
2.027000000000 0.685000000000 28.364000000000 0.245000000000
|
|
|
|
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
|
|
|
|
1.427000000000 0.559000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
19 13 8 6 4 2
|
|
|
|
129200.000000000000 19350.000000000000 4404.000000000000 1248.000000000000 408.000000000000 148.200000000000 58.500000000000 24.590000000000 10.810000000000 4.882000000000 2.195000000000 0.871500000000 0.350400000000 0.139700000000 12.275000000000 27.827000000000 63.085000000000 143.013000000000 0.051800000000
|
|
|
|
0.000025000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000197000000 -0.000043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001032000000 -0.000227000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004325000000 -0.000958000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015380000000 -0.003416000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046867000000 -0.010667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.120116000000 -0.028279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245695000000 -0.064020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361379000000 -0.113932000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287283000000 -0.146995000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070171000000 -0.007251000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001831000000 0.366183000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000835000000 0.547908000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000006000000 0.216645000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
147.000000000000 34.760000000000 11.000000000000 3.995000000000 1.587000000000 0.653300000000 0.268600000000 0.106700000000 10.760000000000 27.180000000000 68.656000000000 173.425000000000 0.036900000000
|
|
|
|
0.000892000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032816000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248094000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374513000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.128340000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.647000000000 1.813000000000 0.707000000000 0.276000000000 14.053000000000 39.081000000000 108.685000000000 0.097100000000
|
|
|
|
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
|
|
|
|
2.942000000000 1.204000000000 0.493000000000 14.357000000000 52.690000000000 0.192000000000
|
|
|
|
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
|
|
|
|
2.511000000000 0.942000000000 41.120000000000 0.436000000000
|
|
|
|
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
|
|
|
|
1.768000000000 0.788000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
22 16 10 8 6 4 2
|
|
|
|
432300.000000000000 64700.000000000000 14720.000000000000 4170.000000000000 1361.000000000000 491.200000000000 191.600000000000 79.410000000000 34.530000000000 15.580000000000 7.232000000000 3.382000000000 1.369000000000 0.624800000000 0.274700000000 0.119200000000 15.926000000000 31.581000000000 62.626000000000 124.187000000000 246.262000000000 0.047140000000
|
|
|
|
0.000005600000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000043500000 -0.000009600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000228900000 -0.000050500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000965000000 -0.000212600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003502200000 -0.000775300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011292100000 -0.002506200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032612800000 -0.007365300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083297300000 -0.019301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179985700000 -0.044717400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305003500000 -0.086066500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341159300000 -0.133296300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177482700000 -0.105965500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019884100000 0.134667300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001246600000 0.433940100000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001040100000 0.452949000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000126600000 0.134021600000 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
415.900000000000 98.610000000000 31.920000000000 12.000000000000 4.919000000000 2.148000000000 0.969600000000 0.439900000000 0.197800000000 0.086030000000 11.787000000000 25.790000000000 56.428000000000 123.465000000000 270.142000000000 0.031500000000
|
|
|
|
0.000148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001276300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006702400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.025261700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.075189400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.174015100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292792100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348264800000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255936500000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069479300000 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.717000000000 2.896000000000 1.249000000000 0.538000000000 0.232000000000 16.539000000000 37.957000000000 87.111000000000 199.920000000000 0.087400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.829000000000 1.795000000000 0.841000000000 0.394000000000 13.370000000000 37.530000000000 105.346000000000 0.151100000000
|
|
|
|
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
|
|
|
|
3.856000000000 1.702000000000 0.751000000000 20.360000000000 67.188000000000 0.326300000000
|
|
|
|
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
|
|
|
|
2.875000000000 1.170000000000 52.050000000000 0.587200000000
|
|
|
|
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
|
|
|
|
2.099000000000 1.040800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 6 2
|
|
|
|
9046.000000000000 1357.000000000000 309.300000000000 87.730000000000 28.560000000000 10.210000000000 4.320000000000 3.838000000000 0.746600000000 0.224800000000 0.061240000000
|
|
|
|
0.000700000000 0.000000000000 -0.000153000000 0.000000000000 0.000000000000
|
|
0.005389000000 0.000000000000 -0.001208000000 0.000000000000 0.000000000000
|
|
0.027406000000 0.000000000000 -0.005992000000 0.000000000000 0.000000000000
|
|
0.103207000000 0.000000000000 -0.024544000000 0.000000000000 0.000000000000
|
|
0.278723000000 0.000000000000 -0.067459000000 0.000000000000 0.000000000000
|
|
0.448540000000 0.000000000000 -0.158078000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.278238000000 0.000000000000 -0.121831000000 0.000000000000 0.000000000000
|
|
0.015440000000 0.000000000000 0.549003000000 0.000000000000 0.000000000000
|
|
-0.002864000000 0.000000000000 0.578815000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.550000000000 10.239000000000 2.917000000000 0.797300000000 0.218500000000 0.056110000000
|
|
|
|
0.000000000000 0.039919000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.217169000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.510319000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.462214000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.817000000000 0.230000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
13 8 4 2
|
|
|
|
11420.000000000000 1712.000000000000 389.300000000000 110.000000000000 35.570000000000 12.540000000000 11.807000000000 4.733000000000 4.644000000000 1.293000000000 0.511800000000 0.178700000000 0.057600000000
|
|
|
|
0.000000000000 0.000523000000 0.000000000000 0.000000000000 -0.000115000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.004045000000 0.000000000000 0.000000000000 -0.000895000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.020775000000 0.000000000000 0.000000000000 -0.004624000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.080727000000 0.000000000000 0.000000000000 -0.018528000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.233074000000 0.000000000000 0.000000000000 -0.057339000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.433501000000 0.000000000000 0.000000000000 -0.132076000000 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 0.347472000000 0.000000000000 0.000000000000 -0.172510000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.041262000000 0.000000000000 1.000000000000 0.151814000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.008508000000 0.000000000000 0.000000000000 0.599944000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.002384000000 0.000000000000 0.000000000000 0.387462000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
29.818000000000 26.630000000000 7.743000000000 5.948000000000 1.742000000000 0.555000000000 0.172500000000 0.049100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.014670000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.091764000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.298683000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.498487000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.337023000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.352000000000 1.654000000000 0.469000000000 0.151000000000
|
|
|
|
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
|
|
|
|
1.093000000000 0.364000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
16 10 6 4 2
|
|
|
|
45840.000000000000 6868.000000000000 1563.000000000000 442.400000000000 144.300000000000 54.917000000000 52.180000000000 20.735000000000 20.340000000000 8.381000000000 7.829000000000 3.529000000000 1.054000000000 0.411800000000 0.155200000000 0.054640000000
|
|
|
|
0.000000000000 0.000000000000 0.000092000000 0.000000000000 0.000000000000 0.000000000000 -0.000020000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000717000000 0.000000000000 0.000000000000 0.000000000000 -0.000159000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003749000000 0.000000000000 0.000000000000 0.000000000000 -0.000824000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015532000000 0.000000000000 0.000000000000 0.000000000000 -0.003478000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.053146000000 0.000000000000 0.000000000000 0.000000000000 -0.011966000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.146787000000 0.000000000000 0.000000000000 0.000000000000 -0.035388000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.304663000000 0.000000000000 0.000000000000 0.000000000000 -0.080077000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.397684000000 0.000000000000 0.000000000000 0.000000000000 -0.146722000000 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 0.217641000000 0.000000000000 0.000000000000 0.000000000000 -0.116360000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.016963000000 0.000000000000 1.000000000000 0.000000000000 0.279919000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.002745000000 0.000000000000 0.000000000000 1.000000000000 0.585481000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000953000000 0.000000000000 0.000000000000 0.000000000000 0.284028000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
74.185000000000 49.330000000000 25.190000000000 11.370000000000 8.554000000000 3.435000000000 1.182000000000 0.417300000000 0.142800000000 0.044020000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005533000000 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 0.000000000000 0.000000000000 0.037962000000 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 0.000000000000 0.149028000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.348922000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.458972000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.244923000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.167000000000 8.693000000000 2.837000000000 0.968000000000 0.335000000000 0.111000000000
|
|
|
|
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
|
|
|
|
8.972000000000 2.027000000000 0.685000000000 0.245000000000
|
|
|
|
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
|
|
|
|
1.427000000000 0.559000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
19 13 8 6 4 2
|
|
|
|
129200.000000000000 19350.000000000000 4404.000000000000 1248.000000000000 408.000000000000 148.200000000000 106.226000000000 58.500000000000 48.993000000000 24.590000000000 22.596000000000 10.810000000000 10.422000000000 4.882000000000 2.195000000000 0.871500000000 0.350400000000 0.139700000000 0.051800000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000025000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000006000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000197000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000043000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.001032000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000227000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.004325000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000958000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.015380000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003416000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.046867000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.010667000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.120116000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.028279000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.245695000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.064020000000 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
|
|
0.000000000000 0.000000000000 0.000000000000 0.361379000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.113932000000 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 0.000000000000 0.287283000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.146995000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.070171000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.007251000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.001831000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.366183000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000835000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.547908000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.216645000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
147.000000000000 132.544000000000 53.600000000000 34.760000000000 21.676000000000 11.000000000000 8.766000000000 3.995000000000 1.587000000000 0.653300000000 0.268600000000 0.106700000000 0.036900000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000892000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.007082000000 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.032816000000 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.108209000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.248094000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.374513000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.348414000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.128340000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
80.643000000000 29.806000000000 11.016000000000 4.647000000000 1.813000000000 0.707000000000 0.276000000000 0.097100000000
|
|
|
|
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
|
|
|
|
30.752000000000 9.486000000000 2.942000000000 1.204000000000 0.493000000000 0.192000000000
|
|
|
|
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
|
|
|
|
10.835000000000 2.511000000000 0.942000000000 0.436000000000
|
|
|
|
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
|
|
|
|
1.768000000000 0.788000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 5 2
|
|
11 6 2
|
|
|
|
11420.000000000000 1712.000000000000 389.300000000000 110.000000000000 35.570000000000 12.540000000000 4.644000000000 0.511800000000 1.293000000000 0.178700000000 0.057600000000
|
|
|
|
0.000523000000 -0.000115000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004045000000 -0.000895000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020775000000 -0.004624000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.080727000000 -0.018528000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233074000000 -0.057339000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433501000000 -0.132076000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347472000000 -0.172510000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.008508000000 0.599944000000 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
|
|
|
|
26.630000000000 5.948000000000 1.742000000000 0.555000000000 0.172500000000 0.049100000000
|
|
|
|
0.014670000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091764000000 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
|
|
|
|
1.337900000000 0.423700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 3 2
|
|
13 7 3 2
|
|
|
|
45840.000000000000 6868.000000000000 1563.000000000000 442.400000000000 144.300000000000 52.180000000000 20.340000000000 8.381000000000 3.529000000000 1.054000000000 0.411800000000 0.155200000000 0.054640000000
|
|
|
|
0.000092000000 -0.000020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000717000000 -0.000159000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003749000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015532000000 -0.003478000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053146000000 -0.011966000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146787000000 -0.035388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304663000000 -0.080077000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.397684000000 -0.146722000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217641000000 -0.116360000000 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
|
|
|
|
49.330000000000 11.370000000000 3.435000000000 1.182000000000 0.417300000000 0.142800000000 0.044020000000
|
|
|
|
0.005533000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037962000000 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
|
|
|
|
3.052100000000 1.039300000000 0.353900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.349800000000 0.463800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 7 4 3 2
|
|
15 9 4 3 2
|
|
|
|
129200.000000000000 19350.000000000000 4404.000000000000 1248.000000000000 408.000000000000 148.200000000000 58.500000000000 24.590000000000 10.810000000000 4.882000000000 2.195000000000 0.871500000000 0.350400000000 0.139700000000 0.051800000000
|
|
|
|
0.000025000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000197000000 -0.000043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001032000000 -0.000227000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004325000000 -0.000958000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015380000000 -0.003416000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046867000000 -0.010667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.120116000000 -0.028279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245695000000 -0.064020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361379000000 -0.113932000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287283000000 -0.146995000000 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
|
|
|
|
147.000000000000 34.760000000000 11.000000000000 3.995000000000 1.587000000000 0.653300000000 0.268600000000 0.106700000000 0.036900000000
|
|
|
|
0.000892000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032816000000 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
|
|
|
|
5.981700000000 2.205600000000 0.813300000000 0.299900000000
|
|
|
|
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
|
|
|
|
2.472800000000 0.981900000000 0.389900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.397500000000 0.502700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
6 3
|
|
|
|
99.106169000000 18.052312400000 4.885660200000 3.780455900000 0.878496600000 0.285714400000
|
|
|
|
0.154329000000 0.000000000000
|
|
0.535328100000 0.000000000000
|
|
0.444634500000 0.000000000000
|
|
0.000000000000 -0.099967200000
|
|
0.000000000000 0.399512800000
|
|
0.000000000000 0.700115500000
|
|
|
|
3.780455900000 0.878496600000 0.285714400000
|
|
|
|
0.155916300000
|
|
0.607683700000
|
|
0.391957400000
|
|
|
|
N:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
6 3
|
|
|
|
242.766000000000 36.485100000000 7.814490000000 5.425220000000 1.149150000000 0.283205000000
|
|
|
|
0.059865700000 0.000000000000 0.000000000000
|
|
0.352955000000 0.000000000000 0.000000000000
|
|
0.706513000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.413301000000 0.000000000000
|
|
0.000000000000 1.224420000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.425220000000 1.149150000000 0.283205000000
|
|
|
|
0.237972000000 0.000000000000
|
|
0.858953000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 4
|
|
|
|
4173.511460000000 627.457911000000 142.902093000000 40.234329300000 12.820212900000 4.390437000000 11.626361900000 2.716279800000 0.772218400000 0.212031500000
|
|
|
|
0.001834800000 0.000000000000 0.000000000000
|
|
0.013994600000 0.000000000000 0.000000000000
|
|
0.068586600000 0.000000000000 0.000000000000
|
|
0.232240900000 0.000000000000 0.000000000000
|
|
0.469069900000 0.000000000000 0.000000000000
|
|
0.360455200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.114961200000 0.000000000000
|
|
0.000000000000 -0.169117500000 0.000000000000
|
|
0.000000000000 1.145851900000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.626361900000 2.716279800000 0.772218400000 0.212031500000
|
|
|
|
0.067579700000 0.000000000000
|
|
0.323907300000 0.000000000000
|
|
0.740895100000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
11 5
|
|
|
|
6293.480000000000 949.044000000000 218.776000000000 63.691600000000 18.828200000000 2.720230000000 30.633100000000 7.026140000000 2.112050000000 0.684009000000 0.200878000000
|
|
|
|
0.001969800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014961300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073500600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248937000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.602460000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256202000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111906000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.921666000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002569200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
30.633100000000 7.026140000000 2.112050000000 0.684009000000 0.200878000000
|
|
|
|
0.038311900000 0.000000000000 0.000000000000
|
|
0.237403000000 0.000000000000 0.000000000000
|
|
0.817592000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
N:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
10 4 1
|
|
|
|
4173.511460000000 627.457911000000 142.902093000000 40.234329300000 12.820212900000 4.390437000000 11.626361900000 2.716279800000 0.772218400000 0.212031500000
|
|
|
|
0.001834800000 0.000000000000 0.000000000000
|
|
0.013994600000 0.000000000000 0.000000000000
|
|
0.068586600000 0.000000000000 0.000000000000
|
|
0.232240900000 0.000000000000 0.000000000000
|
|
0.469069900000 0.000000000000 0.000000000000
|
|
0.360455200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.114961200000 0.000000000000
|
|
0.000000000000 -0.169117500000 0.000000000000
|
|
0.000000000000 1.145851900000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.626361900000 2.716279800000 0.772218400000 0.212031500000
|
|
|
|
0.067579700000 0.000000000000
|
|
0.323907300000 0.000000000000
|
|
0.740895100000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
N:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
6293.480000000000 949.044000000000 218.776000000000 63.691600000000 18.828200000000 2.720230000000 30.633100000000 7.026140000000 2.112050000000 0.684009000000 0.200878000000
|
|
|
|
0.001969800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014961300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073500600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248937000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.602460000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256202000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111906000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.921666000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002569200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
30.633100000000 7.026140000000 2.112050000000 0.684009000000 0.200878000000
|
|
|
|
0.038311900000 0.000000000000 0.000000000000
|
|
0.237403000000 0.000000000000 0.000000000000
|
|
0.817592000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.913000000000
|
|
|
|
1.000000000000
|
|
|
|
N:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
4173.511000000000 627.457900000000 142.902100000000 40.234330000000 12.820210000000 4.390437000000 11.626358000000 2.716280000000 0.772218000000 0.212031300000 0.063900000000
|
|
|
|
0.001834800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013995000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068587000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232241000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.469070000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.360455000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.114961000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.169118000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.145852000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.626358000000 2.716280000000 0.772218000000 0.212031300000 0.063900000000
|
|
|
|
0.067580000000 0.000000000000 0.000000000000
|
|
0.323907000000 0.000000000000 0.000000000000
|
|
0.740895000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
N:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
12 6 1
|
|
|
|
6293.480000000000 949.044000000000 218.776000000000 63.691600000000 18.828200000000 2.720230000000 30.633100000000 7.026140000000 2.112050000000 0.684009000000 0.200878000000 0.063900000000
|
|
|
|
0.001969700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014961300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073500600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248937000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.602460000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256202000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111906000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.921666000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002569100000 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
|
|
|
|
30.633100000000 7.026140000000 2.112050000000 0.684009000000 0.200878000000 0.063900000000
|
|
|
|
0.038311900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237403000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.817592000000 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
|
|
|
|
0.913000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
7 4 1
|
|
|
|
1712.841585300000 257.648126770000 58.458245853000 16.198367905000 5.005260080900 0.587318565710 0.187645922530
|
|
|
|
-0.005393412531 0.000000000000 0.000000000000
|
|
-0.040221581118 0.000000000000 0.000000000000
|
|
-0.179311449900 0.000000000000 0.000000000000
|
|
-0.463763178230 0.000000000000 0.000000000000
|
|
-0.441714226620 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.571470233000 2.925737287400 0.799277507540 0.219543480340
|
|
|
|
-0.040072398852 0.000000000000
|
|
-0.218070450280 0.000000000000
|
|
-0.512944660490 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
7 4 1
|
|
|
|
1712.841585300000 257.648126770000 58.458245853000 16.198367905000 5.005260080900 0.587318565710 0.187645922530
|
|
|
|
-0.005393412531 0.000000000000 0.000000000000
|
|
-0.040221581118 0.000000000000 0.000000000000
|
|
-0.179311449900 0.000000000000 0.000000000000
|
|
-0.463763178230 0.000000000000 0.000000000000
|
|
-0.441714226620 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.571470233000 2.925737287400 0.799277507540 0.219543480340
|
|
|
|
-0.040072398852 0.000000000000
|
|
-0.218070450280 0.000000000000
|
|
-0.512944660490 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
11 6 2 1
|
|
|
|
19730.800647000000 2957.895874500000 673.221335950000 190.682494940000 62.295441898000 22.654161182000 8.979147742800 3.686300237000 0.846600768050 0.336471337710 0.136476536750
|
|
|
|
0.000218879850 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001696070880 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008795460354 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035359382605 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110957892170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249829725520 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.406238961480 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.243382171760 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
|
|
|
|
49.200380510000 11.346790537000 3.427397241100 1.178552513400 0.416422049720 0.142608260110
|
|
|
|
0.005555241675 0.000000000000 0.000000000000
|
|
0.038052379723 0.000000000000 0.000000000000
|
|
0.149536710290 0.000000000000 0.000000000000
|
|
0.349493052300 0.000000000000 0.000000000000
|
|
0.000000000000 0.458431536970 0.000000000000
|
|
0.000000000000 0.000000000000 0.244287716720
|
|
|
|
1.654000000000 0.469000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.093000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
11 6 2 1
|
|
|
|
19730.800647000000 2957.895874500000 673.221335950000 190.682494940000 62.295441898000 22.654161182000 8.979147742800 3.686300237000 0.846600768050 0.336471337710 0.136476536750
|
|
|
|
0.000218879850 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001696070880 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008795460354 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035359382605 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110957892170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249829725520 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.406238961480 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.243382171760 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
|
|
|
|
49.200380510000 11.346790537000 3.427397241100 1.178552513400 0.416422049720 0.142608260110
|
|
|
|
0.005555241675 0.000000000000 0.000000000000
|
|
0.038052379723 0.000000000000 0.000000000000
|
|
0.149536710290 0.000000000000 0.000000000000
|
|
0.349493052300 0.000000000000 0.000000000000
|
|
0.000000000000 0.458431536970 0.000000000000
|
|
0.000000000000 0.000000000000 0.244287716720
|
|
|
|
1.654000000000 0.469000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.093000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 4 3 2 1
|
|
15 8 3 2 1
|
|
|
|
90726.889209999994 13590.528801000000 3092.988378100000 875.998763620000 285.744699820000 103.119134170000 40.128556777000 16.528095704000 69.390960983000 20.428200596000 7.129258797200 3.132430489300 0.987557787230 0.387657213070 0.149098830750
|
|
|
|
0.000039257887 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000305133165 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001600056045 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006698293731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023690078765 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071455405268 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.176327748760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326775928150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.080052094386 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.782680635380 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
|
|
|
|
150.057426700000 35.491599483000 11.247864223000 4.090030519500 1.622057314600 0.664422615300 0.270997700700 0.106887499840
|
|
|
|
-0.000862161660 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006857127324 0.000000000000 0.000000000000 0.000000000000
|
|
-0.031795688855 0.000000000000 0.000000000000 0.000000000000
|
|
-0.105373968220 0.000000000000 0.000000000000 0.000000000000
|
|
-0.245197080410 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
|
|
|
|
2.837000000000 0.968000000000 0.335000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.027000000000 0.685000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.427000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 4 3 2 1
|
|
15 8 3 2 1
|
|
|
|
90726.889209999994 13590.528801000000 3092.988378100000 875.998763620000 285.744699820000 103.119134170000 40.128556777000 16.528095704000 69.390960983000 20.428200596000 7.129258797200 3.132430489300 0.987557787230 0.387657213070 0.149098830750
|
|
|
|
0.000039257887 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000305133165 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001600056045 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006698293731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023690078765 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071455405268 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.176327748760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326775928150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.080052094386 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.782680635380 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
|
|
|
|
150.057426700000 35.491599483000 11.247864223000 4.090030519500 1.622057314600 0.664422615300 0.270997700700 0.106887499840
|
|
|
|
-0.000862161660 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006857127324 0.000000000000 0.000000000000 0.000000000000
|
|
-0.031795688855 0.000000000000 0.000000000000 0.000000000000
|
|
-0.105373968220 0.000000000000 0.000000000000 0.000000000000
|
|
-0.245197080410 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
|
|
|
|
2.837000000000 0.968000000000 0.335000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.027000000000 0.685000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.427000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 2 2
|
|
8 4 2
|
|
|
|
1712.841585300000 257.648126770000 58.458245853000 16.198367905000 5.005260080900 0.587318565710 0.187645922530 0.096171241529
|
|
|
|
-0.005393412531 0.000000000000 0.000000000000 0.000000000000
|
|
-0.040221581118 0.000000000000 0.000000000000 0.000000000000
|
|
-0.179311449900 0.000000000000 0.000000000000 0.000000000000
|
|
-0.463763178230 0.000000000000 0.000000000000 0.000000000000
|
|
-0.441714226620 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
|
|
|
|
13.571470233000 2.925737287400 0.799277507540 0.219543480340
|
|
|
|
-0.040072398852 0.000000000000
|
|
-0.218070450280 0.000000000000
|
|
-0.512944660490 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.000000000000 0.166977081120
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 3 1
|
|
12 6 3 1
|
|
|
|
19730.800647000000 2957.895874500000 673.221335950000 190.682494940000 62.295441898000 22.654161182000 8.979147742800 3.686300237000 0.846600768050 0.336471337710 0.136476536750 0.068441605847
|
|
|
|
0.000218879850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001696070880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008795460354 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035359382605 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110957892170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249829725520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.406238961480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.243382171760 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
|
|
|
|
49.200380510000 11.346790537000 3.427397241100 1.178552513400 0.416422049720 0.142608260110
|
|
|
|
0.005555241675 0.000000000000 0.000000000000
|
|
0.038052379723 0.000000000000 0.000000000000
|
|
0.149536710290 0.000000000000 0.000000000000
|
|
0.349493052300 0.000000000000 0.000000000000
|
|
0.000000000000 0.458431536970 0.000000000000
|
|
0.000000000000 0.000000000000 0.244287716720
|
|
|
|
1.654000000000 0.469000000000 0.128296420580
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.093000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 3 1
|
|
12 6 3 1
|
|
|
|
19730.800647000000 2957.895874500000 673.221335950000 190.682494940000 62.295441898000 22.654161182000 8.979147742800 3.686300237000 0.846600768050 0.336471337710 0.136476536750 0.068441605847
|
|
|
|
0.000218879850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001696070880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008795460354 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035359382605 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110957892170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249829725520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.406238961480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.243382171760 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
|
|
|
|
49.200380510000 11.346790537000 3.427397241100 1.178552513400 0.416422049720 0.142608260110
|
|
|
|
0.005555241675 0.000000000000 0.000000000000
|
|
0.038052379723 0.000000000000 0.000000000000
|
|
0.149536710290 0.000000000000 0.000000000000
|
|
0.349493052300 0.000000000000 0.000000000000
|
|
0.000000000000 0.458431536970 0.000000000000
|
|
0.000000000000 0.000000000000 0.244287716720
|
|
|
|
1.654000000000 0.469000000000 0.128296420580
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.093000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 4 2 1
|
|
16 8 4 2 1
|
|
|
|
90726.889209999994 13590.528801000000 3092.988378100000 875.998763620000 285.744699820000 103.119134170000 40.128556777000 16.528095704000 69.390960983000 20.428200596000 7.129258797200 3.132430489300 0.987557787230 0.387657213070 0.149098830750 0.062151630318
|
|
|
|
0.000039257887 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000305133165 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001600056045 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006698293731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023690078765 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071455405268 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.176327748760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326775928150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.080052094386 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.782680635380 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
|
|
|
|
150.057426700000 35.491599483000 11.247864223000 4.090030519500 1.622057314600 0.664422615300 0.270997700700 0.106887499840
|
|
|
|
-0.000862161660 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006857127324 0.000000000000 0.000000000000 0.000000000000
|
|
-0.031795688855 0.000000000000 0.000000000000 0.000000000000
|
|
-0.105373968220 0.000000000000 0.000000000000 0.000000000000
|
|
-0.245197080410 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
|
|
|
|
2.837000000000 0.968000000000 0.335000000000 0.108252800100
|
|
|
|
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
|
|
|
|
2.027000000000 0.685000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.427000000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 4 2 1
|
|
16 8 4 2 1
|
|
|
|
90726.889209999994 13590.528801000000 3092.988378100000 875.998763620000 285.744699820000 103.119134170000 40.128556777000 16.528095704000 69.390960983000 20.428200596000 7.129258797200 3.132430489300 0.987557787230 0.387657213070 0.149098830750 0.062151630318
|
|
|
|
0.000039257887 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000305133165 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001600056045 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006698293731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023690078765 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071455405268 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.176327748760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326775928150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.080052094386 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.782680635380 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
|
|
|
|
150.057426700000 35.491599483000 11.247864223000 4.090030519500 1.622057314600 0.664422615300 0.270997700700 0.106887499840
|
|
|
|
-0.000862161660 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006857127324 0.000000000000 0.000000000000 0.000000000000
|
|
-0.031795688855 0.000000000000 0.000000000000 0.000000000000
|
|
-0.105373968220 0.000000000000 0.000000000000 0.000000000000
|
|
-0.245197080410 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
|
|
|
|
2.837000000000 0.968000000000 0.335000000000 0.108252800100
|
|
|
|
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
|
|
|
|
2.027000000000 0.685000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.427000000000
|
|
|
|
1.000000000000
|
|
|
|
N:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 5
|
|
|
|
5909.000000000000 887.500000000000 204.700000000000 59.840000000000 20.000000000000 7.193000000000 2.686000000000 7.193000000000 0.700000000000 0.213300000000
|
|
|
|
0.001190000000 0.000000000000 0.000000000000
|
|
0.009099000000 0.000000000000 0.000000000000
|
|
0.044145000000 0.000000000000 0.000000000000
|
|
0.150464000000 0.000000000000 0.000000000000
|
|
0.356741000000 0.000000000000 0.000000000000
|
|
0.446533000000 0.000000000000 0.000000000000
|
|
0.145603000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.160405000000 0.000000000000
|
|
0.000000000000 1.058215000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26.790000000000 5.956000000000 1.707000000000 0.531400000000 0.165400000000
|
|
|
|
0.018254000000 0.000000000000
|
|
0.116461000000 0.000000000000
|
|
0.390178000000 0.000000000000
|
|
0.637102000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 5 4 2
|
|
7 5 4 2
|
|
|
|
87.686400000000 20.467900000000 7.624360000000 2.344260000000 1.123240000000 0.723539000000 0.327261000000
|
|
|
|
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
|
|
|
|
29.237300000000 8.552990000000 2.533640000000 1.094610000000 0.461104000000
|
|
|
|
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
|
|
|
|
12.327800000000 3.428160000000 1.285370000000 0.477850000000
|
|
|
|
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
|
|
|
|
3.401180000000 1.334730000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 5 3 1
|
|
8 6 5 3 1
|
|
|
|
287.509269470000 64.276030898000 21.681924016000 7.906874319300 2.431967391300 1.222668147400 0.766748273560 0.311588469940
|
|
|
|
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
|
|
|
|
34.965027371000 10.323896648000 2.898158264300 1.407740455500 0.850833865360 0.373532741450
|
|
|
|
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
|
|
|
|
13.908637089000 4.584723253100 2.210184865100 0.837683012090 0.419483756080
|
|
|
|
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
|
|
|
|
3.473066578800 1.558946354800 0.846776382390
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.776406628100
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 1
|
|
8 7 6 5 3 1
|
|
|
|
284.729768330000 61.812130160000 14.133378780000 5.158710760000 2.054915050000 1.137057300000 0.594815280000 0.358606800000
|
|
|
|
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
|
|
|
|
66.749955880000 16.924786440000 5.030349280000 2.821223800000 1.700336200000 0.695073520000 0.349537000000
|
|
|
|
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
|
|
|
|
25.136207520000 8.355224010000 3.362528700000 1.498977080000 0.740931790000 0.469488290000
|
|
|
|
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
|
|
|
|
8.479765090000 3.617357000000 2.495359940000 1.033133990000 0.481533510000
|
|
|
|
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
|
|
|
|
4.185084700000 1.925534880000 0.970773630000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.128191520000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 8 7 6 4 3 1
|
|
10 8 7 6 4 3 1
|
|
|
|
330.814000000000 72.692500000000 18.515300000000 8.569100000000 3.809660000000 2.248340000000 1.312410000000 0.758637000000 0.378879000000 0.175888000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.987000000000 18.749800000000 7.480640000000 3.761240000000 2.075610000000 0.990652000000 0.519429000000 0.311991000000
|
|
|
|
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
|
|
|
|
17.120900000000 5.810520000000 3.550630000000 2.262180000000 1.105370000000 0.568580000000 0.281938000000
|
|
|
|
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
|
|
|
|
10.195600000000 4.611490000000 2.818460000000 1.544330000000 0.895075000000 0.470440000000
|
|
|
|
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
|
|
|
|
5.478920000000 3.053470000000 1.482770000000 0.844875000000
|
|
|
|
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
|
|
|
|
3.904570000000 2.294020000000 1.319300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.487090000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
12 10 8 7 6 4 3 1
|
|
12 10 8 7 6 4 3 1
|
|
|
|
650.814000000000 151.573000000000 55.035400000000 21.429300000000 11.046600000000 6.427930000000 3.547730000000 1.962230000000 1.057900000000 0.580578000000 0.312876000000 0.169991000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.826000000000 28.130800000000 12.321800000000 5.241310000000 3.029210000000 1.610330000000 0.998185000000 0.634616000000 0.360364000000 0.195981000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.788600000000 7.475070000000 3.642890000000 2.197980000000 1.523620000000 0.869999000000 0.441121000000 0.211860000000
|
|
|
|
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
|
|
|
|
14.158800000000 6.401990000000 4.105840000000 2.240790000000 1.181590000000 0.801505000000 0.434201000000
|
|
|
|
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
|
|
|
|
10.622800000000 4.613850000000 2.792740000000 1.854110000000 1.089250000000 0.565926000000
|
|
|
|
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
|
|
|
|
5.751340000000 3.361770000000 1.768920000000 1.090140000000
|
|
|
|
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
|
|
|
|
4.334480000000 2.697770000000 1.598880000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.821430000000
|
|
|
|
1.000000000000
|
|
|
|
N:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 6 5 3
|
|
8 6 5 3
|
|
|
|
87.686400000000 20.467900000000 7.624360000000 2.344260000000 1.123240000000 0.723539000000 0.327261000000 0.103611828110
|
|
|
|
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
|
|
|
|
29.237300000000 8.552990000000 2.533640000000 1.094610000000 0.461104000000 0.169681993890
|
|
|
|
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
|
|
|
|
12.327800000000 3.428160000000 1.285370000000 0.477850000000 0.133499415600
|
|
|
|
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
|
|
|
|
3.401180000000 1.334730000000 0.419760316640
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 4 2
|
|
9 7 6 4 2
|
|
|
|
287.509269470000 64.276030898000 21.681924016000 7.906874319300 2.431967391300 1.222668147400 0.766748273560 0.311588469940 0.101097362260
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
34.965027371000 10.323896648000 2.898158264300 1.407740455500 0.850833865360 0.373532741450 0.148101836740
|
|
|
|
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
|
|
|
|
13.908637089000 4.584723253100 2.210184865100 0.837683012090 0.419483756080 0.134106491390
|
|
|
|
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
|
|
|
|
3.473066578800 1.558946354800 0.846776382390 0.288587433370
|
|
|
|
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
|
|
|
|
1.776406628100 0.599811883050
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 6 4 2
|
|
9 8 7 6 4 2
|
|
|
|
284.729768330000 61.812130160000 14.133378780000 5.158710760000 2.054915050000 1.137057300000 0.594815280000 0.358606800000 0.089848936400
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
66.749955880000 16.924786440000 5.030349280000 2.821223800000 1.700336200000 0.695073520000 0.349537000000 0.114497940900
|
|
|
|
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
|
|
|
|
25.136207520000 8.355224010000 3.362528700000 1.498977080000 0.740931790000 0.469488290000 0.157620134790
|
|
|
|
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
|
|
|
|
8.479765090000 3.617357000000 2.495359940000 1.033133990000 0.481533510000 0.163533892000
|
|
|
|
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
|
|
|
|
4.185084700000 1.925534880000 0.970773630000 0.426561819020
|
|
|
|
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
|
|
|
|
2.128191520000 0.785327263270
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 9 8 7 5 4 2
|
|
11 9 8 7 5 4 2
|
|
|
|
330.814000000000 72.692500000000 18.515300000000 8.569100000000 3.809660000000 2.248340000000 1.312410000000 0.758637000000 0.378879000000 0.175888000000 0.085000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.987000000000 18.749800000000 7.480640000000 3.761240000000 2.075610000000 0.990652000000 0.519429000000 0.311991000000 0.110000000000
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
17.120900000000 5.810520000000 3.550630000000 2.262180000000 1.105370000000 0.568580000000 0.281938000000 0.110000000000
|
|
|
|
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
|
|
|
|
10.195600000000 4.611490000000 2.818460000000 1.544330000000 0.895075000000 0.470440000000 0.200000000000
|
|
|
|
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
|
|
|
|
5.478920000000 3.053470000000 1.482770000000 0.844875000000 0.347391000000
|
|
|
|
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
|
|
|
|
3.904570000000 2.294020000000 1.319300000000 0.649339000000
|
|
|
|
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
|
|
|
|
2.487090000000 1.108860000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 11 9 8 7 5 4 2
|
|
13 11 9 8 7 5 4 2
|
|
|
|
650.814000000000 151.573000000000 55.035400000000 21.429300000000 11.046600000000 6.427930000000 3.547730000000 1.962230000000 1.057900000000 0.580578000000 0.312876000000 0.169991000000 0.092359100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.826000000000 28.130800000000 12.321800000000 5.241310000000 3.029210000000 1.610330000000 0.998185000000 0.634616000000 0.360364000000 0.195981000000 0.106583000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.788600000000 7.475070000000 3.642890000000 2.197980000000 1.523620000000 0.869999000000 0.441121000000 0.211860000000 0.101751000000
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
14.158800000000 6.401990000000 4.105840000000 2.240790000000 1.181590000000 0.801505000000 0.434201000000 0.209670000000
|
|
|
|
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
|
|
|
|
10.622800000000 4.613850000000 2.792740000000 1.854110000000 1.089250000000 0.565926000000 0.290130000000
|
|
|
|
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
|
|
|
|
5.751340000000 3.361770000000 1.768920000000 1.090140000000 0.536158000000
|
|
|
|
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
|
|
|
|
4.334480000000 2.697770000000 1.598880000000 0.845763000000
|
|
|
|
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
|
|
|
|
2.821430000000 1.402190000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
11 8 6 3
|
|
11 8 6 3
|
|
|
|
87.686400000000 20.467900000000 7.624360000000 2.344260000000 1.123240000000 0.723539000000 0.327261000000 418.200000000000 40.222000000000 11.690000000000 0.103611828110
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
29.237300000000 8.552990000000 2.533640000000 1.094610000000 0.461104000000 73.675600000000 15.481500000000 0.169681993890
|
|
|
|
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
|
|
|
|
12.327800000000 3.428160000000 1.285370000000 0.477850000000 28.200200000000 0.133499415600
|
|
|
|
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
|
|
|
|
3.401180000000 1.334730000000 0.419760316640
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 10 8 5 2
|
|
13 10 8 5 2
|
|
|
|
287.509269470000 64.276030898000 21.681924016000 7.906874319300 2.431967391300 1.222668147400 0.766748273560 0.311588469940 592.590000000000 130.932000000000 34.595400000000 3.852820000000 0.101097362260
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.965027371000 10.323896648000 2.898158264300 1.407740455500 0.850833865360 0.373532741450 85.576000000000 20.110600000000 4.315260000000 0.148101836740
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.908637089000 4.584723253100 2.210184865100 0.837683012090 0.419483756080 33.815700000000 7.884340000000 0.134106491390
|
|
|
|
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
|
|
|
|
3.473066578800 1.558946354800 0.846776382390 9.554070000000 0.288587433370
|
|
|
|
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
|
|
|
|
1.776406628100 0.599811883050
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 12 10 8 5 2
|
|
13 12 10 8 5 2
|
|
|
|
284.729768330000 61.812130160000 14.133378780000 5.158710760000 2.054915050000 1.137057300000 0.594815280000 0.358606800000 927.787000000000 101.890000000000 40.782500000000 7.504970000000 0.089848936374
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.749955880000 16.924786440000 5.030349280000 2.821223800000 1.700336200000 0.695073520000 0.349537000000 280.702000000000 129.631000000000 36.204900000000 9.084660000000 0.114497940900
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
25.136207520000 8.355224010000 3.362528700000 1.498977080000 0.740931790000 0.469488290000 98.418600000000 39.581100000000 9.148830000000 0.157620134790
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.479765090000 3.617357000000 2.495359940000 1.033133990000 0.481533510000 31.349700000000 14.646300000000 0.163533892000
|
|
|
|
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
|
|
|
|
4.185084700000 1.925534880000 0.970773630000 10.765400000000 0.426561819020
|
|
|
|
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
|
|
|
|
2.128191520000 0.785327263270
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
15 13 12 10 7 5 2
|
|
15 13 12 10 7 5 2
|
|
|
|
330.814000000000 72.692500000000 18.515300000000 8.569100000000 3.809660000000 2.248340000000 1.312410000000 0.758637000000 0.378879000000 0.175888000000 1521.170000000000 139.273000000000 36.170800000000 11.697800000000 0.085000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.987000000000 18.749800000000 7.480640000000 3.761240000000 2.075610000000 0.990652000000 0.519429000000 0.311991000000 189.331000000000 39.554000000000 11.866300000000 4.939370000000 0.110000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.120900000000 5.810520000000 3.550630000000 2.262180000000 1.105370000000 0.568580000000 0.281938000000 118.191000000000 58.618100000000 33.048200000000 10.918900000000 0.110000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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
|
|
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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.195600000000 4.611490000000 2.818460000000 1.544330000000 0.895075000000 0.470440000000 61.934100000000 34.256800000000 17.115300000000 0.200000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.478920000000 3.053470000000 1.482770000000 0.844875000000 26.507100000000 12.609900000000 0.347391000000
|
|
|
|
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
|
|
|
|
3.904570000000 2.294020000000 1.319300000000 13.025000000000 0.649339000000
|
|
|
|
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
|
|
|
|
2.487090000000 1.108860000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
8 6 5 3
|
|
|
|
291.183942570000 62.030532380000 21.981132290000 9.067115340000 3.606548480000 1.372844740000 0.637090850000 0.269072310000
|
|
|
|
0.565330840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.374909320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.282940120000 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
|
|
|
|
34.121691970000 8.669270850000 3.969584440000 1.675690270000 0.697694010000 0.335825440000
|
|
|
|
1.037393500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.988791180000 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
|
|
|
|
12.727173400000 5.029166110000 2.091250250000 0.859020430000 0.350684790000
|
|
|
|
0.536362570000 0.000000000000 0.000000000000 0.000000000000
|
|
1.312474490000 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
|
|
|
|
3.468653690000 1.668650420000 0.809476000000
|
|
|
|
0.903540510000
|
|
1.655627250000
|
|
0.249846380000
|
|
|
|
N:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
8 6 5 3
|
|
|
|
291.183942570000 62.030532380000 21.981132290000 9.067115340000 3.606548480000 1.372844740000 0.637090850000 0.269072310000
|
|
|
|
0.565330840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.374909320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.282940120000 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
|
|
|
|
34.121691970000 8.669270850000 3.969584440000 1.675690270000 0.697694010000 0.335825440000
|
|
|
|
1.037393500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.988791180000 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
|
|
|
|
12.727173400000 5.029166110000 2.091250250000 0.859020430000 0.350684790000
|
|
|
|
0.536362570000 0.000000000000 0.000000000000 0.000000000000
|
|
1.312474490000 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
|
|
|
|
3.468653690000 1.668650420000 0.809476000000
|
|
|
|
0.903540510000
|
|
1.655627250000
|
|
0.249846380000
|
|
|
|
N:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 4 3 1
|
|
8 6 5 3 1
|
|
|
|
291.183942570000 62.030532380000 21.981132290000 9.067115340000 3.606548480000 1.372844740000 0.637090850000 0.269072310000
|
|
|
|
0.565330840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.374909320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.282940120000 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
|
|
|
|
34.121691970000 8.669270850000 3.969584440000 1.675690270000 0.697694010000 0.335825440000
|
|
|
|
1.037393500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.988791180000 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
|
|
|
|
12.727173400000 5.029166110000 2.091250250000 0.859020430000 0.350684790000
|
|
|
|
0.536362570000 0.000000000000 0.000000000000 0.000000000000
|
|
1.312474490000 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
|
|
|
|
3.468653690000 1.668650420000 0.809476000000
|
|
|
|
0.903540510000 0.000000000000 0.000000000000
|
|
0.000000000000 1.655627250000 0.000000000000
|
|
0.000000000000 0.000000000000 0.249846380000
|
|
|
|
1.781314150000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 4 3 1
|
|
8 6 5 3 1
|
|
|
|
291.183942570000 62.030532380000 21.981132290000 9.067115340000 3.606548480000 1.372844740000 0.637090850000 0.269072310000
|
|
|
|
0.565330840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.374909320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.282940120000 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
|
|
|
|
34.121691970000 8.669270850000 3.969584440000 1.675690270000 0.697694010000 0.335825440000
|
|
|
|
1.037393500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.988791180000 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
|
|
|
|
12.727173400000 5.029166110000 2.091250250000 0.859020430000 0.350684790000
|
|
|
|
0.536362570000 0.000000000000 0.000000000000 0.000000000000
|
|
1.312474490000 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
|
|
|
|
3.468653690000 1.668650420000 0.809476000000
|
|
|
|
0.903540510000 0.000000000000 0.000000000000
|
|
0.000000000000 1.655627250000 0.000000000000
|
|
0.000000000000 0.000000000000 0.249846380000
|
|
|
|
1.781314150000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
270.160000000000 65.565500000000 26.158100000000 12.153900000000 2.938990000000 1.742770000000 0.970756000000 0.431318000000 0.265722000000
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
75.013700000000 20.646000000000 8.502890000000 3.518960000000 2.174040000000 0.852831000000 0.453657000000 0.323403000000
|
|
|
|
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
|
|
|
|
21.114600000000 7.100010000000 3.575920000000 2.046430000000 1.252450000000 0.631629000000 0.311297000000
|
|
|
|
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
|
|
|
|
8.479765090000 3.617357000000 2.495359940000 1.033133990000 0.481533510000
|
|
|
|
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
|
|
|
|
4.185084700000 1.925534880000 0.970773630000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.128191520000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
270.160000000000 65.565500000000 26.158100000000 12.153900000000 2.938990000000 1.742770000000 0.970756000000 0.431318000000 0.265722000000
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
75.013700000000 20.646000000000 8.502890000000 3.518960000000 2.174040000000 0.852831000000 0.453657000000 0.323403000000
|
|
|
|
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
|
|
|
|
21.114600000000 7.100010000000 3.575920000000 2.046430000000 1.252450000000 0.631629000000 0.311297000000
|
|
|
|
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
|
|
|
|
8.479765090000 3.617357000000 2.495359940000 1.033133990000 0.481533510000
|
|
|
|
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
|
|
|
|
4.185084700000 1.925534880000 0.970773630000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.128191520000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 5 2
|
|
9 7 6 4
|
|
|
|
291.183942570000 62.030532380000 21.981132290000 9.067115340000 3.606548480000 1.372844740000 0.637090850000 0.269072310000 0.147280000000
|
|
|
|
0.565330840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.374909320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.282940120000 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
|
|
|
|
34.121691970000 8.669270850000 3.969584440000 1.675690270000 0.697694010000 0.335825440000 0.211689000000
|
|
|
|
1.037393500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.988791180000 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
|
|
|
|
12.727173400000 5.029166110000 2.091250250000 0.859020430000 0.350684790000 0.171720000000
|
|
|
|
0.536362570000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.312474490000 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
|
|
|
|
3.468653690000 1.668650420000 0.809476000000 0.432075000000
|
|
|
|
0.903540510000 0.000000000000
|
|
1.655627250000 0.000000000000
|
|
0.249846380000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 1
|
|
9 7 6 4 1
|
|
|
|
291.183942570000 62.030532380000 21.981132290000 9.067115340000 3.606548480000 1.372844740000 0.637090850000 0.269072310000 0.117930000000
|
|
|
|
0.565330840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.374909320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.282940120000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
34.121691970000 8.669270850000 3.969584440000 1.675690270000 0.697694010000 0.335825440000 0.210229000000
|
|
|
|
1.037393500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.988791180000 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
|
|
|
|
12.727173400000 5.029166110000 2.091250250000 0.859020430000 0.350684790000 0.139219000000
|
|
|
|
0.536362570000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.312474490000 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
|
|
|
|
3.468653690000 1.668650420000 0.809476000000 0.290095000000
|
|
|
|
0.903540510000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.655627250000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.249846380000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.781314150000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 1
|
|
9 7 6 4 1
|
|
|
|
291.183942570000 62.030532380000 21.981132290000 9.067115340000 3.606548480000 1.372844740000 0.637090850000 0.269072310000 0.117930000000
|
|
|
|
0.565330840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.374909320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.282940120000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
34.121691970000 8.669270850000 3.969584440000 1.675690270000 0.697694010000 0.335825440000 0.210229000000
|
|
|
|
1.037393500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.988791180000 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
|
|
|
|
12.727173400000 5.029166110000 2.091250250000 0.859020430000 0.350684790000 0.139219000000
|
|
|
|
0.536362570000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.312474490000 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
|
|
|
|
3.468653690000 1.668650420000 0.809476000000 0.290095000000
|
|
|
|
0.903540510000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.655627250000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.249846380000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.781314150000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 8 6 3 1
|
|
10 9 8 6 3 1
|
|
|
|
270.160000000000 65.565500000000 26.158100000000 12.153900000000 2.938990000000 1.742770000000 0.970756000000 0.431318000000 0.265722000000 0.144423000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
75.013700000000 20.646000000000 8.502890000000 3.518960000000 2.174040000000 0.852831000000 0.453657000000 0.323403000000 0.171265000000
|
|
|
|
1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000 0.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
21.114600000000 7.100010000000 3.575920000000 2.046430000000 1.252450000000 0.631629000000 0.311297000000 0.210983000000
|
|
|
|
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
|
|
|
|
8.479765090000 3.617357000000 2.495359940000 1.033133990000 0.481533510000 0.248565000000
|
|
|
|
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
|
|
|
|
4.185084700000 1.925534880000 0.970773630000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.128191520000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 7 5 2
|
|
10 7 5 2
|
|
|
|
1102.862245300000 370.980411530000 136.735559380000 50.755871924000 20.535656095000 7.831873718400 3.478406385500 1.455285660300 0.630689890710 0.272765964830
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
93.540954073000 29.524019527000 10.917502987000 4.344928899100 1.821691264000 0.757924244940 0.282414690330
|
|
|
|
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
|
|
|
|
16.419378926000 5.010404938500 1.979397188400 0.784957715180 0.289540659630
|
|
|
|
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
|
|
|
|
1.793542398430 0.608542398430
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
10 7 5 2 1
|
|
|
|
1102.862245300000 370.980411530000 136.735559380000 50.755871924000 20.535656095000 7.831873718400 3.478406385500 1.455285660300 0.630689890710 0.272765964830
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
93.540954073000 29.524019527000 10.917502987000 4.344928899100 1.821691264000 0.757924244940 0.282414690330
|
|
|
|
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
|
|
|
|
16.419378926000 5.010404938500 1.979397188400 0.784957715180 0.289540659630
|
|
|
|
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
|
|
|
|
1.793542398430 0.608542398430
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.232542398430
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 7 5 3 2 1
|
|
10 7 5 3 2 1
|
|
|
|
1102.862245300000 370.980411530000 136.735559380000 50.755871924000 20.535656095000 7.831873718400 3.478406385500 1.455285660300 0.630689890710 0.272765964830
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
93.540954073000 29.524019527000 10.917502987000 4.344928899100 1.821691264000 0.757924244940 0.282414690330
|
|
|
|
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
|
|
|
|
16.419378926000 5.010404938500 1.979397188400 0.784957715180 0.289540659630
|
|
|
|
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
|
|
|
|
2.986000000000 1.117000000000 0.484000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.176000000000 0.834000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.576000000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 7 5 4 3 2 1
|
|
10 7 5 4 3 2 1
|
|
|
|
1102.862245300000 370.980411530000 136.735559380000 50.755871924000 20.535656095000 7.831873718400 3.478406385500 1.455285660300 0.630689890710 0.272765964830
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
93.540954073000 29.524019527000 10.917502987000 4.344928899100 1.821691264000 0.757924244940 0.282414690330
|
|
|
|
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
|
|
|
|
16.419378926000 5.010404938500 1.979397188400 0.784957715180 0.289540659630
|
|
|
|
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
|
|
|
|
4.770200000000 1.936200000000 0.830200000000 0.399200000000
|
|
|
|
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
|
|
|
|
3.065200000000 1.327200000000 0.616200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.634200000000 1.065200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.891200000000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 4 2 1
|
|
14 10 6 2 1
|
|
|
|
502.860849200000 209.965004600000 92.434008900000 42.817583500000 20.817615400000 10.591289400000 5.618654300000 3.095268900000 1.762488500000 1.031973700000 0.617835200000 0.375934300000 0.231008300000 0.142422400000
|
|
|
|
0.179486621100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163949149800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.552979718000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.585821039800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.531926244600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.094798946400 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
44.607497200000 22.523067100000 11.372330300000 5.742134400000 2.899338400000 1.463948600000 0.739186100000 0.373235100000 0.188456700000 0.095157100000
|
|
|
|
0.515301300100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193833475000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.810421834100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.200273824900 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
|
|
|
|
46.844040600000 14.882456100000 5.343706600000 2.115419900000 0.892321800000 0.384804300000
|
|
|
|
0.039944270800 0.000000000000 0.000000000000 0.000000000000
|
|
0.272164759100 0.000000000000 0.000000000000 0.000000000000
|
|
0.961421239200 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
|
|
|
|
2.422978800000 0.833544100000
|
|
|
|
0.692229390900 0.000000000000
|
|
0.000000000000 0.721677539000
|
|
|
|
1.458679100000
|
|
|
|
1.000000000000
|
|
|
|
N:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 1 1
|
|
12 5 4 2 1
|
|
|
|
2542.940178500000 1029.547294600000 424.905354600000 178.457370800000 76.136274200000 32.933865300000 14.415543600000 6.371889100000 2.838174200000 1.271179300000 0.571240700000 0.256988700000
|
|
|
|
0.090466800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.145567500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.459409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.139285900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.179589100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.760430500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283745100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.170264200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.050447200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.663458800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.411655900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.048916700000
|
|
|
|
17.897599000000 6.534631900000 2.352364500000 0.839737700000 0.298933500000
|
|
|
|
-0.033065600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.052582400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001705800000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.012296000000
|
|
|
|
7.690987000000 2.304497200000 0.840398700000 0.330379700000
|
|
|
|
0.003582000000 0.000000000000 0.000000000000
|
|
0.018040300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019444100000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000236100000
|
|
|
|
2.333107600000 0.844613700000
|
|
|
|
0.006724800000
|
|
0.005442700000
|
|
|
|
1.403770000000
|
|
|
|
-0.002305100000
|
|
|
|
N:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 1
|
|
4 5 4 3 1
|
|
|
|
9.674522000000 2.651372000000 0.726628000000 0.091449000000
|
|
|
|
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
|
|
|
|
3.015942000000 1.431573000000 0.679523000000 0.322548000000 0.115183000000
|
|
|
|
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
|
|
|
|
6.973227000000 3.588066000000 1.846235000000 0.422464000000
|
|
|
|
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
|
|
|
|
4.092837000000 1.397681000000 0.510986000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.484177000000
|
|
|
|
1.000000000000
|
|
|
|
N:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 2
|
|
4 5 4 3 2
|
|
|
|
5.847742000000 2.000155000000 0.494138000000 0.086385000000
|
|
|
|
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
|
|
|
|
4.446368000000 1.454894000000 0.885087000000 0.258035000000 0.073452000000
|
|
|
|
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
|
|
|
|
7.983611000000 3.426808000000 0.790844000000 0.239599000000
|
|
|
|
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
|
|
|
|
5.404035000000 2.024177000000 0.729071000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.528677000000 0.950539000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 5 4 3 2 1
|
|
4 5 4 3 2 1
|
|
|
|
2.722026000000 0.697534000000 0.230143000000 0.082178000000
|
|
|
|
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
|
|
|
|
5.121619000000 1.751644000000 0.624364000000 0.213400000000 0.086781000000
|
|
|
|
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
|
|
|
|
7.494220000000 1.439989000000 0.501047000000 0.164994000000
|
|
|
|
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
|
|
|
|
4.926743000000 1.025181000000 0.366896000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.005374000000 0.954639000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.731607000000
|
|
|
|
1.000000000000
|
|
|
|
N:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
4 5 4 3 3 2 1
|
|
4 5 4 3 3 2 1
|
|
|
|
6.323282000000 1.393963000000 0.530900000000 0.209162000000
|
|
|
|
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
|
|
|
|
6.613928000000 2.643998000000 1.004026000000 0.436875000000 0.159639000000
|
|
|
|
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
|
|
|
|
13.517160000000 6.959399000000 3.091394000000 1.119820000000
|
|
|
|
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
|
|
|
|
7.060014000000 1.802390000000 0.738473000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.019491000000 1.404119000000 0.134828000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.455251000000 0.527568000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.941471000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pVDZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 1
|
|
4 4 4 3 1
|
|
|
|
8.237646000000 1.935275000000 0.591769000000 0.119403000000
|
|
|
|
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
|
|
|
|
3.169808000000 0.831294000000 0.258123000000 0.105948000000
|
|
|
|
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
|
|
|
|
7.581668000000 2.691946000000 0.893183000000 0.242312000000
|
|
|
|
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
|
|
|
|
3.959636000000 1.325352000000 0.469315000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.404060000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pVTZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 2
|
|
4 4 4 3 2
|
|
|
|
2.514253000000 0.619546000000 0.236877000000 0.082795000000
|
|
|
|
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
|
|
|
|
5.143385000000 1.768039000000 0.652798000000 0.235068000000
|
|
|
|
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
|
|
|
|
8.441755000000 2.035156000000 0.530865000000 0.165673000000
|
|
|
|
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
|
|
|
|
5.758640000000 3.462128000000 0.700870000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.458228000000 0.911472000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
N:cc-pVQZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 4 3 2 1
|
|
4 4 4 3 2 1
|
|
|
|
3.313922000000 1.466122000000 0.529794000000 0.211724000000
|
|
|
|
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
|
|
|
|
5.990436000000 2.505892000000 1.002772000000 0.403558000000
|
|
|
|
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
|
|
|
|
19.037211000000 3.307766000000 1.440195000000 0.449804000000
|
|
|
|
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
|
|
|
|
6.017928000000 1.472914000000 0.595844000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.906213000000 0.934228000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.647585000000
|
|
|
|
1.000000000000
|
|
|
|
N:cc-pVTZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
10 6 4 1
|
|
10 7 5 2
|
|
|
|
589.971544493076 853.214652584526 33.544396470523 116.517995510058 43.338503425805 12.481478228944 3.090034540787 1.488907478304 0.556828875617 0.520020874239
|
|
|
|
0.999428365826 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000071688034 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999925377176 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000307437113 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000324185941 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000171591564 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000939399450 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000300765352 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.001141425982 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999840658908
|
|
|
|
82.827871761187 34.245787716475 9.925116561573 2.138226978018 1.412085622749 0.768184037993 0.199694539155
|
|
|
|
0.999498114811 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999826148344 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000203992943 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999967911609 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999976168497 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000390788234
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
35.250912040321 3.700279555756 2.498971195078 0.846661356643 0.389647207036
|
|
|
|
1.000728960177 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000261308972 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000284403224 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000010551884
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
0.901885272177 0.602530556285
|
|
|
|
0.999697225701
|
|
0.000000000100
|
|
|
|
N:cc-pVQZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
10 7 3 1
|
|
10 7 5 2
|
|
|
|
1092.218062250073 407.865318459710 132.599243876777 54.402996902591 19.844135574247 7.693112787607 3.447242450129 1.465063557923 0.622380440893 0.267428111478
|
|
|
|
1.000085468253 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999981447749 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000036634314 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000049714210 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000017619929 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000013920045 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999988383650 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000013455453 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999997794016 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000007549385
|
|
|
|
101.204180067634 28.539738605372 11.413482743971 4.294367283856 1.834934598919 0.754410859244 0.287349242465
|
|
|
|
0.999973895097 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000026499100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000122530306 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000064238020 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000000648261 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000026181700 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000019661020
|
|
|
|
15.296380431141 4.859769938026 1.706516929072 0.785006632669 0.286160761258
|
|
|
|
0.999995461348 0.000000000845 0.000000000866
|
|
0.000000000867 1.000005223409 0.000000000883
|
|
0.000000000924 0.000000000957 1.000061718640
|
|
0.000000000799 0.000000000796 0.000000000940
|
|
0.000000001056 0.000000000743 0.000000001088
|
|
|
|
1.832664646282 0.608919915426
|
|
|
|
1.000032278561
|
|
0.000000000867
|
|
|