mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
5554 lines
697 KiB
Plaintext
Executable File
5554 lines
697 KiB
Plaintext
Executable File
Cl: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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4 3 1
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12 8 1
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127900.000000000000 19170.000000000000 4363.000000000000 1236.000000000000 403.600000000000 145.700000000000 56.810000000000 23.230000000000 6.644000000000 2.575000000000 0.537100000000 0.193800000000
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0.000241150000 -0.000067890000 0.000020500000 0.000000000000
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0.001870950000 -0.000521840000 0.000158300000 0.000000000000
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0.009708270000 -0.002765130000 0.000833640000 0.000000000000
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0.039315300000 -0.011153700000 0.003398800000 0.000000000000
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0.125932000000 -0.038591900000 0.011673800000 0.000000000000
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0.299341000000 -0.099484800000 0.030962200000 0.000000000000
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0.421886000000 -0.201392000000 0.062953300000 0.000000000000
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0.237201000000 -0.130313000000 0.046025700000 0.000000000000
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0.019153100000 0.509443000000 -0.219312000000 0.000000000000
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-0.003347920000 0.610725000000 -0.408773000000 0.000000000000
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0.000929880000 0.042154900000 0.638465000000 0.000000000000
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-0.000396380000 -0.009234270000 0.562362000000 1.000000000000
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417.600000000000 98.330000000000 31.040000000000 11.190000000000 4.249000000000 1.624000000000 0.532200000000 0.162000000000
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0.005259820000 -0.001435700000 0.000000000000
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0.039833200000 -0.010779600000 0.000000000000
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0.164655000000 -0.047007500000 0.000000000000
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0.387322000000 -0.111030000000 0.000000000000
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0.457072000000 -0.153275000000 0.000000000000
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0.151636000000 0.089460900000 0.000000000000
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0.001816150000 0.579444000000 0.000000000000
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0.001882960000 0.483272000000 1.000000000000
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0.600000000000
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1.000000000000
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Cl: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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5 4 2 1
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15 9 2 1
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456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 6.334000000000 2.694000000000 0.976800000000 0.431300000000 0.162500000000
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0.000049300000 -0.000013830000 0.000004190000 0.000000000000 0.000000000000
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0.000383030000 -0.000107280000 0.000032440000 0.000000000000 0.000000000000
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0.002008540000 -0.000565080000 0.000171110000 0.000000000000 0.000000000000
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0.008385580000 -0.002361350000 0.000714180000 0.000000000000 0.000000000000
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0.029470300000 -0.008458860000 0.002567050000 0.000000000000 0.000000000000
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0.087832500000 -0.025963800000 0.007885520000 0.000000000000 0.000000000000
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0.211473000000 -0.068636200000 0.021086700000 0.000000000000 0.000000000000
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0.365364000000 -0.141874000000 0.044226400000 0.000000000000 0.000000000000
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0.340884000000 -0.199319000000 0.065167000000 0.000000000000 0.000000000000
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0.102133000000 -0.019566200000 0.006030120000 0.000000000000 0.000000000000
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0.003116750000 0.499741000000 -0.206495000000 0.000000000000 0.000000000000
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0.001057510000 0.563736000000 -0.405871000000 0.000000000000 0.000000000000
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-0.000378000000 0.079032500000 0.075955800000 1.000000000000 0.000000000000
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0.000156140000 -0.008350910000 0.725661000000 0.000000000000 0.000000000000
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-0.000051410000 0.002324560000 0.394423000000 0.000000000000 1.000000000000
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663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.240000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000
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0.002404480000 -0.000652150000 0.000000000000 0.000000000000
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0.019214800000 -0.005194450000 0.000000000000 0.000000000000
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0.088509700000 -0.024693800000 0.000000000000 0.000000000000
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0.256020000000 -0.072816700000 0.000000000000 0.000000000000
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0.436927000000 -0.134030000000 0.000000000000 0.000000000000
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0.350334000000 -0.094774200000 0.000000000000 0.000000000000
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0.058549500000 0.262289000000 1.000000000000 0.000000000000
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-0.004584230000 0.564667000000 0.000000000000 0.000000000000
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0.002269700000 0.341250000000 0.000000000000 1.000000000000
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1.046000000000 0.344000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.706000000000
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1.000000000000
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Cl: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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6 5 3 2 1
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16 11 3 2 1
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834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 11.080000000000 5.075000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000
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0.000023170000 -0.000006500000 0.000001970000 0.000000000000 0.000000000000 0.000000000000
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0.000180150000 -0.000050490000 0.000015260000 0.000000000000 0.000000000000 0.000000000000
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0.000947780000 -0.000266110000 0.000080610000 0.000000000000 0.000000000000 0.000000000000
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0.004001390000 -0.001124990000 0.000339960000 0.000000000000 0.000000000000 0.000000000000
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0.014462900000 -0.004104970000 0.001245510000 0.000000000000 0.000000000000 0.000000000000
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0.045658600000 -0.013198700000 0.003996120000 0.000000000000 0.000000000000 0.000000000000
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0.123248000000 -0.037534200000 0.011475100000 0.000000000000 0.000000000000 0.000000000000
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0.264369000000 -0.089723300000 0.027550400000 0.000000000000 0.000000000000 0.000000000000
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0.382989000000 -0.167671000000 0.053291700000 0.000000000000 0.000000000000 0.000000000000
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0.270934000000 -0.174763000000 0.057124600000 0.000000000000 0.000000000000 0.000000000000
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0.047140400000 0.114909000000 -0.039520100000 0.000000000000 0.000000000000 0.000000000000
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-0.003717660000 0.563618000000 -0.264343000000 0.000000000000 0.000000000000 0.000000000000
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0.002191580000 0.441606000000 -0.349291000000 0.000000000000 0.000000000000 0.000000000000
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-0.000849850000 0.042669700000 0.269671000000 1.000000000000 0.000000000000 0.000000000000
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0.000424660000 -0.006672290000 0.676073000000 0.000000000000 1.000000000000 0.000000000000
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-0.000120020000 0.001907290000 0.284679000000 0.000000000000 0.000000000000 1.000000000000
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1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 8.787000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000
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0.000474040000 -0.000128270000 0.000000000000 0.000000000000 0.000000000000
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0.004064120000 -0.001093560000 0.000000000000 0.000000000000 0.000000000000
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0.021335500000 -0.005834290000 0.000000000000 0.000000000000 0.000000000000
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0.079461100000 -0.021925800000 0.000000000000 0.000000000000 0.000000000000
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0.208927000000 -0.060138500000 0.000000000000 0.000000000000 0.000000000000
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0.364945000000 -0.106929000000 0.000000000000 0.000000000000 0.000000000000
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0.371725000000 -0.122454000000 0.000000000000 0.000000000000 0.000000000000
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0.146292000000 0.038361900000 0.000000000000 0.000000000000 0.000000000000
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0.010790600000 0.385256000000 1.000000000000 0.000000000000 0.000000000000
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0.001170040000 0.507265000000 0.000000000000 1.000000000000 0.000000000000
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0.000339410000 0.227218000000 0.000000000000 0.000000000000 1.000000000000
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0.254000000000 0.628000000000 1.551000000000
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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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0.423000000000 1.089000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.827000000000
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1.000000000000
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Cl: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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7 6 4 3 2 1
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20 12 4 3 2 1
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6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000
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0.000001810000 -0.000000510000 0.000000150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000014110000 -0.000003960000 0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000074240000 -0.000020810000 0.000006300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000314130000 -0.000088120000 0.000026640000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001146420000 -0.000321740000 0.000097420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003738880000 -0.001052770000 0.000318360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011094600000 -0.003141830000 0.000952380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.030115200000 -0.008663630000 0.002624300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.073914500000 -0.021935300000 0.006681600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.158258000000 -0.050258400000 0.015359500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.274753000000 -0.099541400000 0.030943200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.334066000000 -0.157647000000 0.050063800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.217589000000 -0.146024000000 0.048978200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.045727800000 0.069223000000 -0.026080700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.000134740000 0.430412000000 -0.178426000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001639330000 0.490802000000 -0.332324000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.000522210000 0.158390000000 -0.132008000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000180650000 0.008398850000 0.440556000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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-0.000099930000 0.000768480000 0.611891000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000019220000 0.000227150000 0.193172000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000
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0.000235700000 -0.000063540000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002051580000 -0.000553260000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011154300000 -0.003027950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.043981600000 -0.012065000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.129994000000 -0.036634800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.272959000000 -0.079076400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.383690000000 -0.117422000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.291870000000 -0.086094300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.070446400000 0.140308000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001287610000 0.422336000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.001826230000 0.446363000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000019900000 0.166634000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.250000000000 0.618000000000 1.529000000000 3.781000000000
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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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0.320000000000 0.656000000000 1.345000000000
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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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0.556000000000 1.302000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.053000000000
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1.000000000000
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Cl: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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8 7 5 4 3 2 1
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21 14 5 4 3 2 1
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7733000.000000000000 1158000.000000000000 263700.000000000000 75010.000000000000 24890.000000000000 9318.000000000000 3840.000000000000 1684.000000000000 766.300000000000 359.500000000000 173.400000000000 85.610000000000 42.930000000000 21.550000000000 10.050000000000 4.978000000000 2.478000000000 1.180000000000 0.582800000000 0.266800000000 0.118300000000
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0.000001400000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000011100000 -0.000003100000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000058600000 -0.000016400000 0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000244500000 -0.000068500000 0.000020700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000858300000 -0.000241000000 0.000072900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002610200000 -0.000733500000 0.000221900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.007137800000 -0.002018300000 0.000611400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.018456400000 -0.005261100000 0.001593400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.044894400000 -0.013098600000 0.003980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.099382200000 -0.030179400000 0.009193800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.190782000000 -0.063188800000 0.019439900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293565000000 -0.113859000000 0.035518700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.306477000000 -0.161251000000 0.052067400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162209000000 -0.109234000000 0.036564400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024938300000 0.162999000000 -0.059750000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000513100000 0.501413000000 -0.231641000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001102400000 0.420607000000 -0.329846000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000431700000 0.081929300000 -0.012432000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000178700000 -0.000033000000 0.491829000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000089000000 0.001790200000 0.556973000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000016600000 -0.000038300000 0.158497000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6091.000000000000 1442.000000000000 468.300000000000 179.000000000000 75.610000000000 34.220000000000 16.230000000000 7.890000000000 3.898000000000 1.933000000000 0.905700000000 0.414000000000 0.183600000000 0.078590000000
|
|
|
|
0.000051600000 -0.000013900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000458500000 -0.000123300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002615100000 -0.000707600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011255400000 -0.003049400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038457700000 -0.010575200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105081000000 -0.029409400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.218603000000 -0.063229600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330874000000 -0.098187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325879000000 -0.105870000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153159000000 0.003228900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021091000000 0.258306000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001068000000 0.433326000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000823100000 0.354508000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000126200000 0.103189000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.242800000000 2.690600000000 1.159600000000 0.499800000000 0.215400000000
|
|
|
|
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
|
|
|
|
2.532700000000 1.240600000000 0.607700000000 0.297700000000
|
|
|
|
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
|
|
|
|
1.538800000000 0.805000000000 0.421200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.561300000000 0.739700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.257200000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
127900.000000000000 19170.000000000000 4363.000000000000 1236.000000000000 403.600000000000 145.700000000000 56.810000000000 23.230000000000 6.644000000000 2.575000000000 0.537100000000 0.193800000000 8.273000000000
|
|
|
|
0.000241150000 -0.000067890000 0.000020500000 0.000000000000 0.000000000000
|
|
0.001870950000 -0.000521840000 0.000158300000 0.000000000000 0.000000000000
|
|
0.009708270000 -0.002765130000 0.000833640000 0.000000000000 0.000000000000
|
|
0.039315300000 -0.011153700000 0.003398800000 0.000000000000 0.000000000000
|
|
0.125932000000 -0.038591900000 0.011673800000 0.000000000000 0.000000000000
|
|
0.299341000000 -0.099484800000 0.030962200000 0.000000000000 0.000000000000
|
|
0.421886000000 -0.201392000000 0.062953300000 0.000000000000 0.000000000000
|
|
0.237201000000 -0.130313000000 0.046025700000 0.000000000000 0.000000000000
|
|
0.019153100000 0.509443000000 -0.219312000000 0.000000000000 0.000000000000
|
|
-0.003347920000 0.610725000000 -0.408773000000 0.000000000000 0.000000000000
|
|
0.000929880000 0.042154900000 0.638465000000 0.000000000000 0.000000000000
|
|
-0.000396380000 -0.009234270000 0.562362000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
417.600000000000 98.330000000000 31.040000000000 11.190000000000 4.249000000000 1.624000000000 0.532200000000 0.162000000000 3.697000000000
|
|
|
|
0.005259820000 -0.001435700000 0.000000000000 0.000000000000
|
|
0.039833200000 -0.010779600000 0.000000000000 0.000000000000
|
|
0.164655000000 -0.047007500000 0.000000000000 0.000000000000
|
|
0.387322000000 -0.111030000000 0.000000000000 0.000000000000
|
|
0.457072000000 -0.153275000000 0.000000000000 0.000000000000
|
|
0.151636000000 0.089460900000 0.000000000000 0.000000000000
|
|
0.001816150000 0.579444000000 0.000000000000 0.000000000000
|
|
0.001882960000 0.483272000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.600000000000 9.844000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
17 11 4 2
|
|
|
|
456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 6.334000000000 2.694000000000 0.976800000000 0.431300000000 0.162500000000 2.874000000000 15.064000000000
|
|
|
|
0.000049300000 -0.000013830000 0.000004190000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000383030000 -0.000107280000 0.000032440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002008540000 -0.000565080000 0.000171110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008385580000 -0.002361350000 0.000714180000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029470300000 -0.008458860000 0.002567050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087832500000 -0.025963800000 0.007885520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.211473000000 -0.068636200000 0.021086700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.365364000000 -0.141874000000 0.044226400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.340884000000 -0.199319000000 0.065167000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102133000000 -0.019566200000 0.006030120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003116750000 0.499741000000 -0.206495000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001057510000 0.563736000000 -0.405871000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000378000000 0.079032500000 0.075955800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000156140000 -0.008350910000 0.725661000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000051410000 0.002324560000 0.394423000000 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
|
|
|
|
663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.240000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000 3.668000000000 9.480000000000
|
|
|
|
0.002404480000 -0.000652150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019214800000 -0.005194450000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088509700000 -0.024693800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256020000000 -0.072816700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.436927000000 -0.134030000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.350334000000 -0.094774200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058549500000 0.262289000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004584230000 0.564667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002269700000 0.341250000000 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
|
|
|
|
1.046000000000 0.344000000000 5.760000000000 17.957000000000
|
|
|
|
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
|
|
|
|
0.706000000000 11.779000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
19 14 6 4 2
|
|
|
|
834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 11.080000000000 5.075000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000 5.722000000000 10.880000000000 20.689000000000
|
|
|
|
0.000023170000 -0.000006500000 0.000001970000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180150000 -0.000050490000 0.000015260000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000947780000 -0.000266110000 0.000080610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004001390000 -0.001124990000 0.000339960000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014462900000 -0.004104970000 0.001245510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045658600000 -0.013198700000 0.003996120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123248000000 -0.037534200000 0.011475100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.264369000000 -0.089723300000 0.027550400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382989000000 -0.167671000000 0.053291700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270934000000 -0.174763000000 0.057124600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047140400000 0.114909000000 -0.039520100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003717660000 0.563618000000 -0.264343000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002191580000 0.441606000000 -0.349291000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000849850000 0.042669700000 0.269671000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000424660000 -0.006672290000 0.676073000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000120020000 0.001907290000 0.284679000000 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
|
|
|
|
1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 8.787000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000 4.232000000000 9.379000000000 20.784000000000
|
|
|
|
0.000474040000 -0.000128270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004064120000 -0.001093560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021335500000 -0.005834290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079461100000 -0.021925800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.208927000000 -0.060138500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364945000000 -0.106929000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371725000000 -0.122454000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146292000000 0.038361900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010790600000 0.385256000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001170040000 0.507265000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339410000 0.227218000000 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
|
|
|
|
0.254000000000 0.628000000000 1.551000000000 5.149000000000 12.888000000000 32.255000000000
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000 6.950000000000 19.107000000000
|
|
|
|
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
|
|
|
|
0.827000000000 14.782000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
20 12 8 6 4 2
|
|
|
|
6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000
|
|
|
|
0.000001810000 -0.000000510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014110000 -0.000003960000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000074240000 -0.000020810000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000314130000 -0.000088120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001146420000 -0.000321740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003738880000 -0.001052770000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011094600000 -0.003141830000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030115200000 -0.008663630000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073914500000 -0.021935300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158258000000 -0.050258400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274753000000 -0.099541400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334066000000 -0.157647000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217589000000 -0.146024000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045727800000 0.069223000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000134740000 0.430412000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001639330000 0.490802000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000522210000 0.158390000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180650000 0.008398850000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000099930000 0.000768480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000019220000 0.000227150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000
|
|
|
|
0.000235700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011154300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043981600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129994000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272959000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383690000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.291870000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070446400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001287610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001826230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000019900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.250000000000 0.618000000000 1.529000000000 3.781000000000 8.057000000000 16.228000000000 32.687000000000 65.837000000000
|
|
|
|
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
|
|
|
|
0.320000000000 0.656000000000 1.345000000000 5.409000000000 12.884000000000 30.691000000000
|
|
|
|
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
|
|
|
|
0.556000000000 1.302000000000 9.121000000000 23.446000000000
|
|
|
|
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
|
|
|
|
1.053000000000 18.066000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
26 19 10 8 6 4 2
|
|
|
|
7733000.000000000000 1158000.000000000000 263700.000000000000 75010.000000000000 24890.000000000000 9318.000000000000 3840.000000000000 1684.000000000000 766.300000000000 359.500000000000 173.400000000000 85.610000000000 42.930000000000 21.550000000000 10.050000000000 4.978000000000 2.478000000000 1.180000000000 0.582800000000 0.266800000000 0.118300000000 85.610000000000 42.930000000000 21.550000000000 10.050000000000 4.978000000000
|
|
|
|
0.000001434700 -0.000000402230 0.000000121700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000011149000 -0.000003124500 0.000000945140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000058586000 -0.000016429000 0.000004971200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000244520000 -0.000068542000 0.000020732000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000858290000 -0.000241000000 0.000072940000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002610200000 -0.000733540000 0.000221900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007137800000 -0.002018300000 0.000611360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018456000000 -0.005261100000 0.001593400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044894000000 -0.013099000000 0.003980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099382000000 -0.030179000000 0.009193800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190782000000 -0.063189000000 0.019440000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293565000000 -0.113859000000 0.035519000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.306477000000 -0.161251000000 0.052067000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162209000000 -0.109234000000 0.036564000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024938000000 0.162999000000 -0.059750000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000513140000 0.501413000000 -0.231641000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001102400000 0.420607000000 -0.329846000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000431650000 0.081929000000 -0.012432000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000178680000 -0.000032972000 0.491829000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000088952000 0.001790200000 0.556973000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016615000 -0.000038286000 0.158497000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6091.000000000000 1442.000000000000 468.300000000000 179.000000000000 75.610000000000 34.220000000000 16.230000000000 7.890000000000 3.898000000000 1.933000000000 0.905700000000 0.414000000000 0.183600000000 0.078590000000 75.610000000000 34.220000000000 16.230000000000 7.890000000000 3.898000000000
|
|
|
|
0.000051619000 -0.000013926000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000458470000 -0.000123320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002615100000 -0.000707550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011255000000 -0.003049400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038458000000 -0.010575000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105080000000 -0.029409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.218600000000 -0.063230000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330870000000 -0.098187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325880000000 -0.105870000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153160000000 0.003228900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021091000000 0.258310000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001068000000 0.433330000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000823130000 0.354510000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000126240000 0.103190000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6.242800000000 2.690600000000 1.159600000000 0.499800000000 0.215400000000 101.534000000000 59.479900000000 34.844000000000 20.412000000000 11.957600000000
|
|
|
|
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
|
|
|
|
2.532700000000 1.240600000000 0.607700000000 0.297700000000 52.515500000000 26.515100000000 13.387400000000 6.759300000000
|
|
|
|
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
|
|
|
|
1.538800000000 0.805000000000 0.421200000000 32.929100000000 14.631500000000 6.501300000000
|
|
|
|
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
|
|
|
|
1.561300000000 0.739700000000 29.116800000000 12.389800000000
|
|
|
|
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
|
|
|
|
1.257200000000 21.050200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
127900.000000000000 19170.000000000000 4363.000000000000 1236.000000000000 403.600000000000 145.700000000000 56.810000000000 23.230000000000 6.644000000000 2.575000000000 0.537100000000 0.193800000000 0.060800000000
|
|
|
|
0.000241150000 -0.000067890000 0.000020500000 0.000000000000 0.000000000000
|
|
0.001870950000 -0.000521840000 0.000158300000 0.000000000000 0.000000000000
|
|
0.009708270000 -0.002765130000 0.000833640000 0.000000000000 0.000000000000
|
|
0.039315300000 -0.011153700000 0.003398800000 0.000000000000 0.000000000000
|
|
0.125932000000 -0.038591900000 0.011673800000 0.000000000000 0.000000000000
|
|
0.299341000000 -0.099484800000 0.030962200000 0.000000000000 0.000000000000
|
|
0.421886000000 -0.201392000000 0.062953300000 0.000000000000 0.000000000000
|
|
0.237201000000 -0.130313000000 0.046025700000 0.000000000000 0.000000000000
|
|
0.019153100000 0.509443000000 -0.219312000000 0.000000000000 0.000000000000
|
|
-0.003347920000 0.610725000000 -0.408773000000 0.000000000000 0.000000000000
|
|
0.000929880000 0.042154900000 0.638465000000 0.000000000000 0.000000000000
|
|
-0.000396380000 -0.009234270000 0.562362000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
417.600000000000 98.330000000000 31.040000000000 11.190000000000 4.249000000000 1.624000000000 0.532200000000 0.162000000000 0.046600000000
|
|
|
|
0.005259820000 -0.001435700000 0.000000000000 0.000000000000
|
|
0.039833200000 -0.010779600000 0.000000000000 0.000000000000
|
|
0.164655000000 -0.047007500000 0.000000000000 0.000000000000
|
|
0.387322000000 -0.111030000000 0.000000000000 0.000000000000
|
|
0.457072000000 -0.153275000000 0.000000000000 0.000000000000
|
|
0.151636000000 0.089460900000 0.000000000000 0.000000000000
|
|
0.001816150000 0.579444000000 0.000000000000 0.000000000000
|
|
0.001882960000 0.483272000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.600000000000 0.196000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 2
|
|
16 10 3 2
|
|
|
|
456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 6.334000000000 2.694000000000 0.976800000000 0.431300000000 0.162500000000 0.059100000000
|
|
|
|
0.000049300000 -0.000013800000 0.000004200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000383000000 -0.000107300000 0.000032400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002008500000 -0.000565100000 0.000171100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008385600000 -0.002361400000 0.000714200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029470300000 -0.008458900000 0.002567000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087832500000 -0.025963800000 0.007885500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.211473000000 -0.068636200000 0.021086700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.365364000000 -0.141874000000 0.044226400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.340884000000 -0.199319000000 0.065167000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102133000000 -0.019566200000 0.006030100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003116800000 0.499741000000 -0.206495000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001057500000 0.563736000000 -0.405871000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000378000000 0.079032500000 0.075955800000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000156100000 -0.008350900000 0.725661000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000051400000 0.002324600000 0.394423000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.240000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000 0.041900000000
|
|
|
|
0.002404500000 -0.000652100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019214800000 -0.005194500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088509700000 -0.024693800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256020000000 -0.072816700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.436927000000 -0.134030000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.350334000000 -0.094774200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058549500000 0.262289000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.004584200000 0.564667000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002269700000 0.341250000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.046000000000 0.344000000000 0.135000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.706000000000 0.312000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 2
|
|
17 12 4 3 2
|
|
|
|
834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 11.080000000000 5.075000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000 0.051900000000
|
|
|
|
0.000023200000 -0.000006500000 0.000002000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180200000 -0.000050500000 0.000015300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000947800000 -0.000266100000 0.000080600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004001400000 -0.001125000000 0.000340000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014462900000 -0.004105000000 0.001245500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045658600000 -0.013198700000 0.003996100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123248000000 -0.037534200000 0.011475100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.264369000000 -0.089723300000 0.027550400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382989000000 -0.167671000000 0.053291700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270934000000 -0.174763000000 0.057124600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047140400000 0.114909000000 -0.039520100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003717700000 0.563618000000 -0.264343000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002191600000 0.441606000000 -0.349291000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000849900000 0.042669700000 0.269671000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000424700000 -0.006672300000 0.676073000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000120000000 0.001907300000 0.284679000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 8.787000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000 0.037600000000
|
|
|
|
0.000474000000 -0.000128300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004064100000 -0.001093600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021335500000 -0.005834300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079461100000 -0.021925800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.208927000000 -0.060138500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364945000000 -0.106929000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371725000000 -0.122454000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146292000000 0.038361900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010790600000 0.385256000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001170000000 0.507265000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000339400000 0.227218000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.254000000000 0.628000000000 1.551000000000 0.095200000000
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000 0.217000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.827000000000 0.378000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 5 4 3 2
|
|
21 13 5 4 3 2
|
|
|
|
6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000 0.047900000000
|
|
|
|
0.000001800000 -0.000000500000 0.000000200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014100000 -0.000004000000 0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000074200000 -0.000020800000 0.000006300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000314100000 -0.000088100000 0.000026600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001146400000 -0.000321700000 0.000097400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003738900000 -0.001052800000 0.000318400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011094600000 -0.003141800000 0.000952400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030115200000 -0.008663600000 0.002624300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073914500000 -0.021935300000 0.006681600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158258000000 -0.050258400000 0.015359500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274753000000 -0.099541400000 0.030943200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334066000000 -0.157647000000 0.050063800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217589000000 -0.146024000000 0.048978200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045727800000 0.069223000000 -0.026080700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000134700000 0.430412000000 -0.178426000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001639300000 0.490802000000 -0.332324000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000522200000 0.158390000000 -0.132008000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180600000 0.008398900000 0.440556000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000099900000 0.000768500000 0.611891000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000019200000 0.000227100000 0.193172000000 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
|
|
|
|
2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000 0.034800000000
|
|
|
|
0.000235700000 -0.000063500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051600000 -0.000553300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011154300000 -0.003027900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043981600000 -0.012065000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129994000000 -0.036634800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272959000000 -0.079076400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383690000000 -0.117422000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.291870000000 -0.086094300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070446400000 0.140308000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001287600000 0.422336000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001826200000 0.446363000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000019900000 0.166634000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.250000000000 0.618000000000 1.529000000000 3.781000000000 0.100300000000
|
|
|
|
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
|
|
|
|
0.320000000000 0.656000000000 1.345000000000 0.164000000000
|
|
|
|
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
|
|
|
|
0.556000000000 1.302000000000 0.277000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.053000000000 0.607000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 6 5 4 3 1
|
|
22 15 6 5 4 3 1
|
|
|
|
7733000.000000000000 1158000.000000000000 263700.000000000000 75010.000000000000 24890.000000000000 9318.000000000000 3840.000000000000 1684.000000000000 766.300000000000 359.500000000000 173.400000000000 85.610000000000 42.930000000000 21.550000000000 10.050000000000 4.978000000000 2.478000000000 1.180000000000 0.582800000000 0.266800000000 0.118300000000 0.046250000000
|
|
|
|
0.000001400000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000011100000 -0.000003100000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000058600000 -0.000016400000 0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000244500000 -0.000068500000 0.000020700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000858300000 -0.000241000000 0.000072900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002610200000 -0.000733500000 0.000221900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007137800000 -0.002018300000 0.000611400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018456400000 -0.005261100000 0.001593400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044894400000 -0.013098600000 0.003980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099382200000 -0.030179400000 0.009193800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190782000000 -0.063188800000 0.019439900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293565000000 -0.113859000000 0.035518700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.306477000000 -0.161251000000 0.052067400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162209000000 -0.109234000000 0.036564400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024938300000 0.162999000000 -0.059750000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000513100000 0.501413000000 -0.231641000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001102400000 0.420607000000 -0.329846000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000431700000 0.081929300000 -0.012432000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000178700000 -0.000033000000 0.491829000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000089000000 0.001790200000 0.556973000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000016600000 -0.000038300000 0.158497000000 0.000000000000 0.000000000000 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
|
|
|
|
6091.000000000000 1442.000000000000 468.300000000000 179.000000000000 75.610000000000 34.220000000000 16.230000000000 7.890000000000 3.898000000000 1.933000000000 0.905700000000 0.414000000000 0.183600000000 0.078590000000 0.031630000000
|
|
|
|
0.000051600000 -0.000013900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000458500000 -0.000123300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002615100000 -0.000707600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011255400000 -0.003049400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038457700000 -0.010575200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105081000000 -0.029409400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.218603000000 -0.063229600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330874000000 -0.098187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325879000000 -0.105870000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153159000000 0.003228900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021091000000 0.258306000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001068000000 0.433326000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000823100000 0.354508000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000126200000 0.103189000000 0.000000000000 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
|
|
|
|
6.242800000000 2.690600000000 1.159600000000 0.499800000000 0.215400000000 0.088850000000
|
|
|
|
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
|
|
|
|
2.532700000000 1.240600000000 0.607700000000 0.297700000000 0.146500000000
|
|
|
|
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
|
|
|
|
1.538800000000 0.805000000000 0.421200000000 0.217700000000
|
|
|
|
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
|
|
|
|
1.561300000000 0.739700000000 0.436500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.807400000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
127900.000000000000 19170.000000000000 4363.000000000000 1236.000000000000 403.600000000000 145.700000000000 56.810000000000 23.230000000000 6.644000000000 2.575000000000 0.537100000000 0.193800000000 8.273000000000 0.060800000000
|
|
|
|
0.000241200000 -0.000067900000 0.000020500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001871000000 -0.000521800000 0.000158300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009708300000 -0.002765100000 0.000833600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039315300000 -0.011153700000 0.003398800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125932000000 -0.038591900000 0.011673800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.299341000000 -0.099484800000 0.030962200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.421886000000 -0.201392000000 0.062953300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237201000000 -0.130313000000 0.046025700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019153100000 0.509443000000 -0.219312000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003347900000 0.610725000000 -0.408773000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000929900000 0.042154900000 0.638465000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000396400000 -0.009234300000 0.562362000000 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
|
|
|
|
417.600000000000 98.330000000000 31.040000000000 11.190000000000 4.249000000000 1.624000000000 0.532200000000 0.162000000000 3.697000000000 0.046600000000
|
|
|
|
0.005259800000 -0.001435700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039833200000 -0.010779600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.164655000000 -0.047007500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.387322000000 -0.111030000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.457072000000 -0.153275000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.151636000000 0.089460900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001816200000 0.579444000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001883000000 0.483272000000 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
|
|
|
|
0.600000000000 9.844000000000 0.196000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 6.334000000000 2.694000000000 0.976800000000 0.431300000000 0.162500000000 15.064000000000 2.874000000000 0.059100000000
|
|
|
|
0.000049300000 -0.000013800000 0.000004200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000383000000 -0.000107300000 0.000032400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002008500000 -0.000565100000 0.000171100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008385600000 -0.002361400000 0.000714200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029470300000 -0.008458900000 0.002567000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087832500000 -0.025963800000 0.007885500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.211473000000 -0.068636200000 0.021086700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.365364000000 -0.141874000000 0.044226400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.340884000000 -0.199319000000 0.065167000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102133000000 -0.019566200000 0.006030100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003116800000 0.499741000000 -0.206495000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001057500000 0.563736000000 -0.405871000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000378000000 0.079032500000 0.075955800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000156100000 -0.008350900000 0.725661000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000051400000 0.002324600000 0.394423000000 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
|
|
|
|
663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.240000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000 9.480000000000 3.668000000000 0.041900000000
|
|
|
|
0.002404500000 -0.000652100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019214800000 -0.005194500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088509700000 -0.024693800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256020000000 -0.072816700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.436927000000 -0.134030000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.350334000000 -0.094774200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058549500000 0.262289000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004584200000 0.564667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002269700000 0.341250000000 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
|
|
|
|
1.046000000000 0.344000000000 17.957000000000 5.760000000000 0.135000000000
|
|
|
|
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
|
|
|
|
0.706000000000 11.779000000000 0.312000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 11.080000000000 5.075000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000 20.689000000000 10.880000000000 5.722000000000 0.051900000000
|
|
|
|
0.000023200000 -0.000006500000 0.000002000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180200000 -0.000050500000 0.000015300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000947800000 -0.000266100000 0.000080600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004001400000 -0.001125000000 0.000340000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014462900000 -0.004105000000 0.001245500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045658600000 -0.013198700000 0.003996100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123248000000 -0.037534200000 0.011475100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.264369000000 -0.089723300000 0.027550400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382989000000 -0.167671000000 0.053291700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270934000000 -0.174763000000 0.057124600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047140400000 0.114909000000 -0.039520100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003717700000 0.563618000000 -0.264343000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002191600000 0.441606000000 -0.349291000000 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
|
|
|
|
1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 8.787000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000 20.784000000000 9.379000000000 4.232000000000 0.037600000000
|
|
|
|
0.000474000000 -0.000128300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004064100000 -0.001093600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021335500000 -0.005834300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079461100000 -0.021925800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.208927000000 -0.060138500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364945000000 -0.106929000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371725000000 -0.122454000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146292000000 0.038361900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
0.254000000000 0.628000000000 1.551000000000 32.255000000000 12.888000000000 5.149000000000 0.095200000000
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000 19.107000000000 6.950000000000 0.217000000000
|
|
|
|
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
|
|
|
|
0.827000000000 14.782000000000 0.378000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000 0.047900000000
|
|
|
|
0.000001810000 -0.000000510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014110000 -0.000003960000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000074240000 -0.000020810000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000314130000 -0.000088120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001146420000 -0.000321740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003738880000 -0.001052770000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011094600000 -0.003141830000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030115200000 -0.008663630000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073914500000 -0.021935300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158258000000 -0.050258400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274753000000 -0.099541400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334066000000 -0.157647000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217589000000 -0.146024000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045727800000 0.069223000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000134740000 0.430412000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001639330000 0.490802000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000522210000 0.158390000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180650000 0.008398850000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000099930000 0.000768480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000019220000 0.000227150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000 0.034800000000
|
|
|
|
0.000235700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011154300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043981600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129994000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272959000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383690000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.291870000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070446400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001287610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001826230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000019900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
0.250000000000 0.618000000000 1.529000000000 3.781000000000 0.100300000000 8.057000000000 16.228000000000 32.687000000000 65.837000000000
|
|
|
|
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
|
|
|
|
0.320000000000 0.656000000000 1.345000000000 0.164000000000 5.409000000000 12.884000000000 30.691000000000
|
|
|
|
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
|
|
|
|
0.556000000000 1.302000000000 0.277000000000 9.121000000000 23.446000000000
|
|
|
|
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
|
|
|
|
1.053000000000 0.607000000000 18.066000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
12 8 2
|
|
|
|
127900.000000000000 19170.000000000000 4363.000000000000 1236.000000000000 403.600000000000 145.700000000000 56.810000000000 23.230000000000 6.644000000000 2.575000000000 0.537100000000 0.193800000000
|
|
|
|
0.000241150000 -0.000067892000 0.000020499000 0.000000000000
|
|
0.001871000000 -0.000521840000 0.000158300000 0.000000000000
|
|
0.009708300000 -0.002765100000 0.000833640000 0.000000000000
|
|
0.039315000000 -0.011154000000 0.003398800000 0.000000000000
|
|
0.125930000000 -0.038592000000 0.011674000000 0.000000000000
|
|
0.299340000000 -0.099485000000 0.030962000000 0.000000000000
|
|
0.421890000000 -0.201390000000 0.062953000000 0.000000000000
|
|
0.237200000000 -0.130310000000 0.046026000000 0.000000000000
|
|
0.019153000000 0.509440000000 -0.219310000000 0.000000000000
|
|
-0.003347900000 0.610720000000 -0.408770000000 0.000000000000
|
|
0.000929880000 0.042155000000 0.638460000000 0.000000000000
|
|
-0.000396380000 -0.009234300000 0.562360000000 1.000000000000
|
|
|
|
417.600000000000 98.330000000000 31.040000000000 11.190000000000 4.249000000000 1.624000000000 0.532200000000 0.162000000000
|
|
|
|
0.005259800000 -0.001435700000 0.000000000000
|
|
0.039833000000 -0.010780000000 0.000000000000
|
|
0.164660000000 -0.047008000000 0.000000000000
|
|
0.387320000000 -0.111030000000 0.000000000000
|
|
0.457070000000 -0.153280000000 0.000000000000
|
|
0.151640000000 0.089461000000 0.000000000000
|
|
0.001816200000 0.579440000000 0.000000000000
|
|
0.001883000000 0.483270000000 1.000000000000
|
|
|
|
3.652000000000 0.603000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 1
|
|
15 9 3 1
|
|
|
|
456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 6.334000000000 2.694000000000 0.976800000000 0.431300000000 0.162500000000
|
|
|
|
0.000049297000 -0.000013830000 0.000004185500 0.000000000000 0.000000000000
|
|
0.000383030000 -0.000107280000 0.000032440000 0.000000000000 0.000000000000
|
|
0.002008500000 -0.000565080000 0.000171100000 0.000000000000 0.000000000000
|
|
0.008385600000 -0.002361400000 0.000714180000 0.000000000000 0.000000000000
|
|
0.029470000000 -0.008458900000 0.002567000000 0.000000000000 0.000000000000
|
|
0.087832000000 -0.025964000000 0.007885500000 0.000000000000 0.000000000000
|
|
0.211470000000 -0.068636000000 0.021087000000 0.000000000000 0.000000000000
|
|
0.365360000000 -0.141870000000 0.044226000000 0.000000000000 0.000000000000
|
|
0.340880000000 -0.199320000000 0.065167000000 0.000000000000 0.000000000000
|
|
0.102130000000 -0.019566000000 0.006030100000 0.000000000000 0.000000000000
|
|
0.003116800000 0.499740000000 -0.206500000000 0.000000000000 0.000000000000
|
|
0.001057500000 0.563740000000 -0.405870000000 0.000000000000 0.000000000000
|
|
-0.000378000000 0.079032000000 0.075956000000 1.000000000000 0.000000000000
|
|
0.000156140000 -0.008350900000 0.725660000000 0.000000000000 0.000000000000
|
|
-0.000051413000 0.002324600000 0.394420000000 0.000000000000 1.000000000000
|
|
|
|
663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.240000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000
|
|
|
|
0.002404500000 -0.000652140000 0.000000000000 0.000000000000
|
|
0.019215000000 -0.005194400000 0.000000000000 0.000000000000
|
|
0.088510000000 -0.024694000000 0.000000000000 0.000000000000
|
|
0.256020000000 -0.072817000000 0.000000000000 0.000000000000
|
|
0.436930000000 -0.134030000000 0.000000000000 0.000000000000
|
|
0.350330000000 -0.094774000000 0.000000000000 0.000000000000
|
|
0.058550000000 0.262290000000 1.000000000000 0.000000000000
|
|
-0.004584200000 0.564670000000 0.000000000000 0.000000000000
|
|
0.002269700000 0.341250000000 0.000000000000 1.000000000000
|
|
|
|
4.610000000000 1.011000000000 0.339000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.706000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 2 1
|
|
16 11 4 2 1
|
|
|
|
834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 11.080000000000 5.075000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000
|
|
|
|
0.000023169000 -0.000006496500 0.000001966400 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180150000 -0.000050490000 0.000015262000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000947780000 -0.000266110000 0.000080609000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004001400000 -0.001125000000 0.000339960000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014463000000 -0.004105000000 0.001245500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045659000000 -0.013199000000 0.003996100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123250000000 -0.037534000000 0.011475000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.264370000000 -0.089723000000 0.027550000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382990000000 -0.167670000000 0.053292000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270930000000 -0.174760000000 0.057125000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047140000000 0.114910000000 -0.039520000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003717700000 0.563620000000 -0.264340000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002191600000 0.441610000000 -0.349290000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000849850000 0.042670000000 0.269670000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000424660000 -0.006672300000 0.676070000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000120020000 0.001907300000 0.284680000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 8.787000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000
|
|
|
|
0.000474040000 -0.000128270000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004064100000 -0.001093600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021336000000 -0.005834300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079461000000 -0.021926000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.208930000000 -0.060138000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364940000000 -0.106930000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371720000000 -0.122450000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146290000000 0.038362000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010791000000 0.385260000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001170000000 0.507260000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000339410000 0.227220000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.191000000000 1.276000000000 0.583000000000 0.243000000000
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.827000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 3 2 1
|
|
20 12 5 3 2 1
|
|
|
|
6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000
|
|
|
|
0.000001813500 -0.000000508300 0.000000153810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014112000 -0.000003956300 0.000001196500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000074241000 -0.000020810000 0.000006298300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000314130000 -0.000088118000 0.000026645000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001146400000 -0.000321740000 0.000097416000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003738900000 -0.001052800000 0.000318360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011095000000 -0.003141800000 0.000952380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030115000000 -0.008663600000 0.002624300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073914000000 -0.021935000000 0.006681600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158260000000 -0.050258000000 0.015360000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274750000000 -0.099541000000 0.030943000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334070000000 -0.157650000000 0.050064000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217590000000 -0.146020000000 0.048978000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045728000000 0.069223000000 -0.026081000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000134740000 0.430410000000 -0.178430000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001639300000 0.490800000000 -0.332320000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000522210000 0.158390000000 -0.132010000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180650000 0.008398800000 0.440560000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000099931000 0.000768480000 0.611890000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000019218000 0.000227150000 0.193170000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000
|
|
|
|
0.000235700000 -0.000063541000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051600000 -0.000553260000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011154000000 -0.003028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043982000000 -0.012065000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129990000000 -0.036635000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272960000000 -0.079076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383690000000 -0.117420000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.291870000000 -0.086094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070446000000 0.140310000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001287600000 0.422340000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001826200000 0.446360000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000019901000 0.166630000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.399000000000 2.030000000000 1.097000000000 0.549000000000 0.221000000000
|
|
|
|
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
|
|
|
|
0.320000000000 0.656000000000 1.345000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.556000000000 1.302000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.053000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 4 3 2 1
|
|
21 14 6 4 3 2 1
|
|
|
|
7733000.000000000000 1158000.000000000000 263700.000000000000 75010.000000000000 24890.000000000000 9318.000000000000 3840.000000000000 1684.000000000000 766.300000000000 359.500000000000 173.400000000000 85.610000000000 42.930000000000 21.550000000000 10.050000000000 4.978000000000 2.478000000000 1.180000000000 0.582800000000 0.266800000000 0.118300000000
|
|
|
|
0.000001434700 -0.000000402230 0.000000121700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000011149000 -0.000003124500 0.000000945140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000058586000 -0.000016429000 0.000004971200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000244520000 -0.000068542000 0.000020732000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000858290000 -0.000241000000 0.000072940000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002610200000 -0.000733540000 0.000221900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007137800000 -0.002018300000 0.000611360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018456000000 -0.005261100000 0.001593400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044894000000 -0.013099000000 0.003980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099382000000 -0.030179000000 0.009193800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190782000000 -0.063189000000 0.019440000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293565000000 -0.113859000000 0.035519000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.306477000000 -0.161251000000 0.052067000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162209000000 -0.109234000000 0.036564000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024938000000 0.162999000000 -0.059750000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000513140000 0.501413000000 -0.231641000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001102400000 0.420607000000 -0.329846000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000431650000 0.081929000000 -0.012432000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000178680000 -0.000032972000 0.491829000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000088952000 0.001790200000 0.556973000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000016615000 -0.000038286000 0.158497000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6091.000000000000 1442.000000000000 468.300000000000 179.000000000000 75.610000000000 34.220000000000 16.230000000000 7.890000000000 3.898000000000 1.933000000000 0.905700000000 0.414000000000 0.183600000000 0.078590000000
|
|
|
|
0.000051619000 -0.000013926000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000458470000 -0.000123320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002615100000 -0.000707550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011255000000 -0.003049400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038458000000 -0.010575000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105080000000 -0.029409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.218600000000 -0.063230000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330870000000 -0.098187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325880000000 -0.105870000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153160000000 0.003228900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021091000000 0.258310000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001068000000 0.433330000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000823130000 0.354510000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000126240000 0.103190000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.772000000000 3.820000000000 1.583000000000 1.036000000000 0.488000000000 0.203000000000
|
|
|
|
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
|
|
|
|
2.532700000000 1.240600000000 0.607700000000 0.297700000000
|
|
|
|
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
|
|
|
|
1.538800000000 0.805000000000 0.421200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.561300000000 0.739700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.257200000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:aug-cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
13 9 3
|
|
|
|
127900.000000000000 19170.000000000000 4363.000000000000 1236.000000000000 403.600000000000 145.700000000000 56.810000000000 23.230000000000 6.644000000000 2.575000000000 0.537100000000 0.193800000000 0.060800000000
|
|
|
|
0.000241150000 -0.000067892000 0.000020499000 0.000000000000 0.000000000000
|
|
0.001871000000 -0.000521840000 0.000158300000 0.000000000000 0.000000000000
|
|
0.009708300000 -0.002765100000 0.000833640000 0.000000000000 0.000000000000
|
|
0.039315000000 -0.011154000000 0.003398800000 0.000000000000 0.000000000000
|
|
0.125930000000 -0.038592000000 0.011674000000 0.000000000000 0.000000000000
|
|
0.299340000000 -0.099485000000 0.030962000000 0.000000000000 0.000000000000
|
|
0.421890000000 -0.201390000000 0.062953000000 0.000000000000 0.000000000000
|
|
0.237200000000 -0.130310000000 0.046026000000 0.000000000000 0.000000000000
|
|
0.019153000000 0.509440000000 -0.219310000000 0.000000000000 0.000000000000
|
|
-0.003347900000 0.610720000000 -0.408770000000 0.000000000000 0.000000000000
|
|
0.000929880000 0.042155000000 0.638460000000 0.000000000000 0.000000000000
|
|
-0.000396380000 -0.009234300000 0.562360000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
417.600000000000 98.330000000000 31.040000000000 11.190000000000 4.249000000000 1.624000000000 0.532200000000 0.162000000000 0.046600000000
|
|
|
|
0.005259800000 -0.001435700000 0.000000000000 0.000000000000
|
|
0.039833000000 -0.010780000000 0.000000000000 0.000000000000
|
|
0.164660000000 -0.047008000000 0.000000000000 0.000000000000
|
|
0.387320000000 -0.111030000000 0.000000000000 0.000000000000
|
|
0.457070000000 -0.153280000000 0.000000000000 0.000000000000
|
|
0.151640000000 0.089461000000 0.000000000000 0.000000000000
|
|
0.001816200000 0.579440000000 0.000000000000 0.000000000000
|
|
0.001883000000 0.483270000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.652000000000 0.603000000000 0.198000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 2
|
|
16 10 4 2
|
|
|
|
456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 6.334000000000 2.694000000000 0.976800000000 0.431300000000 0.162500000000 0.059100000000
|
|
|
|
0.000049297000 -0.000013830000 0.000004185500 0.000000000000 0.000000000000 0.000000000000
|
|
0.000383030000 -0.000107280000 0.000032440000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002008500000 -0.000565080000 0.000171100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008385600000 -0.002361400000 0.000714180000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029470000000 -0.008458900000 0.002567000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087832000000 -0.025964000000 0.007885500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.211470000000 -0.068636000000 0.021087000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.365360000000 -0.141870000000 0.044226000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.340880000000 -0.199320000000 0.065167000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102130000000 -0.019566000000 0.006030100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003116800000 0.499740000000 -0.206500000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001057500000 0.563740000000 -0.405870000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000378000000 0.079032000000 0.075956000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000156140000 -0.008350900000 0.725660000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000051413000 0.002324600000 0.394420000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.240000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000 0.041900000000
|
|
|
|
0.002404500000 -0.000652140000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019215000000 -0.005194400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088510000000 -0.024694000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256020000000 -0.072817000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.436930000000 -0.134030000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.350330000000 -0.094774000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058550000000 0.262290000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.004584200000 0.564670000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002269700000 0.341250000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.610000000000 1.011000000000 0.339000000000 0.130000000000
|
|
|
|
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
|
|
|
|
0.706000000000 0.312000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 5 3 2
|
|
17 12 5 3 2
|
|
|
|
834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 11.080000000000 5.075000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000 0.051900000000
|
|
|
|
0.000023169000 -0.000006496500 0.000001966400 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180150000 -0.000050490000 0.000015262000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000947780000 -0.000266110000 0.000080609000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004001400000 -0.001125000000 0.000339960000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014463000000 -0.004105000000 0.001245500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045659000000 -0.013199000000 0.003996100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123250000000 -0.037534000000 0.011475000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.264370000000 -0.089723000000 0.027550000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382990000000 -0.167670000000 0.053292000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270930000000 -0.174760000000 0.057125000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047140000000 0.114910000000 -0.039520000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003717700000 0.563620000000 -0.264340000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002191600000 0.441610000000 -0.349290000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000849850000 0.042670000000 0.269670000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000424660000 -0.006672300000 0.676070000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000120020000 0.001907300000 0.284680000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 8.787000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000 0.037600000000
|
|
|
|
0.000474040000 -0.000128270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004064100000 -0.001093600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021336000000 -0.005834300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079461000000 -0.021926000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.208930000000 -0.060138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364940000000 -0.106930000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371720000000 -0.122450000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146290000000 0.038362000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010791000000 0.385260000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001170000000 0.507260000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000339410000 0.227220000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.191000000000 1.276000000000 0.583000000000 0.243000000000 0.091200000000
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000 0.217000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.827000000000 0.378000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 4 3 2
|
|
21 13 6 4 3 2
|
|
|
|
6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000 0.047900000000
|
|
|
|
0.000001813500 -0.000000508300 0.000000153810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014112000 -0.000003956300 0.000001196500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000074241000 -0.000020810000 0.000006298300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000314130000 -0.000088118000 0.000026645000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001146400000 -0.000321740000 0.000097416000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003738900000 -0.001052800000 0.000318360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011095000000 -0.003141800000 0.000952380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030115000000 -0.008663600000 0.002624300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073914000000 -0.021935000000 0.006681600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158260000000 -0.050258000000 0.015360000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274750000000 -0.099541000000 0.030943000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334070000000 -0.157650000000 0.050064000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217590000000 -0.146020000000 0.048978000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045728000000 0.069223000000 -0.026081000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000134740000 0.430410000000 -0.178430000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001639300000 0.490800000000 -0.332320000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000522210000 0.158390000000 -0.132010000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180650000 0.008398800000 0.440560000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000099931000 0.000768480000 0.611890000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000019218000 0.000227150000 0.193170000000 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
|
|
|
|
2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000 0.034800000000
|
|
|
|
0.000235700000 -0.000063541000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051600000 -0.000553260000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011154000000 -0.003028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043982000000 -0.012065000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129990000000 -0.036635000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272960000000 -0.079076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383690000000 -0.117420000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.291870000000 -0.086094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070446000000 0.140310000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001287600000 0.422340000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001826200000 0.446360000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000019901000 0.166630000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.399000000000 2.030000000000 1.097000000000 0.549000000000 0.221000000000 0.083600000000
|
|
|
|
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
|
|
|
|
0.320000000000 0.656000000000 1.345000000000 0.164000000000
|
|
|
|
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
|
|
|
|
0.556000000000 1.302000000000 0.277000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.053000000000 0.607000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 7 5 4 3 2
|
|
22 15 7 5 4 3 2
|
|
|
|
7733000.000000000000 1158000.000000000000 263700.000000000000 75010.000000000000 24890.000000000000 9318.000000000000 3840.000000000000 1684.000000000000 766.300000000000 359.500000000000 173.400000000000 85.610000000000 42.930000000000 21.550000000000 10.050000000000 4.978000000000 2.478000000000 1.180000000000 0.582800000000 0.266800000000 0.118300000000 0.046250000000
|
|
|
|
0.000001434700 -0.000000402230 0.000000121700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000011149000 -0.000003124500 0.000000945140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000058586000 -0.000016429000 0.000004971200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000244520000 -0.000068542000 0.000020732000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000858290000 -0.000241000000 0.000072940000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002610200000 -0.000733540000 0.000221900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007137800000 -0.002018300000 0.000611360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018456000000 -0.005261100000 0.001593400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044894000000 -0.013099000000 0.003980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099382000000 -0.030179000000 0.009193800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190782000000 -0.063189000000 0.019440000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293565000000 -0.113859000000 0.035519000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.306477000000 -0.161251000000 0.052067000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162209000000 -0.109234000000 0.036564000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024938000000 0.162999000000 -0.059750000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000513140000 0.501413000000 -0.231641000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001102400000 0.420607000000 -0.329846000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000431650000 0.081929000000 -0.012432000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000178680000 -0.000032972000 0.491829000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000088952000 0.001790200000 0.556973000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000016615000 -0.000038286000 0.158497000000 0.000000000000 0.000000000000 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
|
|
|
|
6091.000000000000 1442.000000000000 468.300000000000 179.000000000000 75.610000000000 34.220000000000 16.230000000000 7.890000000000 3.898000000000 1.933000000000 0.905700000000 0.414000000000 0.183600000000 0.078590000000 0.031630000000
|
|
|
|
0.000051619000 -0.000013926000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000458470000 -0.000123320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002615100000 -0.000707550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011255000000 -0.003049400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038458000000 -0.010575000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105080000000 -0.029409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.218600000000 -0.063230000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330870000000 -0.098187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325880000000 -0.105870000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153160000000 0.003228900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021091000000 0.258310000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001068000000 0.433330000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000823130000 0.354510000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000126240000 0.103190000000 0.000000000000 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
|
|
|
|
14.772000000000 3.820000000000 1.583000000000 1.036000000000 0.488000000000 0.203000000000 0.077500000000
|
|
|
|
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
|
|
|
|
2.532700000000 1.240600000000 0.607700000000 0.297700000000 0.146500000000
|
|
|
|
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
|
|
|
|
1.538800000000 0.805000000000 0.421200000000 0.217700000000
|
|
|
|
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
|
|
|
|
1.561300000000 0.739700000000 0.436500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.257200000000 0.807400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
127900.000000000000 19170.000000000000 4363.000000000000 1236.000000000000 403.600000000000 145.700000000000 56.810000000000 23.230000000000 7.591000000000 6.644000000000 2.575000000000 0.537100000000 0.193800000000 0.060800000000
|
|
|
|
0.000241153000 0.000000000000 -0.000067892200 0.000020498600 0.000000000000 0.000000000000
|
|
0.001870950000 0.000000000000 -0.000521836000 0.000158298000 0.000000000000 0.000000000000
|
|
0.009708270000 0.000000000000 -0.002765130000 0.000833639000 0.000000000000 0.000000000000
|
|
0.039315300000 0.000000000000 -0.011153700000 0.003398800000 0.000000000000 0.000000000000
|
|
0.125932000000 0.000000000000 -0.038591900000 0.011673800000 0.000000000000 0.000000000000
|
|
0.299341000000 0.000000000000 -0.099484800000 0.030962200000 0.000000000000 0.000000000000
|
|
0.421886000000 0.000000000000 -0.201392000000 0.062953300000 0.000000000000 0.000000000000
|
|
0.237201000000 0.000000000000 -0.130313000000 0.046025700000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019153100000 0.000000000000 0.509443000000 -0.219312000000 0.000000000000 0.000000000000
|
|
-0.003347920000 0.000000000000 0.610725000000 -0.408773000000 0.000000000000 0.000000000000
|
|
0.000929883000 0.000000000000 0.042154900000 0.638465000000 0.000000000000 0.000000000000
|
|
-0.000396379000 0.000000000000 -0.009234270000 0.562362000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
417.600000000000 98.330000000000 31.040000000000 11.190000000000 4.249000000000 3.092000000000 1.624000000000 0.532200000000 0.162000000000 0.046600000000
|
|
|
|
0.005259820000 0.000000000000 -0.001435700000 0.000000000000 0.000000000000
|
|
0.039833200000 0.000000000000 -0.010779600000 0.000000000000 0.000000000000
|
|
0.164655000000 0.000000000000 -0.047007500000 0.000000000000 0.000000000000
|
|
0.387322000000 0.000000000000 -0.111030000000 0.000000000000 0.000000000000
|
|
0.457072000000 0.000000000000 -0.153275000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.151636000000 0.000000000000 0.089460900000 0.000000000000 0.000000000000
|
|
0.001816150000 0.000000000000 0.579444000000 0.000000000000 0.000000000000
|
|
0.001882960000 0.000000000000 0.483272000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.701000000000 0.600000000000 0.196000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 13.940000000000 6.334000000000 2.694000000000 2.562000000000 0.976800000000 0.431300000000 0.162500000000 0.059100000000
|
|
|
|
0.000049297000 0.000000000000 -0.000013830400 0.000000000000 0.000000000000 0.000004185460 0.000000000000 0.000000000000
|
|
0.000383029000 0.000000000000 -0.000107279000 0.000000000000 0.000000000000 0.000032439500 0.000000000000 0.000000000000
|
|
0.002008540000 0.000000000000 -0.000565083000 0.000000000000 0.000000000000 0.000171105000 0.000000000000 0.000000000000
|
|
0.008385580000 0.000000000000 -0.002361350000 0.000000000000 0.000000000000 0.000714176000 0.000000000000 0.000000000000
|
|
0.029470300000 0.000000000000 -0.008458860000 0.000000000000 0.000000000000 0.002567050000 0.000000000000 0.000000000000
|
|
0.087832500000 0.000000000000 -0.025963800000 0.000000000000 0.000000000000 0.007885520000 0.000000000000 0.000000000000
|
|
0.211473000000 0.000000000000 -0.068636200000 0.000000000000 0.000000000000 0.021086700000 0.000000000000 0.000000000000
|
|
0.365364000000 0.000000000000 -0.141874000000 0.000000000000 0.000000000000 0.044226400000 0.000000000000 0.000000000000
|
|
0.340884000000 0.000000000000 -0.199319000000 0.000000000000 0.000000000000 0.065167000000 0.000000000000 0.000000000000
|
|
0.102133000000 0.000000000000 -0.019566200000 0.000000000000 0.000000000000 0.006030120000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003116750000 0.000000000000 0.499741000000 0.000000000000 0.000000000000 -0.206495000000 0.000000000000 0.000000000000
|
|
0.001057510000 0.000000000000 0.563736000000 0.000000000000 0.000000000000 -0.405871000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000378000000 0.000000000000 0.079032500000 0.000000000000 1.000000000000 0.075955800000 0.000000000000 0.000000000000
|
|
0.000156136000 0.000000000000 -0.008350910000 0.000000000000 0.000000000000 0.725661000000 0.000000000000 0.000000000000
|
|
-0.000051412600 0.000000000000 0.002324560000 0.000000000000 0.000000000000 0.394423000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.693000000000 7.240000000000 3.117000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000 0.041900000000
|
|
|
|
0.000000000000 0.002404480000 0.000000000000 0.000000000000 -0.000652145000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019214800000 0.000000000000 0.000000000000 -0.005194450000 0.000000000000 0.000000000000
|
|
0.000000000000 0.088509700000 0.000000000000 0.000000000000 -0.024693800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.256020000000 0.000000000000 0.000000000000 -0.072816700000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.436927000000 0.000000000000 0.000000000000 -0.134030000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.350334000000 0.000000000000 0.000000000000 -0.094774200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.058549500000 0.000000000000 1.000000000000 0.262289000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.004584230000 0.000000000000 0.000000000000 0.564667000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.002269700000 0.000000000000 0.000000000000 0.341250000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.506000000000 3.537000000000 1.046000000000 0.344000000000 0.135000000000
|
|
|
|
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
|
|
|
|
3.014000000000 0.706000000000 0.312000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 18.831000000000 11.080000000000 9.277000000000 5.075000000000 4.570000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000 0.051900000000
|
|
|
|
0.000023168800 0.000000000000 0.000000000000 0.000000000000 -0.000006496490 0.000000000000 0.000000000000 0.000001966450 0.000000000000 0.000000000000
|
|
0.000180154000 0.000000000000 0.000000000000 0.000000000000 -0.000050489500 0.000000000000 0.000000000000 0.000015262000 0.000000000000 0.000000000000
|
|
0.000947782000 0.000000000000 0.000000000000 0.000000000000 -0.000266113000 0.000000000000 0.000000000000 0.000080608600 0.000000000000 0.000000000000
|
|
0.004001390000 0.000000000000 0.000000000000 0.000000000000 -0.001124990000 0.000000000000 0.000000000000 0.000339960000 0.000000000000 0.000000000000
|
|
0.014462900000 0.000000000000 0.000000000000 0.000000000000 -0.004104970000 0.000000000000 0.000000000000 0.001245510000 0.000000000000 0.000000000000
|
|
0.045658600000 0.000000000000 0.000000000000 0.000000000000 -0.013198700000 0.000000000000 0.000000000000 0.003996120000 0.000000000000 0.000000000000
|
|
0.123248000000 0.000000000000 0.000000000000 0.000000000000 -0.037534200000 0.000000000000 0.000000000000 0.011475100000 0.000000000000 0.000000000000
|
|
0.264369000000 0.000000000000 0.000000000000 0.000000000000 -0.089723300000 0.000000000000 0.000000000000 0.027550400000 0.000000000000 0.000000000000
|
|
0.382989000000 0.000000000000 0.000000000000 0.000000000000 -0.167671000000 0.000000000000 0.000000000000 0.053291700000 0.000000000000 0.000000000000
|
|
0.270934000000 0.000000000000 0.000000000000 0.000000000000 -0.174763000000 0.000000000000 0.000000000000 0.057124600000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047140400000 0.000000000000 0.000000000000 0.000000000000 0.114909000000 0.000000000000 0.000000000000 -0.039520100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003717660000 0.000000000000 0.000000000000 0.000000000000 0.563618000000 0.000000000000 0.000000000000 -0.264343000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002191580000 0.000000000000 0.000000000000 0.000000000000 0.441606000000 0.000000000000 0.000000000000 -0.349291000000 0.000000000000 0.000000000000
|
|
-0.000849850000 0.000000000000 0.000000000000 0.000000000000 0.042669700000 1.000000000000 0.000000000000 0.269671000000 0.000000000000 0.000000000000
|
|
0.000424664000 0.000000000000 0.000000000000 0.000000000000 -0.006672290000 0.000000000000 1.000000000000 0.676073000000 0.000000000000 0.000000000000
|
|
-0.000120018000 0.000000000000 0.000000000000 0.000000000000 0.001907290000 0.000000000000 0.000000000000 0.284679000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 18.338000000000 8.787000000000 8.492000000000 3.932000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000 0.037600000000
|
|
|
|
0.000000000000 0.000000000000 0.000474039000 0.000000000000 0.000000000000 -0.000128266000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004064120000 0.000000000000 0.000000000000 -0.001093560000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.021335500000 0.000000000000 0.000000000000 -0.005834290000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.079461100000 0.000000000000 0.000000000000 -0.021925800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.208927000000 0.000000000000 0.000000000000 -0.060138500000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.364945000000 0.000000000000 0.000000000000 -0.106929000000 0.000000000000 0.000000000000 0.000000000000
|
|
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 0.371725000000 0.000000000000 0.000000000000 -0.122454000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.146292000000 0.000000000000 0.000000000000 0.038361900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.010790600000 0.000000000000 1.000000000000 0.385256000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001170040000 0.000000000000 0.000000000000 0.507265000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000339408000 0.000000000000 0.000000000000 0.227218000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.991000000000 10.312000000000 3.799000000000 1.551000000000 0.628000000000 0.254000000000 0.095200000000
|
|
|
|
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
|
|
|
|
15.188000000000 3.389000000000 1.089000000000 0.423000000000 0.217000000000
|
|
|
|
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
|
|
|
|
3.239000000000 0.827000000000 0.378000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000 0.047900000000
|
|
|
|
0.000001813500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000508303 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014111800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000003956330 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000074240600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000020809500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000314131000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000088117500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001146420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000321742000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003738880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001052770000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011094600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003141830000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030115200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.008663630000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073914500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.021935300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158258000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.050258400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274753000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.099541400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334066000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.157647000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217589000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.146024000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045727800000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.069223000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000134739000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.430412000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001639330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.490802000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000522212000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.158390000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180648000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008398850000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000099931200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000768484000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000019217500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000227146000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000 0.034800000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000235702000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002051580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.011154300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.043981600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.129994000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.272959000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.383690000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.291870000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.070446400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001287610000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001826230000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000019901300 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
54.649000000000 25.770000000000 12.152000000000 5.731000000000 3.781000000000 1.529000000000 0.618000000000 0.250000000000 0.100300000000
|
|
|
|
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
|
|
|
|
24.774000000000 9.495000000000 3.639000000000 1.345000000000 0.656000000000 0.320000000000 0.164000000000
|
|
|
|
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
|
|
|
|
20.368000000000 3.756000000000 1.302000000000 0.556000000000 0.277000000000
|
|
|
|
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
|
|
|
|
3.836000000000 1.053000000000 0.607000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 6 3
|
|
16 12 3
|
|
|
|
456100.000000000000 68330.000000000000 15550.000000000000 4405.000000000000 1439.000000000000 520.400000000000 203.100000000000 83.960000000000 36.200000000000 15.830000000000 6.334000000000 2.694000000000 0.431300000000 0.976800000000 0.162500000000 0.059100000000
|
|
|
|
0.000049300000 -0.000013800000 0.000004200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000383000000 -0.000107300000 0.000032400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002008500000 -0.000565100000 0.000171100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008385600000 -0.002361400000 0.000714200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029470300000 -0.008458900000 0.002567100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087832500000 -0.025963800000 0.007885500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.211473000000 -0.068636200000 0.021086700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.365364000000 -0.141874000000 0.044226400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.340884000000 -0.199319000000 0.065167000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102133000000 -0.019566200000 0.006030100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003116800000 0.499741000000 -0.206495000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001057500000 0.563736000000 -0.405871000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000156100000 -0.008350900000 0.725661000000 0.000000000000 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
|
|
|
|
663.300000000000 156.800000000000 49.980000000000 18.420000000000 7.240000000000 2.922000000000 1.022000000000 0.381800000000 0.130100000000 0.041900000000 4.810500000000 0.803000000000
|
|
|
|
0.002404500000 -0.000652100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019214800000 -0.005194400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088509700000 -0.024693800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256020000000 -0.072816700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.436927000000 -0.134030000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.350334000000 -0.094774200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058549500000 0.262289000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004584200000 0.564667000000 0.000000000000 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
|
|
|
|
6.214200000000 0.992100000000 0.306400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 7 4 2
|
|
17 13 4 2
|
|
|
|
834900.000000000000 125000.000000000000 28430.000000000000 8033.000000000000 2608.000000000000 933.900000000000 360.000000000000 147.000000000000 62.880000000000 27.600000000000 11.080000000000 5.075000000000 2.278000000000 0.777500000000 0.352700000000 0.143100000000 0.051900000000
|
|
|
|
0.000023200000 -0.000006500000 0.000002000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000180200000 -0.000050500000 0.000015300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000947800000 -0.000266100000 0.000080600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004001400000 -0.001125000000 0.000340000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014462900000 -0.004105000000 0.001245500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045658600000 -0.013198700000 0.003996100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123248000000 -0.037534200000 0.011475100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.264369000000 -0.089723300000 0.027550400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382989000000 -0.167671000000 0.053291700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270934000000 -0.174763000000 0.057124600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047140400000 0.114909000000 -0.039520100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003717700000 0.563618000000 -0.264343000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002191600000 0.441606000000 -0.349291000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
1703.000000000000 403.600000000000 130.300000000000 49.050000000000 20.260000000000 8.787000000000 3.919000000000 1.765000000000 0.720700000000 0.283900000000 0.106000000000 0.037600000000 5.648800000000
|
|
|
|
0.000474000000 -0.000128300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004064100000 -0.001093600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021335500000 -0.005834300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079461100000 -0.021925800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.208927000000 -0.060138500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364945000000 -0.106929000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371725000000 -0.122454000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146292000000 0.038361900000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
10.399000000000 2.410100000000 0.666400000000 0.244200000000
|
|
|
|
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
|
|
|
|
0.866200000000 0.328900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 5 3 2
|
|
21 13 5 3 2
|
|
|
|
6410000.000000000000 959600.000000000000 218300.000000000000 61810.000000000000 20140.000000000000 7264.000000000000 2832.000000000000 1175.000000000000 512.600000000000 233.000000000000 109.500000000000 52.860000000000 25.840000000000 12.170000000000 6.030000000000 3.012000000000 1.511000000000 0.660400000000 0.292600000000 0.125400000000 0.047900000000
|
|
|
|
0.000001800000 -0.000000500000 0.000000200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014100000 -0.000004000000 0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000074200000 -0.000020800000 0.000006300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000314100000 -0.000088100000 0.000026600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001146400000 -0.000321700000 0.000097400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003738900000 -0.001052800000 0.000318400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011094600000 -0.003141800000 0.000952400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030115200000 -0.008663600000 0.002624300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073914500000 -0.021935300000 0.006681600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158258000000 -0.050258400000 0.015359500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274753000000 -0.099541400000 0.030943200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334066000000 -0.157647000000 0.050063800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217589000000 -0.146024000000 0.048978200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045727800000 0.069223000000 -0.026080700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000134700000 0.430412000000 -0.178426000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001639300000 0.490802000000 -0.332324000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2548.000000000000 603.700000000000 195.600000000000 74.150000000000 30.940000000000 13.690000000000 6.229000000000 2.878000000000 1.282000000000 0.564100000000 0.234800000000 0.093120000000 0.034800000000
|
|
|
|
0.000235700000 -0.000063500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051600000 -0.000553300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011154300000 -0.003028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043981600000 -0.012065000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129994000000 -0.036634800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272959000000 -0.079076400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383690000000 -0.117422000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
15.385000000000 4.291700000000 1.599000000000 0.595700000000 0.222000000000
|
|
|
|
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
|
|
|
|
4.621200000000 0.824200000000 0.317800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.886400000000 0.361800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
9 6
|
|
|
|
601.345613600000 109.535854200000 29.644676900000 38.960418900000 9.053563500000 2.944499800000 2.129386500000 0.594093400000 0.232524100000
|
|
|
|
0.154329000000 0.000000000000 0.000000000000
|
|
0.535328100000 0.000000000000 0.000000000000
|
|
0.444634500000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.099967200000 0.000000000000
|
|
0.000000000000 0.399512800000 0.000000000000
|
|
0.000000000000 0.700115500000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.219620400000
|
|
0.000000000000 0.000000000000 0.225595400000
|
|
0.000000000000 0.000000000000 0.900398400000
|
|
|
|
38.960418900000 9.053563500000 2.944499800000 2.129386500000 0.594093400000 0.232524100000
|
|
|
|
0.155916300000 0.000000000000
|
|
0.607683700000 0.000000000000
|
|
0.391957400000 0.000000000000
|
|
0.000000000000 0.010587600000
|
|
0.000000000000 0.595167000000
|
|
0.000000000000 0.462001000000
|
|
|
|
Cl:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
9 6
|
|
|
|
1376.400000000000 207.857000000000 45.155400000000 60.801400000000 13.976500000000 3.887100000000 1.352990000000 0.526955000000 0.166714000000
|
|
|
|
0.064582700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.380363000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.678190000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.098763900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.051133800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.991337000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.222401000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.182520000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
60.801400000000 13.976500000000 3.887100000000 1.352990000000 0.526955000000 0.166714000000
|
|
|
|
0.108598000000 0.000000000000 0.000000000000
|
|
0.458682000000 0.000000000000 0.000000000000
|
|
0.601962000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.219216000000 0.000000000000
|
|
0.000000000000 0.822321000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
16 10
|
|
|
|
25180.099999999999 3780.350000000000 860.474000000000 242.145000000000 77.334900000000 26.247000000000 491.765000000000 116.984000000000 37.415300000000 13.783400000000 5.452150000000 2.225880000000 3.186490000000 1.144270000000 0.420377000000 0.142657000000
|
|
|
|
0.001833000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014034200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069097400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237452000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.483034000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.339856000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002297400000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030713700000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.112528000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.045016300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.589353000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.465206000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.251827000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.061589000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.060180000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
491.765000000000 116.984000000000 37.415300000000 13.783400000000 5.452150000000 2.225880000000 3.186490000000 1.144270000000 0.420377000000 0.142657000000
|
|
|
|
0.003989400000 0.000000000000 0.000000000000
|
|
0.030317700000 0.000000000000 0.000000000000
|
|
0.129880000000 0.000000000000 0.000000000000
|
|
0.327951000000 0.000000000000 0.000000000000
|
|
0.453527000000 0.000000000000 0.000000000000
|
|
0.252154000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.014299300000 0.000000000000
|
|
0.000000000000 0.323572000000 0.000000000000
|
|
0.000000000000 0.743507000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
6 5
|
|
13 10
|
|
|
|
105819.000000000000 15872.000000000000 3619.650000000000 1030.800000000000 339.908000000000 124.538000000000 124.538000000000 49.513500000000 20.805600000000 6.583460000000 2.564680000000 0.559763000000 0.183273000000
|
|
|
|
0.000738000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005718000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029495000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.117286000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.362949000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.584149000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.134177000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624250000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.291756000000 0.000000000000 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
|
|
|
|
589.776000000000 139.849000000000 45.141300000000 16.873300000000 6.741100000000 6.741100000000 2.771520000000 1.023870000000 0.381368000000 0.109437000000
|
|
|
|
0.002391000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018504000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.081377000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221552000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.772569000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.572244000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.992389000000 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
|
|
|
|
Cl:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
16 10 1
|
|
|
|
25180.099999999999 3780.350000000000 860.474000000000 242.145000000000 77.334900000000 26.247000000000 491.765000000000 116.984000000000 37.415300000000 13.783400000000 5.452150000000 2.225880000000 3.186490000000 1.144270000000 0.420377000000 0.142657000000
|
|
|
|
0.001833000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014034200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069097400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237452000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.483034000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.339856000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002297400000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030713700000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.112528000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.045016300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.589353000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.465206000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.251827000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.061589000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.060180000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
491.765000000000 116.984000000000 37.415300000000 13.783400000000 5.452150000000 2.225880000000 3.186490000000 1.144270000000 0.420377000000 0.142657000000
|
|
|
|
0.003989400000 0.000000000000 0.000000000000
|
|
0.030317700000 0.000000000000 0.000000000000
|
|
0.129880000000 0.000000000000 0.000000000000
|
|
0.327951000000 0.000000000000 0.000000000000
|
|
0.453527000000 0.000000000000 0.000000000000
|
|
0.252154000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.014299300000 0.000000000000
|
|
0.000000000000 0.323572000000 0.000000000000
|
|
0.000000000000 0.743507000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.750000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 1
|
|
13 10 1
|
|
|
|
105819.000000000000 15872.000000000000 3619.650000000000 1030.800000000000 339.908000000000 124.538000000000 124.538000000000 49.513500000000 20.805600000000 6.583460000000 2.564680000000 0.559763000000 0.183273000000
|
|
|
|
0.000738000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005718000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029495000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.117286000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.362949000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.584149000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.134177000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624250000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.291756000000 0.000000000000 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
|
|
|
|
589.776000000000 139.849000000000 45.141300000000 16.873300000000 6.741100000000 6.741100000000 2.771520000000 1.023870000000 0.381368000000 0.109437000000
|
|
|
|
0.002391000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018504000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.081377000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221552000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.772569000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.572244000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.992389000000 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
|
|
|
|
0.750000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
17 11 1
|
|
|
|
25180.099999999999 3780.350000000000 860.474000000000 242.145000000000 77.334900000000 26.247000000000 491.765000000000 116.984000000000 37.415300000000 13.783400000000 5.452150000000 2.225880000000 3.186490000000 1.144270000000 0.420377000000 0.142657000000 0.048300000000
|
|
|
|
0.001833000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014034000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069097000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237452000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.483034000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.339856000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002297400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030714000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.112528000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.045016000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.589353000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.465206000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.251830000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.061589000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.060180000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
491.765000000000 116.984000000000 37.415300000000 13.783400000000 5.452150000000 2.225880000000 3.186490000000 1.144270000000 0.420377000000 0.142657000000 0.048300000000
|
|
|
|
0.003989400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030318000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129880000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327951000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.453527000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252154000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.014299000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.323572000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.743507000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.750000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
7 6 1
|
|
14 11 1
|
|
|
|
105819.000000000000 15872.000000000000 3619.650000000000 1030.800000000000 339.908000000000 124.538000000000 124.538000000000 49.513500000000 20.805600000000 6.583460000000 2.564680000000 0.559763000000 0.183273000000 0.048300000000
|
|
|
|
0.000738000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005718000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029495000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.117286000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.362949000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.584149000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.134177000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624250000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.291756000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
589.776000000000 139.849000000000 45.141300000000 16.873300000000 6.741100000000 6.741100000000 2.771520000000 1.023870000000 0.381368000000 0.109437000000 0.048300000000
|
|
|
|
0.002391000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018504000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.081377000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221552000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.772569000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.572244000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.992389000000 0.000000000000 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
|
|
|
|
0.750000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
10449.827566000000 1571.736522100000 357.120655230000 100.251859350000 30.812727554000 51.923789434000 5.704576097500 2.350837680900 0.446051246720 0.168488561900
|
|
|
|
0.001970836248 0.000000000000 0.000000000000 0.000000000000
|
|
0.014754727977 0.000000000000 0.000000000000 0.000000000000
|
|
0.066679112875 0.000000000000 0.000000000000 0.000000000000
|
|
0.172289240840 0.000000000000 0.000000000000 0.000000000000
|
|
0.158837861000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.100092989090 0.000000000000 0.000000000000
|
|
0.000000000000 0.608417527530 0.000000000000 0.000000000000
|
|
0.000000000000 0.543521533550 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
307.667905690000 72.102015515000 22.532680262000 7.899176544400 2.876726832100 0.774593639550 0.210376996980
|
|
|
|
-0.008780148412 0.000000000000 0.000000000000
|
|
-0.063563355471 0.000000000000 0.000000000000
|
|
-0.240164282760 0.000000000000 0.000000000000
|
|
-0.477988665570 0.000000000000 0.000000000000
|
|
-0.385158500050 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.650000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
10449.827566000000 1571.736522100000 357.120655230000 100.251859350000 30.812727554000 51.923789434000 5.704576097500 2.350837680900 0.446051246720 0.168488561900
|
|
|
|
0.001970836248 0.000000000000 0.000000000000 0.000000000000
|
|
0.014754727977 0.000000000000 0.000000000000 0.000000000000
|
|
0.066679112875 0.000000000000 0.000000000000 0.000000000000
|
|
0.172289240840 0.000000000000 0.000000000000 0.000000000000
|
|
0.158837861000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.100092989090 0.000000000000 0.000000000000
|
|
0.000000000000 0.608417527530 0.000000000000 0.000000000000
|
|
0.000000000000 0.543521533550 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
307.667905690000 72.102015515000 22.532680262000 7.899176544400 2.876726832100 0.774593639550 0.210376996980
|
|
|
|
-0.008780148412 0.000000000000 0.000000000000
|
|
-0.063563355471 0.000000000000 0.000000000000
|
|
-0.240164282760 0.000000000000 0.000000000000
|
|
-0.477988665570 0.000000000000 0.000000000000
|
|
-0.385158500050 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.650000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 2 1
|
|
14 9 3 1
|
|
|
|
69507.990944999998 10426.156880000000 2373.233406100000 671.564200710000 218.419997900000 77.572249714000 28.888815277000 127.105271850000 39.339582961000 7.674067998900 3.874562763000 1.838583257300 0.502290575420 0.179627234200
|
|
|
|
0.000543148975 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004199046396 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021592141679 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084598850094 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247572497240 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.470169302280 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374363707160 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.025182166603 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.107861124560 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.274088215740 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.321387501400 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.686369553680 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
666.504232840000 157.642416900000 50.262520978000 18.536078105000 7.294053277700 2.943324899500 1.040497081800 0.384564150800 0.130696427320
|
|
|
|
0.002363266384 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018879300374 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087206341273 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252856129700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435071548200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.350265131650 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
|
|
|
|
4.610000000000 1.011000000000 0.339000000000
|
|
|
|
0.200000000000 0.000000000000
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.706000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 3 1
|
|
14 9 3 1
|
|
|
|
69507.990944999998 10426.156880000000 2373.233406100000 671.564200710000 218.419997900000 77.572249714000 28.888815277000 127.105271850000 39.339582961000 7.674067998900 3.874562763000 1.838583257300 0.502290575420 0.179627234200
|
|
|
|
0.000543148975 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004199046396 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021592141679 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084598850094 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247572497240 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.470169302280 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374363707160 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.025182166603 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.107861124560 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.274088215740 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.321387501400 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.686369553680 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
666.504232840000 157.642416900000 50.262520978000 18.536078105000 7.294053277700 2.943324899500 1.040497081800 0.384564150800 0.130696427320
|
|
|
|
0.002363266384 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018879300374 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087206341273 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252856129700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435071548200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.350265131650 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
|
|
|
|
4.610000000000 1.011000000000 0.339000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.706000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1467459.009499999927 219756.164330000000 50010.770300999997 14164.823918000000 4620.746552500000 1667.899163500000 650.291992650000 269.380373760000 117.067521060000 52.811766843000 461.427699880000 142.126653550000 54.437838768000 24.160770219000 9.708354030600 4.564069673300 2.119474483200 0.757223653940 0.337472245970 0.138607751490
|
|
|
|
0.000011478257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000089234300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000469110862 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001976244613 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007141993778 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022753219445 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.063959782953 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153310592380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289869524170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363480714520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018019457578 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164894423140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638915875840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
2501.945789000000 592.880592850000 192.180891860000 72.875710488000 30.436358370000 13.490178902000 6.147807141300 2.845094482000 105.393979360000 6.736973851300 1.242109577200 0.556697142540 0.233878014640 0.093164490890
|
|
|
|
0.000242426184 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002107996175 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.011432693869 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044956698060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131974761450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274936392250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383472363720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.288719438850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.034311760144 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640608189020 0.000000000000 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
|
|
|
|
5.191000000000 1.276000000000 0.583000000000 0.243000000000
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.827000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1467459.009499999927 219756.164330000000 50010.770300999997 14164.823918000000 4620.746552500000 1667.899163500000 650.291992650000 269.380373760000 117.067521060000 52.811766843000 461.427699880000 142.126653550000 54.437838768000 24.160770219000 9.708354030600 4.564069673300 2.119474483200 0.757223653940 0.337472245970 0.138607751490
|
|
|
|
0.000011478257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000089234300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000469110862 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001976244613 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007141993778 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022753219445 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.063959782953 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153310592380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289869524170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363480714520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018019457578 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164894423140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638915875840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2501.945789000000 592.880592850000 192.180891860000 72.875710488000 30.436358370000 13.490178902000 6.147807141300 2.845094482000 105.393979360000 6.736973851300 1.242109577200 0.556697142540 0.233878014640 0.093164490890
|
|
|
|
0.000242426184 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002107996175 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011432693869 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044956698060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131974761450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274936392250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383472363720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.288719438850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.034311760144 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640608189020 0.000000000000 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
|
|
|
|
5.191000000000 1.276000000000 0.583000000000 0.243000000000
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.827000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 8 2
|
|
|
|
10449.827566000000 1571.736522100000 357.120655230000 100.251859350000 30.812727554000 51.923789434000 5.704576097500 2.350837680900 0.446051246720 0.168488561900 0.055344229413
|
|
|
|
0.001970836248 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014754727977 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.066679112875 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.172289240840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.158837861000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.100092989090 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.608417527530 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.543521533550 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
|
|
|
|
307.667905690000 72.102015515000 22.532680262000 7.899176544400 2.876726832100 0.774593639550 0.210376996980 0.050046271086
|
|
|
|
-0.008780148412 0.000000000000 0.000000000000 0.000000000000
|
|
-0.063563355471 0.000000000000 0.000000000000 0.000000000000
|
|
-0.240164282760 0.000000000000 0.000000000000 0.000000000000
|
|
-0.477988665570 0.000000000000 0.000000000000 0.000000000000
|
|
-0.385158500050 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
|
|
|
|
0.650000000000 0.122848033900
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 3 1
|
|
15 10 4 1
|
|
|
|
69507.990944999998 10426.156880000000 2373.233406100000 671.564200710000 218.419997900000 77.572249714000 28.888815277000 127.105271850000 39.339582961000 7.674067998900 3.874562763000 1.838583257300 0.502290575420 0.179627234200 0.061133095854
|
|
|
|
0.000543148975 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004199046396 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021592141679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084598850094 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247572497240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.470169302280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374363707160 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.025182166603 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.107861124560 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.274088215740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.321387501400 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.686369553680 0.000000000000 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
|
|
|
|
666.504232840000 157.642416900000 50.262520978000 18.536078105000 7.294053277700 2.943324899500 1.040497081800 0.384564150800 0.130696427320 0.035381580722
|
|
|
|
0.002363266384 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018879300374 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087206341273 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252856129700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435071548200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.350265131650 0.000000000000 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
|
|
|
|
4.610000000000 1.011000000000 0.339000000000 0.099601358790
|
|
|
|
0.200000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.706000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 4 1
|
|
15 10 4 1
|
|
|
|
69507.990944999998 10426.156880000000 2373.233406100000 671.564200710000 218.419997900000 77.572249714000 28.888815277000 127.105271850000 39.339582961000 7.674067998900 3.874562763000 1.838583257300 0.502290575420 0.179627234200 0.061133095854
|
|
|
|
0.000543148975 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004199046396 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021592141679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084598850094 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247572497240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.470169302280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374363707160 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.025182166603 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.107861124560 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.274088215740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.321387501400 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.686369553680 0.000000000000 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
|
|
|
|
666.504232840000 157.642416900000 50.262520978000 18.536078105000 7.294053277700 2.943324899500 1.040497081800 0.384564150800 0.130696427320 0.035381580722
|
|
|
|
0.002363266384 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018879300374 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087206341273 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252856129700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435071548200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.350265131650 0.000000000000 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
|
|
|
|
4.610000000000 1.011000000000 0.339000000000 0.099601358790
|
|
|
|
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
|
|
|
|
0.706000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
21 15 5 2 1
|
|
|
|
1467459.009499999927 219756.164330000000 50010.770300999997 14164.823918000000 4620.746552500000 1667.899163500000 650.291992650000 269.380373760000 117.067521060000 52.811766843000 461.427699880000 142.126653550000 54.437838768000 24.160770219000 9.708354030600 4.564069673300 2.119474483200 0.757223653940 0.337472245970 0.138607751490 0.054234565513
|
|
|
|
0.000011478257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000089234300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000469110862 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001976244613 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007141993778 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022753219445 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.063959782953 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153310592380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289869524170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363480714520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018019457578 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164894423140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638915875840 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
|
|
|
|
2501.945789000000 592.880592850000 192.180891860000 72.875710488000 30.436358370000 13.490178902000 6.147807141300 2.845094482000 105.393979360000 6.736973851300 1.242109577200 0.556697142540 0.233878014640 0.093164490890 0.027256146018
|
|
|
|
0.000242426184 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002107996175 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011432693869 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044956698060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131974761450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274936392250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383472363720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.288719438850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.034311760144 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640608189020 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
5.191000000000 1.276000000000 0.583000000000 0.243000000000 0.083456538402
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.827000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
21 15 5 2 1
|
|
|
|
1467459.009499999927 219756.164330000000 50010.770300999997 14164.823918000000 4620.746552500000 1667.899163500000 650.291992650000 269.380373760000 117.067521060000 52.811766843000 461.427699880000 142.126653550000 54.437838768000 24.160770219000 9.708354030600 4.564069673300 2.119474483200 0.757223653940 0.337472245970 0.138607751490 0.054234565513
|
|
|
|
0.000011478257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000089234300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000469110862 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001976244613 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007141993778 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022753219445 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.063959782953 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153310592380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289869524170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363480714520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018019457578 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164894423140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638915875840 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
|
|
|
|
2501.945789000000 592.880592850000 192.180891860000 72.875710488000 30.436358370000 13.490178902000 6.147807141300 2.845094482000 105.393979360000 6.736973851300 1.242109577200 0.556697142540 0.233878014640 0.093164490890 0.027256146018
|
|
|
|
0.000242426184 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002107996175 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011432693869 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044956698060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131974761450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274936392250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.383472363720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.288719438850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.034311760144 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640608189020 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
5.191000000000 1.276000000000 0.583000000000 0.243000000000 0.083456538402
|
|
|
|
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
|
|
|
|
0.423000000000 1.089000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.827000000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
3 3
|
|
|
|
2.231000000000 0.472000000000 0.163100000000
|
|
|
|
-0.490058900000 0.000000000000
|
|
1.254268400000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
6.296000000000 0.633300000000 0.181900000000
|
|
|
|
-0.063564100000 0.000000000000
|
|
1.014135500000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 7 5 3
|
|
9 7 5 3
|
|
|
|
311.641774760000 65.182737347000 18.153269106000 12.125602394000 4.651052651000 1.615728258300 0.932716899620 0.495470966610 0.218295477190
|
|
|
|
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
|
|
|
|
115.956449670000 16.546125381000 7.765596434900 3.295631119900 1.604836618700 0.851486983020 0.373522893920
|
|
|
|
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
|
|
|
|
31.014314525000 7.434997370200 3.998251200800 1.054781489300 0.377228099130
|
|
|
|
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
|
|
|
|
10.863355500000 4.538493059900 1.005961358700
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 5 2
|
|
10 8 7 5 2
|
|
|
|
396.329198520000 131.640207770000 46.777303924000 17.032290106000 8.925587770600 4.049631910700 1.723282016800 1.057999607300 0.541566788310 0.227318007050
|
|
|
|
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
|
|
|
|
130.863797080000 15.683454996000 5.333079008200 3.621088868300 1.363314027600 0.843351292770 0.566617849350 0.294546449010
|
|
|
|
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
|
|
|
|
44.369007595000 13.056776020000 6.121269642000 3.048550714100 1.457028873700 0.711213974280 0.304138165310
|
|
|
|
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
|
|
|
|
13.334635630000 5.106077529000 2.006848569300 1.281522863500 0.596583822560
|
|
|
|
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
|
|
|
|
3.695300774100 1.094690809800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 9 8 6 3 1
|
|
11 9 8 6 3 1
|
|
|
|
440.588582500000 138.901221450000 44.007194578000 13.303183011000 7.477261432400 4.070137551600 1.945362587100 1.078715991200 0.712196194220 0.332426748160 0.195330395220
|
|
|
|
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
|
|
|
|
205.034021670000 94.734596899000 15.606217957000 6.613285705300 3.136918405900 1.748211729700 1.030402454300 0.562813421000 0.327893960390
|
|
|
|
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
|
|
|
|
62.987707930000 19.659559624000 8.429288007200 4.269817398100 1.877260892000 1.119533434200 0.542694985000 0.267834945860
|
|
|
|
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
|
|
|
|
15.169300936000 5.964324446000 2.787449878800 1.688778880600 0.947761352700 0.436538763960
|
|
|
|
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
|
|
|
|
4.242416867900 1.500928242400 0.722553907680
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.242255415900
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 9 7 5 3 1
|
|
12 11 9 7 5 3 1
|
|
|
|
1275.190000000000 308.271000000000 107.711000000000 34.462700000000 14.452900000000 7.544300000000 3.685440000000 1.789660000000 1.072910000000 0.736635000000 0.332604000000 0.183773000000
|
|
|
|
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
|
|
|
|
405.243000000000 117.714000000000 37.138800000000 19.320600000000 8.503760000000 4.262460000000 1.929040000000 1.246920000000 0.739900000000 0.495422000000 0.264132000000
|
|
|
|
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
|
|
|
|
118.091000000000 39.157400000000 13.190700000000 6.218710000000 2.507050000000 1.522240000000 0.872617000000 0.431274000000 0.231014000000
|
|
|
|
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
|
|
|
|
21.558400000000 10.107900000000 4.921690000000 2.194960000000 1.541620000000 0.806943000000 0.436387000000
|
|
|
|
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
|
|
|
|
6.771040000000 2.966800000000 1.635990000000 0.990518000000 0.498669000000
|
|
|
|
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
|
|
|
|
4.059470000000 1.699700000000 0.868258000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.481330000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 13 11 9 7 5 3 1
|
|
13 13 11 9 7 5 3 1
|
|
|
|
2213.430000000000 489.147000000000 98.609100000000 48.138100000000 17.886300000000 10.466800000000 4.490060000000 3.090410000000 1.902980000000 1.028180000000 0.549906000000 0.302467000000 0.152927000000
|
|
|
|
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
|
|
|
|
484.600000000000 141.375000000000 51.574600000000 24.779500000000 14.014800000000 6.502710000000 3.497850000000 2.398240000000 1.500000000000 0.950965000000 0.600892000000 0.340394000000 0.190169000000
|
|
|
|
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
|
|
|
|
144.172000000000 47.331000000000 19.188800000000 8.738400000000 4.391340000000 2.307250000000 1.617300000000 1.062320000000 0.736507000000 0.376134000000 0.177853000000
|
|
|
|
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
|
|
|
|
41.974400000000 21.015500000000 9.234880000000 4.477300000000 2.436640000000 1.670290000000 0.944375000000 0.633022000000 0.376713000000
|
|
|
|
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
|
|
|
|
13.647100000000 6.119400000000 3.145360000000 1.961210000000 1.152930000000 0.722836000000 0.484864000000
|
|
|
|
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
|
|
|
|
6.389880000000 3.184470000000 1.825610000000 1.149640000000 0.626522000000
|
|
|
|
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
|
|
|
|
4.083580000000 1.942850000000 1.068920000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.691410000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 8 6 4
|
|
10 8 6 4
|
|
|
|
311.641774760000 65.182737347000 18.153269106000 12.125602394000 4.651052651000 1.615728258300 0.932716899620 0.495470966610 0.218295477190 0.080788958600
|
|
|
|
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
|
|
|
|
115.956449670000 16.546125381000 7.765596434900 3.295631119900 1.604836618700 0.851486983020 0.373522893920 0.172912223350
|
|
|
|
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
|
|
|
|
31.014314525000 7.434997370200 3.998251200800 1.054781489300 0.377228099130 0.138290745360
|
|
|
|
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
|
|
|
|
10.863355500000 4.538493059900 1.005961358700 0.372536843370
|
|
|
|
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
|
|
|
|
Cl:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 9 8 6 3
|
|
11 9 8 6 3
|
|
|
|
396.329198520000 131.640207770000 46.777303924000 17.032290106000 8.925587770600 4.049631910700 1.723282016800 1.057999607300 0.541566788310 0.227318007050 0.092695553300
|
|
|
|
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
|
|
|
|
130.863797080000 15.683454996000 5.333079008200 3.621088868300 1.363314027600 0.843351292770 0.566617849350 0.294546449010 0.151332989510
|
|
|
|
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
|
|
|
|
44.369007595000 13.056776020000 6.121269642000 3.048550714100 1.457028873700 0.711213974280 0.304138165310 0.141029002920
|
|
|
|
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
|
|
|
|
13.334635630000 5.106077529000 2.006848569300 1.281522863500 0.596583822560 0.250755971240
|
|
|
|
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
|
|
|
|
3.695300774100 1.094690809800 0.483348844610
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 7 4 2
|
|
12 10 9 7 4 2
|
|
|
|
440.588582500000 138.901221450000 44.007194578000 13.303183011000 7.477261432400 4.070137551600 1.945362587100 1.078715991200 0.712196194220 0.332426748160 0.195330395220 0.081858283100
|
|
|
|
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
|
|
|
|
205.034021670000 94.734596899000 15.606217957000 6.613285705300 3.136918405900 1.748211729700 1.030402454300 0.562813421000 0.327893960390 0.134056220260
|
|
|
|
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
|
|
|
|
62.987707930000 19.659559624000 8.429288007200 4.269817398100 1.877260892000 1.119533434200 0.542694985000 0.267834945860 0.104626416920
|
|
|
|
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
|
|
|
|
15.169300936000 5.964324446000 2.787449878800 1.688778880600 0.947761352700 0.436538763960 0.189003912110
|
|
|
|
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
|
|
|
|
4.242416867900 1.500928242400 0.722553907680 0.363710262340
|
|
|
|
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
|
|
|
|
1.242255415900 0.570632980290
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
13 12 10 8 6 4 2
|
|
|
|
1275.190000000000 308.271000000000 107.711000000000 34.462700000000 14.452900000000 7.544300000000 3.685440000000 1.789660000000 1.072910000000 0.736635000000 0.332604000000 0.183773000000 0.075000000000
|
|
|
|
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
|
|
|
|
405.243000000000 117.714000000000 37.138800000000 19.320600000000 8.503760000000 4.262460000000 1.929040000000 1.246920000000 0.739900000000 0.495422000000 0.264132000000 0.120000000000
|
|
|
|
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
|
|
|
|
118.091000000000 39.157400000000 13.190700000000 6.218710000000 2.507050000000 1.522240000000 0.872617000000 0.431274000000 0.231014000000 0.105000000000
|
|
|
|
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
|
|
|
|
21.558400000000 10.107900000000 4.921690000000 2.194960000000 1.541620000000 0.806943000000 0.436387000000 0.200204000000
|
|
|
|
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
|
|
|
|
6.771040000000 2.966800000000 1.635990000000 0.990518000000 0.498669000000 0.284198000000
|
|
|
|
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
|
|
|
|
4.059470000000 1.699700000000 0.868258000000 0.445081000000
|
|
|
|
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
|
|
|
|
1.481330000000 0.874631000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
14 14 12 10 8 6 4 2
|
|
14 14 12 10 8 6 4 2
|
|
|
|
2213.430000000000 489.147000000000 98.609100000000 48.138100000000 17.886300000000 10.466800000000 4.490060000000 3.090410000000 1.902980000000 1.028180000000 0.549906000000 0.302467000000 0.152927000000 0.071396000000
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
484.600000000000 141.375000000000 51.574600000000 24.779500000000 14.014800000000 6.502710000000 3.497850000000 2.398240000000 1.500000000000 0.950965000000 0.600892000000 0.340394000000 0.190169000000 0.104999000000
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
144.172000000000 47.331000000000 19.188800000000 8.738400000000 4.391340000000 2.307250000000 1.617300000000 1.062320000000 0.736507000000 0.376134000000 0.177853000000 0.084758500000
|
|
|
|
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
|
|
|
|
41.974400000000 21.015500000000 9.234880000000 4.477300000000 2.436640000000 1.670290000000 0.944375000000 0.633022000000 0.376713000000 0.175544000000
|
|
|
|
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
|
|
|
|
13.647100000000 6.119400000000 3.145360000000 1.961210000000 1.152930000000 0.722836000000 0.484864000000 0.233405000000
|
|
|
|
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
|
|
|
|
6.389880000000 3.184470000000 1.825610000000 1.149640000000 0.626522000000 0.357788000000
|
|
|
|
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
|
|
|
|
4.083580000000 1.942850000000 1.068920000000 0.614143000000
|
|
|
|
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
|
|
|
|
1.691410000000 1.098060000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 6
|
|
13 11 9 6
|
|
|
|
311.641774760000 65.182737347000 18.153269106000 12.125602394000 4.651052651000 1.615728258300 0.932716899620 0.495470966610 0.218295477190 2000.160000000000 142.526000000000 34.000000000000 0.080788958587
|
|
|
|
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
|
|
|
|
115.956449670000 16.546125381000 7.765596434900 3.295631119900 1.604836618700 0.851486983020 0.373522893920 568.867000000000 43.556800000000 5.058910000000 0.172912223350
|
|
|
|
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
|
|
|
|
31.014314525000 7.434997370200 3.998251200800 1.054781489300 0.377228099130 81.148900000000 15.185200000000 2.053600000000 0.138290745360
|
|
|
|
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
|
|
|
|
10.863355500000 4.538493059900 1.005961358700 16.661300000000 2.350000000000 0.372536843370
|
|
|
|
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
|
|
|
|
Cl:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
15 13 11 8 4
|
|
15 13 11 8 4
|
|
|
|
396.329198520000 131.640207770000 46.777303924000 17.032290106000 8.925587770600 4.049631910700 1.723282016800 1.057999607300 0.541566788310 0.227318007050 880.076000000000 206.875000000000 78.471500000000 28.226300000000 0.092695553335
|
|
|
|
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
|
|
|
|
130.863797080000 15.683454996000 5.333079008200 3.621088868300 1.363314027600 0.843351292770 0.566617849350 0.294546449010 282.576000000000 60.719100000000 31.358800000000 9.145550000000 0.151332989510
|
|
|
|
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
|
|
|
|
44.369007595000 13.056776020000 6.121269642000 3.048550714100 1.457028873700 0.711213974280 0.304138165310 122.466000000000 19.730100000000 8.940020000000 0.141029002920
|
|
|
|
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
|
|
|
|
13.334635630000 5.106077529000 2.006848569300 1.281522863500 0.596583822560 28.545400000000 8.251520000000 0.250755971240
|
|
|
|
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
|
|
|
|
3.695300774100 1.094690809800 8.612040000000 0.483348844610
|
|
|
|
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
|
|
|
|
Cl:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
16 14 12 10 7 4
|
|
16 14 12 10 7 4
|
|
|
|
440.588582500000 138.901221450000 44.007194578000 13.303183011000 7.477261432400 4.070137551600 1.945362587100 1.078715991200 0.712196194220 0.332426748160 0.195330395220 1321.770000000000 237.662000000000 78.183500000000 24.195800000000 0.081858283108
|
|
|
|
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
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.000000000000 1.000000000000
|
|
|
|
205.034021670000 94.734596899000 15.606217957000 6.613285705300 3.136918405900 1.748211729700 1.030402454300 0.562813421000 0.327893960390 504.908000000000 46.359500000000 25.000000000000 10.159200000000 0.134056220260
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
62.987707930000 19.659559624000 8.429288007200 4.269817398100 1.877260892000 1.119533434200 0.542694985000 0.267834945860 225.176000000000 35.189600000000 2.831180000000 0.104626416920
|
|
|
|
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
|
|
|
|
15.169300936000 5.964324446000 2.787449878800 1.688778880600 0.947761352700 0.436538763960 48.142700000000 9.511820000000 4.077410000000 0.189003912110
|
|
|
|
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
|
|
|
|
4.242416867900 1.500928242400 0.722553907680 25.594500000000 8.804780000000 2.573120000000 0.363710262340
|
|
|
|
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
|
|
|
|
1.242255415900 8.253660000000 3.752870000000 0.570632980290
|
|
|
|
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
|
|
|
|
Cl:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
17 16 14 11 9 6 4
|
|
17 16 14 11 9 6 4
|
|
|
|
1275.190000000000 308.271000000000 107.711000000000 34.462700000000 14.452900000000 7.544300000000 3.685440000000 1.789660000000 1.072910000000 0.736635000000 0.332604000000 0.183773000000 3451.300000000000 626.980000000000 64.804300000000 5.272960000000 0.075000000000
|
|
|
|
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 0.000000000000
|
|
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
|
|
0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
405.243000000000 117.714000000000 37.138800000000 19.320600000000 8.503760000000 4.262460000000 1.929040000000 1.246920000000 0.739900000000 0.495422000000 0.264132000000 1150.020000000000 218.410000000000 66.119300000000 12.817900000000 0.120000000000
|
|
|
|
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
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.000000000000 1.000000000000
|
|
|
|
118.091000000000 39.157400000000 13.190700000000 6.218710000000 2.507050000000 1.522240000000 0.872617000000 0.431274000000 0.231014000000 275.251000000000 68.001000000000 22.726900000000 3.948450000000 0.105000000000
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
21.558400000000 10.107900000000 4.921690000000 2.194960000000 1.541620000000 0.806943000000 0.436387000000 80.576600000000 35.877800000000 7.053220000000 0.200204000000
|
|
|
|
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
|
|
|
|
6.771040000000 2.966800000000 1.635990000000 0.990518000000 0.498669000000 40.273200000000 21.304700000000 10.648000000000 0.284198000000
|
|
|
|
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
|
|
|
|
4.059470000000 1.699700000000 0.868258000000 29.906400000000 8.203050000000 0.445081000000
|
|
|
|
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
|
|
|
|
1.481330000000 8.598850000000 4.289260000000 0.874631000000
|
|
|
|
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
|
|
|
|
Cl:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
385.890057090000 130.708831930000 46.537494290000 17.246402580000 9.272919060000 5.019175840000 2.343523550000 1.158302220000 0.560628660000 0.264455620000
|
|
|
|
1.488259890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.170094710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.730443810000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
97.857763480000 17.005091460000 10.002994970000 3.121614310000 1.389177040000 0.817162960000 0.368977420000
|
|
|
|
-0.755842840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.593835910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274030070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -8.017129100000 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
|
|
|
|
72.640145630000 23.839574020000 7.417514540000 4.096773070000 1.374273030000 0.768522310000 0.291027280000
|
|
|
|
0.698363270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.981504020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369713550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.111379380000 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
|
|
|
|
5.115406880000 1.463966610000 0.666571080000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.713902520000
|
|
0.000000000000 0.709837800000
|
|
|
|
Cl:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
385.890057090000 130.708831930000 46.537494290000 17.246402580000 9.272919060000 5.019175840000 2.343523550000 1.158302220000 0.560628660000 0.264455620000
|
|
|
|
1.488259890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.170094710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.730443810000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
97.857763480000 17.005091460000 10.002994970000 3.121614310000 1.389177040000 0.817162960000 0.368977420000
|
|
|
|
-0.755842840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.593835910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274030070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -8.017129100000 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
|
|
|
|
72.640145630000 23.839574020000 7.417514540000 4.096773070000 1.374273030000 0.768522310000 0.291027280000
|
|
|
|
0.698363270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.981504020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369713550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.111379380000 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
|
|
|
|
5.115406880000 1.463966610000 0.666571080000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.713902520000
|
|
0.000000000000 0.709837800000
|
|
|
|
Cl:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 5 2
|
|
10 7 7 5 2
|
|
|
|
385.890057090000 130.708831930000 46.537494290000 17.246402580000 9.272919060000 5.019175840000 2.343523550000 1.158302220000 0.560628660000 0.264455620000
|
|
|
|
1.488259890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.170094710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.730443810000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
97.857763480000 17.005091460000 10.002994970000 3.121614310000 1.389177040000 0.817162960000 0.368977420000
|
|
|
|
-0.755842840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.593835910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.274030070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -8.017129100000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
72.640145630000 23.839574020000 7.417514540000 4.096773070000 1.374273030000 0.768522310000 0.291027280000
|
|
|
|
0.698363270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.981504020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.369713550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.111379380000 0.000000000000 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
|
|
|
|
13.334635630000 5.106077529000 2.006848569300 1.281522863500 0.596583822560
|
|
|
|
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
|
|
|
|
3.695300774100 1.094690809800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 8 7 5 2
|
|
11 8 7 5 2
|
|
|
|
385.890057090000 130.708831930000 46.537494290000 17.246402580000 9.272919060000 5.019175840000 2.343523550000 1.158302220000 0.560628660000 0.264455620000 0.129382350000
|
|
|
|
1.488259890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.170094710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.730443810000 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
|
|
|
|
97.857763480000 17.005091460000 10.002994970000 3.121614310000 1.389177040000 0.817162960000 0.368977420000 0.190500260000
|
|
|
|
-0.755842840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.593835910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.274030070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -8.017129100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
72.640145630000 23.839574020000 7.417514540000 4.096773070000 1.374273030000 0.768522310000 0.291027280000
|
|
|
|
0.698363270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.981504020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.369713550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.111379380000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
13.334635630000 5.106077529000 2.006848569300 1.281522863500 0.596583822560
|
|
|
|
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
|
|
|
|
3.695300774100 1.094690809800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
926.611000000000 172.466000000000 58.311800000000 28.260600000000 16.190000000000 8.173660000000 3.904820000000 2.078830000000 1.271030000000 0.800322000000 0.317890000000 0.163780000000
|
|
|
|
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
|
|
|
|
302.062000000000 71.196400000000 34.170000000000 16.281100000000 7.757520000000 4.305250000000 2.283640000000 1.211320000000 0.623906000000 0.335160000000
|
|
|
|
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
|
|
|
|
119.809000000000 37.040100000000 12.452600000000 7.700410000000 3.967440000000 1.677590000000 0.987833000000 0.494482000000 0.220705000000
|
|
|
|
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
|
|
|
|
15.169300936000 5.964324446000 2.787449878800 1.688778880600 0.947761352700 0.436538763960
|
|
|
|
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
|
|
|
|
4.242416867900 1.500928242400 0.722553907680
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.242255415900
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
926.611000000000 172.466000000000 58.311800000000 28.260600000000 16.190000000000 8.173660000000 3.904820000000 2.078830000000 1.271030000000 0.800322000000 0.317890000000 0.163780000000
|
|
|
|
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
|
|
|
|
302.062000000000 71.196400000000 34.170000000000 16.281100000000 7.757520000000 4.305250000000 2.283640000000 1.211320000000 0.623906000000 0.335160000000
|
|
|
|
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
|
|
|
|
119.809000000000 37.040100000000 12.452600000000 7.700410000000 3.967440000000 1.677590000000 0.987833000000 0.494482000000 0.220705000000
|
|
|
|
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
|
|
|
|
15.169300936000 5.964324446000 2.787449878800 1.688778880600 0.947761352700 0.436538763960
|
|
|
|
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
|
|
|
|
4.242416867900 1.500928242400 0.722553907680
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.242255415900
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 6 6 3
|
|
11 8 8 4
|
|
|
|
385.890057090000 130.708831930000 46.537494290000 17.246402580000 9.272919060000 5.019175840000 2.343523550000 1.158302220000 0.560628660000 0.264455620000 0.105490000000
|
|
|
|
1.488259890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.170094710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.730443810000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
97.857763480000 17.005091460000 10.002994970000 3.121614310000 1.389177040000 0.817162960000 0.368977420000 0.157925000000
|
|
|
|
-0.755842840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.593835910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274030070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -8.017129100000 0.000000000000 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
|
|
|
|
72.640145630000 23.839574020000 7.417514540000 4.096773070000 1.374273030000 0.768522310000 0.291027280000 0.152520000000
|
|
|
|
0.698363270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.981504020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369713550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.111379380000 0.000000000000 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
|
|
|
|
5.115406880000 1.463966610000 0.666571080000 0.295064000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.713902520000 0.000000000000
|
|
0.000000000000 0.709837800000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 6 2
|
|
11 8 8 6 2
|
|
|
|
385.890057090000 130.708831930000 46.537494290000 17.246402580000 9.272919060000 5.019175840000 2.343523550000 1.158302220000 0.560628660000 0.264455620000 0.064264100000
|
|
|
|
1.488259890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.170094710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.730443810000 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
|
|
|
|
97.857763480000 17.005091460000 10.002994970000 3.121614310000 1.389177040000 0.817162960000 0.368977420000 0.100806000000
|
|
|
|
-0.755842840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.593835910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.274030070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -8.017129100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
72.640145630000 23.839574020000 7.417514540000 4.096773070000 1.374273030000 0.768522310000 0.291027280000 0.111195000000
|
|
|
|
0.698363270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.981504020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.369713550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.111379380000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
13.334635630000 5.106077529000 2.006848569300 1.281522863500 0.596583822560 0.213989000000
|
|
|
|
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
|
|
|
|
3.695300774100 1.094690809800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 9 8 6 2
|
|
12 9 8 6 2
|
|
|
|
385.890057090000 130.708831930000 46.537494290000 17.246402580000 9.272919060000 5.019175840000 2.343523550000 1.158302220000 0.560628660000 0.264455620000 0.129382350000 0.064264100000
|
|
|
|
1.488259890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.170094710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.730443810000 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
|
|
|
|
97.857763480000 17.005091460000 10.002994970000 3.121614310000 1.389177040000 0.817162960000 0.368977420000 0.190500260000 0.100806000000
|
|
|
|
-0.755842840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.593835910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.274030070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -8.017129100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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
|
|
|
|
72.640145630000 23.839574020000 7.417514540000 4.096773070000 1.374273030000 0.768522310000 0.291027280000 0.111195000000
|
|
|
|
0.698363270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.981504020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.369713550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.111379380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
13.334635630000 5.106077529000 2.006848569300 1.281522863500 0.596583822560 0.213989000000
|
|
|
|
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
|
|
|
|
3.695300774100 1.094690809800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 10 7 3 1
|
|
13 11 10 7 3 1
|
|
|
|
926.611000000000 172.466000000000 58.311800000000 28.260600000000 16.190000000000 8.173660000000 3.904820000000 2.078830000000 1.271030000000 0.800322000000 0.317890000000 0.163780000000 0.066166600000
|
|
|
|
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
|
|
|
|
302.062000000000 71.196400000000 34.170000000000 16.281100000000 7.757520000000 4.305250000000 2.283640000000 1.211320000000 0.623906000000 0.335160000000 0.136114000000
|
|
|
|
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
|
|
|
|
119.809000000000 37.040100000000 12.452600000000 7.700410000000 3.967440000000 1.677590000000 0.987833000000 0.494482000000 0.220705000000 0.090679000000
|
|
|
|
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
|
|
|
|
15.169300936000 5.964324446000 2.787449878800 1.688778880600 0.947761352700 0.436538763960 0.176781000000
|
|
|
|
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
|
|
|
|
4.242416867900 1.500928242400 0.722553907680
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.242255415900
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 3
|
|
13 11 9 3
|
|
|
|
7082.797058100000 2109.309507600000 768.412818730000 284.792554160000 116.553317310000 46.394820985000 21.956303390000 9.993027213800 4.719945955600 2.657339615900 1.081348112900 0.531546791990 0.233670390590
|
|
|
|
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
|
|
|
|
973.735285090000 278.991093470000 105.886445160000 45.231846876000 20.289166152000 9.582938379100 4.464167856300 2.362561212000 1.149196424300 0.603102172440 0.305909113340
|
|
|
|
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
|
|
|
|
204.380300630000 63.693893315000 25.726668979000 11.602467273000 5.457454150900 2.883839761900 1.339402362500 0.616492221770 0.274701432120
|
|
|
|
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
|
|
|
|
4.204066400000 1.201161830760 0.499161830760
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cl:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 3 1
|
|
13 11 9 3 1
|
|
|
|
7082.797058100000 2109.309507600000 768.412818730000 284.792554160000 116.553317310000 46.394820985000 21.956303390000 9.993027213800 4.719945955600 2.657339615900 1.081348112900 0.531546791990 0.233670390590
|
|
|
|
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
|
|
|
|
973.735285090000 278.991093470000 105.886445160000 45.231846876000 20.289166152000 9.582938379100 4.464167856300 2.362561212000 1.149196424300 0.603102172440 0.305909113340
|
|
|
|
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
|
|
|
|
204.380300630000 63.693893315000 25.726668979000 11.602467273000 5.457454150900 2.883839761900 1.339402362500 0.616492221770 0.274701432120
|
|
|
|
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
|
|
|
|
4.204066400000 1.201161830760 0.499161830760
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.861161830760
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 9 4 2 1
|
|
13 11 9 4 2 1
|
|
|
|
7082.797058100000 2109.309507600000 768.412818730000 284.792554160000 116.553317310000 46.394820985000 21.956303390000 9.993027213800 4.719945955600 2.657339615900 1.081348112900 0.531546791990 0.233670390590
|
|
|
|
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
|
|
|
|
973.735285090000 278.991093470000 105.886445160000 45.231846876000 20.289166152000 9.582938379100 4.464167856300 2.362561212000 1.149196424300 0.603102172440 0.305909113340
|
|
|
|
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
|
|
|
|
204.380300630000 63.693893315000 25.726668979000 11.602467273000 5.457454150900 2.883839761900 1.339402362500 0.616492221770 0.274701432120
|
|
|
|
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
|
|
|
|
4.204066400000 0.378550000000 0.752550000000 1.675550000000
|
|
|
|
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
|
|
|
|
0.547550000000 1.213550000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.951550000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 11 9 4 3 2 1
|
|
13 11 9 4 3 2 1
|
|
|
|
7082.797058100000 2109.309507600000 768.412818730000 284.792554160000 116.553317310000 46.394820985000 21.956303390000 9.993027213800 4.719945955600 2.657339615900 1.081348112900 0.531546791990 0.233670390590
|
|
|
|
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
|
|
|
|
973.735285090000 278.991093470000 105.886445160000 45.231846876000 20.289166152000 9.582938379100 4.464167856300 2.362561212000 1.149196424300 0.603102172440 0.305909113340
|
|
|
|
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
|
|
|
|
204.380300630000 63.693893315000 25.726668979000 11.602467273000 5.457454150900 2.883839761900 1.339402362500 0.616492221770 0.274701432120
|
|
|
|
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
|
|
|
|
0.359260000000 0.727260000000 1.638260000000 3.890260000000
|
|
|
|
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
|
|
|
|
0.429260000000 0.765260000000 1.454260000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.665260000000 1.411260000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.162260000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 4 1
|
|
16 12 10 4 1
|
|
|
|
4314.492304000000 1746.805329200000 742.289219900000 330.605087100000 154.066270400000 74.966927200000 37.995926200000 20.002388300000 10.901937200000 6.129562500000 3.540944600000 2.092553400000 1.259119500000 0.767609200000 0.471692600000 0.290624800000
|
|
|
|
0.113952135600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.139790512000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435427175400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.646778648900 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 0.599628283000 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
|
|
|
|
608.031690100000 222.271889100000 85.750427500000 34.805163700000 14.807711900000 6.574414600000 3.030699800000 1.442282600000 0.704077600000 0.350161900000 0.176131500000 0.088932000000
|
|
|
|
0.159951241600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.487907544700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.858115276700 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
|
|
|
|
195.876234400000 65.640547600000 27.113701200000 12.122090900000 5.564124300000 2.544285900000 1.190253800000 0.566146500000 0.272023100000 0.131146000000
|
|
|
|
0.204625805000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.978840272900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
8.531085000000 2.419705500000 0.892292500000 0.355202400000
|
|
|
|
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
|
|
|
|
1.031984300000
|
|
|
|
1.000000000000
|
|
|
|
Cl:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 3 1 1
|
|
14 5 5 2 1
|
|
|
|
8044.276624000000 2924.512395400000 1110.816873900000 439.905076100000 181.198728700000 77.414830200000 34.197727300000 15.564839700000 7.270787300000 3.471190000000 1.686080800000 0.829312500000 0.411012400000 0.204219000000
|
|
|
|
0.830660500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.614620300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
5.005139800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
9.986327300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
11.344397000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.672662900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.604322700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 5.753929100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 6.063890700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.319932600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.394732000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.933403600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.486417500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.078177800000
|
|
|
|
12.256499300000 4.892257500000 1.926546000000 0.752598900000 0.293218900000
|
|
|
|
0.056308600000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.056300700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.046922200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.007175800000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.016232500000
|
|
|
|
28.437050400000 7.277229800000 2.311162100000 0.858094300000 0.337622700000
|
|
|
|
-0.026540400000 0.000000000000 0.000000000000
|
|
0.013484800000 0.000000000000 0.000000000000
|
|
-0.013645200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.013160800000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.004537200000
|
|
|
|
1.203568500000 0.470000000000
|
|
|
|
1.000000000000
|
|
1.000000000000
|
|
|
|
0.752110000000
|
|
|
|
-0.002669900000
|
|
|
|
Cl:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
5 5 4 3 1
|
|
5 5 4 3 1
|
|
|
|
10.336759000000 3.206864000000 0.994894000000 0.308655000000 0.110719000000
|
|
|
|
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
|
|
|
|
10.100670000000 3.071309000000 0.933893000000 0.283969000000 0.081064000000
|
|
|
|
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
|
|
|
|
18.708830000000 11.616992000000 1.138737000000 0.339721000000
|
|
|
|
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
|
|
|
|
6.510437000000 1.019373000000 0.388498000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.912623000000
|
|
|
|
1.000000000000
|
|
|
|
Cl: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
|
|
|
|
7.615912000000 1.700931000000 0.473695000000 0.108498000000
|
|
|
|
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
|
|
|
|
13.838955000000 4.170520000000 1.962492000000 0.555628000000 0.084739000000
|
|
|
|
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
|
|
|
|
24.875052000000 10.080369000000 2.023674000000 0.508474000000
|
|
|
|
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
|
|
|
|
6.853132000000 1.062528000000 0.471852000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.289118000000 0.592320000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
5 5 4 3 2 1
|
|
5 5 4 3 2 1
|
|
|
|
15.291693000000 2.371207000000 1.312610000000 0.524092000000 0.229353000000
|
|
|
|
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
|
|
|
|
17.470056000000 11.668479000000 1.951193000000 1.303469000000 0.449634000000
|
|
|
|
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
|
|
|
|
28.597451000000 8.482235000000 2.844324000000 0.863806000000
|
|
|
|
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
|
|
|
|
6.458930000000 0.728968000000 0.303093000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.229273000000 0.560077000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.074615000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
5 5 5 3 3 2 1
|
|
5 5 5 3 3 2 1
|
|
|
|
29.237008000000 7.586851000000 1.074544000000 0.438585000000 0.174934000000
|
|
|
|
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
|
|
|
|
40.395892000000 12.957191000000 2.222777000000 0.803345000000 0.380124000000
|
|
|
|
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
|
|
|
|
42.400770000000 19.446194000000 4.102058000000 0.784003000000 0.309015000000
|
|
|
|
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
|
|
|
|
13.019310000000 5.090820000000 1.990616000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.939661000000 0.830002000000 0.391908000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.806305000000 0.795238000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.179689000000
|
|
|
|
1.000000000000
|
|
|
|
Cl: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
|
|
|
|
9.460006000000 2.010035000000 0.440676000000 0.105403000000
|
|
|
|
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
|
|
|
|
15.103167000000 2.114878000000 0.359742000000 0.073131000000
|
|
|
|
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
|
|
|
|
35.006461000000 10.352036000000 4.147621000000 0.561231000000
|
|
|
|
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
|
|
|
|
6.022635000000 1.069364000000 0.421325000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.912437000000
|
|
|
|
1.000000000000
|
|
|
|
Cl: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
|
|
|
|
2.024335000000 0.524449000000 0.235091000000 0.091108000000
|
|
|
|
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
|
|
|
|
8.455360000000 1.814977000000 0.446755000000 0.183344000000
|
|
|
|
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
|
|
|
|
45.075992000000 5.297218000000 1.149119000000 0.390612000000
|
|
|
|
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
|
|
|
|
5.905210000000 1.293926000000 0.492185000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.275934000000 0.600452000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cl: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
|
|
|
|
3.645706000000 0.989804000000 0.438944000000 0.189423000000
|
|
|
|
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
|
|
|
|
20.809785000000 1.921379000000 0.849433000000 0.354684000000
|
|
|
|
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
|
|
|
|
66.017419000000 6.434211000000 2.400063000000 0.889551000000
|
|
|
|
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
|
|
|
|
13.959655000000 1.621121000000 0.475520000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.315168000000 0.592003000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.082843000000
|
|
|
|
1.000000000000
|
|
|
|
Cl:cc-pVTZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
13 9 8 2
|
|
13 11 9 3
|
|
|
|
7732.740175752678 2130.348399110100 561.996439894489 193.783451363741 195.810258681862 87.354724073595 31.505393963321 43.402256283417 3.062001055599 2.579709598253 1.080101142852 0.592864412626 0.232607005447
|
|
|
|
0.999979914622 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999632636038 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999980448506 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999743043489 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000029926704 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999670968958 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999952765270 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999980422523 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999887441017 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000058126785 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999962962550 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000347643533 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000021685436
|
|
|
|
1847.965872403212 381.662014054796 140.716760326040 47.901783445713 18.791746866085 7.657184741432 2.790133746200 2.273731578682 1.127604154990 0.603259670023 0.285371321338
|
|
|
|
1.000034550611 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999962049705 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000003243123 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999432503848 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999957486266 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999178622271 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999954941624 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999853306314 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999912707217
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
246.095599474118 71.540097124214 23.027294427851 14.499818552270 5.155446597682 3.785455523384 1.330419758888 0.782888053618 0.287783711602
|
|
|
|
0.999971741891 0.000000000100 0.000000000100 0.000000009600 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999968601214 0.000000000100 0.000000000250 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999731300558 0.000000000243 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999972106968 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000119330 0.999984813515 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000043 0.000000000100 0.999965658539 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000750 0.000000000100 0.000000000100 1.000003654612 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000223 0.000000000100 0.000000000100 0.000000000100 0.999966320291
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000909 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
2.005651548730 1.259055763870 0.500001077225
|
|
|
|
0.999955784937 0.000000000100
|
|
0.000000000100 0.999989006377
|
|
0.000000000100 0.000000000100
|
|
|
|
Cl:cc-pVQZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
13 10 8 2
|
|
13 11 9 3
|
|
|
|
8201.424799651955 1601.301910405247 1162.823515116969 295.159104933268 140.532503474258 53.205779952927 25.280316612528 11.603467392266 4.399192794315 2.553332582110 1.083129779336 0.569141359474 0.282819146176
|
|
|
|
1.000204388616 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000262970545 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999984625886 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000202622286 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000013488433 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999997214092 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000112526129 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999380686840 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000019587829 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999723049599 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000480094100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999897199385 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000271346233
|
|
|
|
1743.150996574042 547.071778125714 233.396671551813 136.762066035418 82.901690821408 4.278331295020 3.781182539157 2.330944084397 1.172540193799 0.633466778670 0.305795003406
|
|
|
|
0.999792551659 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999797777683 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000101558938 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999938151463 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000042871180 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000362109086 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000152757402 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000115818090 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.998235510775 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000050042237
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
460.380076849124 213.820617184717 12.663512346881 12.524584518759 4.784597170433 3.071968362201 1.368032909382 0.617443313675 0.317000688361
|
|
|
|
1.000576347913 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999901242904 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000092607798 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000279738445 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000643503124 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999974597752 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999686016417 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000247921726
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
3.632067545101 1.178918150711 0.641520956988
|
|
|
|
1.000116389933 0.000000000100
|
|
0.000000000100 0.999825453255
|
|
0.000000000100 0.000000000100
|
|
|
|
Cl:LANL2DZ-ECP-10
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 10 LMAX =2
|
|
d-ul
|
|
-10.000000000000 1 94.813000000000
|
|
66.272917000000 2 165.644000000000
|
|
-28.968595000000 2 30.831700000000
|
|
-12.866337000000 2 10.584100000000
|
|
-1.710217000000 2 3.770400000000
|
|
s-ul
|
|
3.000000000000 0 128.839100000000
|
|
12.852851000000 1 120.378600000000
|
|
275.672398000000 2 63.562200000000
|
|
115.677712000000 2 18.069500000000
|
|
35.060609000000 2 3.814200000000
|
|
p-ul
|
|
5.000000000000 0 216.526300000000
|
|
7.479486000000 1 46.572300000000
|
|
613.032000000000 2 147.468500000000
|
|
280.800685000000 2 48.986900000000
|
|
107.878824000000 2 13.209600000000
|
|
15.343956000000 2 3.183100000000
|
|
*
|
|
|